flow_filelinking.yaml0000644000000000017500000001303115006473430013073 0ustar root- parameter: input_spectra target: input_spectra/specs_ms.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf - parameter: input_libraries target: input_libraries/SUMNER.mgf - parameter: input_libraries target: input_libraries/CMMC-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-MISC.mgf - parameter: input_libraries target: input_libraries/ECRFS_DB.mgf - parameter: input_libraries target: input_libraries/BERKELEY-LAB.mgf - parameter: input_libraries target: input_libraries/MASSBANKEU.mgf - parameter: input_libraries target: input_libraries/NEO-MSMS.mgf - parameter: input_libraries target: input_libraries/PHENOLICSDB.mgf - parameter: input_libraries target: input_libraries/MASSBANK.mgf - parameter: input_libraries target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/WINE-DB-ORBITRAP.mgf - parameter: input_libraries target: input_libraries/GNPS-LIBRARY.mgf - parameter: input_libraries target: input_libraries/PSU-MSMLS.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf - parameter: input_libraries target: input_libraries/MMV_POSITIVE.mgf - parameter: input_libraries target: input_libraries/MSNLIB-POSITIVE.mgf - parameter: input_libraries target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/WINE-DB-QTOF.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf - parameter: input_libraries target: input_libraries/MONA.mgf - parameter: input_libraries target: input_libraries/GNPS-NIST14-MATCHES.mgf - parameter: input_libraries target: input_libraries/RESPECT.mgf - parameter: input_libraries target: input_libraries/BILELIB19.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/MCE-DRUG.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf - parameter: input_libraries target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf - parameter: input_libraries target: input_libraries/CMMC-FOOD-BIOMARKERS.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf - parameter: input_libraries target: input_libraries/LEAFBOT.mgf - parameter: input_libraries target: input_libraries/CASMI.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf - parameter: input_libraries target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf - parameter: input_libraries target: input_libraries/HMDB.mgf - parameter: input_libraries target: input_libraries/GNPS-SCIEX-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-MSMLS.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf - parameter: input_libraries target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf - parameter: input_libraries target: input_libraries/WFSR-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-EMBL-MCF.mgf - parameter: input_libraries target: input_libraries/XANTHONES-DB.mgf - parameter: input_libraries target: input_libraries/AASDB.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/MSNLIB-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/BMDMS-NP.mgf - parameter: input_libraries target: input_libraries/GNPS-FAULKNERLEGACY.mgf - parameter: input_libraries target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf - parameter: input_libraries target: input_libraries/UM-NPDC.mgf - parameter: input_libraries target: input_libraries/MIADB.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MMV_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf - parameter: input_libraries target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf - parameter: input_libraries target: input_libraries/LDB_POSITIVE.mgf - parameter: input_libraries target: input_libraries/LDB_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/IQAMDB.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf - parameter: input_libraries target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-IOBA-NHC.mgf - parameter: input_libraries target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf - parameter: input_libraries target: input_libraries/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf input_libraries/0000755000000000017500000000000015006473430012062 5ustar rootinput_libraries/MIADB.mgf0000777000000000017500000000000015006473430026314 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000017500000000000015006473430031334 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootinput_libraries/WFSR-LIBRARY.mgf0000777000000000017500000000000015006473430030432 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WFSR-LIBRARY.mgfustar rootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000017500000000000015006473430033370 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000017500000000000015006473430032546 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000017500000000000015006473430034710 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootinput_libraries/GNPS-MSMLS.mgf0000777000000000017500000000000015006473430027764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootinput_libraries/MMV_POSITIVE.mgf0000777000000000017500000000000015006473430030626 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootinput_libraries/ECRFS_DB.mgf0000777000000000017500000000000015006473430027302 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgfustar rootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000017500000000000015006473430033136 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar root././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf0000777000000000017500000000000015006473430042135 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000017500000000000015006473430037316 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000017500000000000015006473430033504 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootinput_libraries/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf0000777000000000017500000000000015006473430035060 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgfustar rootinput_libraries/SUMNER.mgf0000777000000000017500000000000015006473430026706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootinput_libraries/AASDB.mgf0000777000000000017500000000000015006473430026310 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/AASDB.mgfustar rootinput_libraries/BILELIB19.mgf0000777000000000017500000000000015006473430027314 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000017500000000000015006473430033564 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootinput_libraries/UM-NPDC.mgf0000777000000000017500000000000015006473430026772 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000017500000000000015006473430033056 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootinput_libraries/HMDB.mgf0000777000000000017500000000000015006473430026110 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootinput_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf0000777000000000017500000000000015006473430035164 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgfustar rootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000017500000000000015006473430031234 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootinput_libraries/CMMC-FOOD-BIOMARKERS.mgf0000777000000000017500000000000015006473430032464 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgfustar rootinput_libraries/XANTHONES-DB.mgf0000777000000000017500000000000015006473430030350 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar root././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf0000777000000000017500000000000015006473430042035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000017500000000000015006473430037216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootinput_libraries/PSU-MSMLS.mgf0000777000000000017500000000000015006473430027564 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000017500000000000015006473430034070 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000017500000000000015006473430033310 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000017500000000000015006473430035652 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000017500000000000015006473430032646 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootinput_libraries/CASMI.mgf0000777000000000017500000000000015006473430026354 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000017500000000000015006473430034654 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootinput_libraries/MMV_NEGATIVE.mgf0000777000000000017500000000000015006473430030526 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootinput_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf0000777000000000017500000000000015006473430035064 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgfustar rootinput_libraries/MONA.mgf0000777000000000017500000000000015006473430026150 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000017500000000000015006473430034314 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootinput_libraries/LDB_POSITIVE.mgf0000777000000000017500000000000015006473430030532 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000017500000000000015006473430034066 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000017500000000000015006473430034624 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000017500000000000015006473430032130 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000017500000000000015006473430033006 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar root././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000017500000000000015006473430041246 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootinput_libraries/NEO-MSMS.mgf0000777000000000017500000000000015006473430027260 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000017500000000000015006473430034656 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000017500000000000015006473430032206 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000017500000000000015006473430033666 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootinput_libraries/GNPS-LIBRARY.mgf0000777000000000017500000000000015006473430030406 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000017500000000000015006473430034732 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000017500000000000015006473430032366 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootinput_libraries/BMDMS-NP.mgf0000777000000000017500000000000015006473430027216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootinput_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf0000777000000000017500000000000015006473430034004 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgfustar rootinput_libraries/RESPECT.mgf0000777000000000017500000000000015006473430027076 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootinput_libraries/BERKELEY-LAB.mgf0000777000000000017500000000000015006473430030260 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000017500000000000015006473430033014 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootinput_libraries/MCE-DRUG.mgf0000777000000000017500000000000015006473430027172 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgfustar rootinput_libraries/LDB_NEGATIVE.mgf0000777000000000017500000000000015006473430030432 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootinput_libraries/CMMC-LIBRARY.mgf0000777000000000017500000000000015006473430030326 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgfustar rootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000017500000000000015006473430037252 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000017500000000000015006473430030442 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootinput_libraries/IQAMDB.mgf0000777000000000017500000000000015006473430026556 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000017500000000000015006473430036064 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000017500000000000015006473430036136 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootinput_libraries/WINE-DB-ORBITRAP.mgf0000777000000000017500000000000015006473430031376 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-ORBITRAP.mgfustar rootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000017500000000000015006473430030436 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootinput_libraries/LEAFBOT.mgf0000777000000000017500000000000015006473430027014 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootinput_libraries/MASSBANKEU.mgf0000777000000000017500000000000015006473430027746 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootinput_libraries/PHENOLICSDB.mgf0000777000000000017500000000000015006473430030150 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootinput_libraries/MASSBANK.mgf0000777000000000017500000000000015006473430027262 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootinput_libraries/WINE-DB-QTOF.mgf0000777000000000017500000000000015006473430030254 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-QTOF.mgfustar rootinput_spectra/0000755000000000017500000000000015006473430011547 5ustar rootinput_spectra/specs_ms.mgf0000777000000000017500000000000015006473430024717 2/data/nf_data/useruploads/Xianghu/specs_ms.mgfustar rootjob_dag.html0000644000000000017500000000473315006474373011160 0ustar root 
flowchart TB
    subgraph " "
    v0["Channel.fromPath"]
    v1["Channel.fromPath"]
    v2["Channel.fromPath"]
    v7["Channel.fromPath"]
    v21["Channel.of"]
    end
    v3([prepInputFiles])
    v4([filesummary])
    subgraph " "
    v5[" "]
    v26["network_graphml_singleton_ch"]
    v28[" "]
    v29[" "]
    v31[" "]
    v33[" "]
    end
    v6([mscluster])
    v8([librarySearchData])
    v10([librarymergeResults])
    v12([summaryLibrary])
    v15([librarygetGNPSAnnotations])
    v17([calculatePairs_index])
    v19([filterNetwork])
    v20([enrichNetworkEdges])
    v22([createMetadataFile])
    v23([calculateGroupings])
    v24([enrichClusterSummary])
    v25([createNetworkGraphML])
    v27([splitNetworkComponents])
    v30([createFeatureTable])
    v32([PrepareForModiFinder])
    v9(( ))
    v11(( ))
    v13(( ))
    v16(( ))
    v18(( ))
    v0 --> v3
    v0 --> v4
    v0 --> v6
    v0 --> v22
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    v3 --> v22
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    v6 --> v23
    v6 --> v20
    v6 --> v17
    v6 --> v30
    v7 --> v8
    v7 --> v12
    v8 --> v9
    v9 --> v10
    v10 --> v11
    v12 --> v13
    v11 --> v15
    v13 --> v15
    v15 --> v16
    v17 --> v18
    v18 --> v19
    v19 --> v20
    v20 --> v24
    v20 --> v25
    v20 --> v32
    v21 --> v22
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    v23 --> v24
    v16 --> v24
    v24 --> v25
    v16 --> v25
    v25 --> v27
    v25 --> v26
    v27 --> v29
    v27 --> v28
    v30 --> v31
    v16 --> v32
    v32 --> v33
job_parameters.yaml0000644000000000017500000000234515006473430012554 0ustar rootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: d27ec89056944af094072feae42e7d8e OMETAUSER: Xianghu cal_all_pairs: index create_time: 2025-05-06 13:54:48 PDT-0700 description: Test_indexing_multi_charge [2] fragment_tolerance: '0.5' input_libraries: /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/input_libraries input_spectra: /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/input_spectra library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '6' library_topk: '1' massql_filter: None metadata_filename: NO_FILE metadata_per_file_grouping: 'No' min_cluster_size: '2' min_peak_intensity: '0.0' multi_charge: 'true' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '6' pm_tolerance: '2.0' precursor_filter: '1' publishdir: /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e redu_metadata_integration: 'No' task: d27ec89056944af094072feae42e7d8e topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: '1' workflow_version: SERVER:2025.01.28;WORKFLOW:2025.05.6 workflowname: classical_networking_workflow job_report.html0000644000000000017500001402733015006474373011743 0ustar root [dreamy_mahavira] Nextflow Workflow Report

Nextflow workflow report

[dreamy_mahavira]

Workflow execution completed successfully!
Run times
06-May-2025 20:54:56 - 06-May-2025 21:02:48 (duration: 7m 53s)
  157 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_parameters.yaml -w /data/nf_data/server/nf_work/d27ec89056944af094072feae42e7d8e -with-report /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/d27ec89056944af094072feae42e7d8e' -c /app/launchserver/nextflow_slurm.config
CPU-Hours
0.5
Launch directory
/data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e
Work directory
/data/nf_data/server/nf_work/d27ec89056944af094072feae42e7d8e
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
6aeee7087d09288a2af903ad4b045d73
Workflow session
da16f02a-8abf-4c25-a2b1-5032e1aaee4f
Workflow profile
standard
Nextflow version
version 24.04.4, build 5917 (01-08-2024 07:05 UTC)

Resource Usage

These plots give an overview of the distribution of resource usage for each process.

CPU

Memory

Job Duration

I/O

Tasks

This table shows information about each task in the workflow. Use the search box on the right to filter rows for specific values. Clicking headers will sort the table by that value and scrolling side to side will reveal more columns.

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000017500000110272715006474373012236 0ustar root

Processes execution timeline

Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)

metadata_filename/0000755000000000017500000000000015006473430012307 5ustar rootnextflow_stdout.log0000644000000000017500000016235015006474373012660 0ustar root N E X T F L O W ~ version 24.04.4 Launching `/app/workflows_user/classical_networking_workflow/nf_workflow.nf` [dreamy_mahavira] DSL2 - revision: 6aeee7087d WARN: java.net.ConnectException: Connection refused [- ] prepInputFiles - [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary - [- ] prepInputFiles - [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary - [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - [- ] prepInputFiles | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary | 0 of 39 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (3) [f5/849526] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [d3/804996] summaryLibrary (6) | 0 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (9) [f5/849526] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [51/a51a88] summaryLibrary (7) | 0 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (9) [f5/849526] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [51/a51a88] summaryLibrary (7) | 0 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (10) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [- ] filesummary | 0 of 1 [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [f7/26a7db] summaryLibrary (10) | 0 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (16) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [- ] filesummary | 0 of 1 [- ] mscluster | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [7a/f0a667] summaryLibrary (15) | 8 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (20) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 0 of 1 [fd/ee9b84] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [1f/2b8a3f] summaryLibrary (16) | 8 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (20) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 0 of 1 [fd/ee9b84] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [1f/2b8a3f] summaryLibrary (16) | 8 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (24) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [c0/b45aac] summaryLibrary (20) | 16 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (28) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [89/62574e] summaryLibrary (23) | 16 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (28) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [89/62574e] summaryLibrary (23) | 16 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (29) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [- ] librarySearchData - [- ] librarymergeResults - [a2/83bd51] summaryLibrary (22) | 22 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index - [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (34) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [- ] librarySearchData | 0 of 21 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [- ] calculatePairs_index | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (39) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [d7/323264] librarySearchData (1) | 0 of 58 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (45) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [1e/d9288f] librarySearchData (8) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (52) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [9e/0aa61e] librarySearchData (15) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (58) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [e8/ee1638] librarySearchData (21) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (65) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [e9/17e9fb] librarySearchData (26) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (72) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [11/d45e78] librarySearchData (38) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (77) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [e9/988710] librarySearchData (36) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (84) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [a0/2b7b3f] librarySearchData (47) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (92) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [62/5f226a] librarySearchData (51) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (100) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [1d/cda2bc] librarySearchData (63) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (108) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [8b/f519d8] librarySearchData (69) | 0 of 71 [- ] librarymergeResults - [b7/028622] summaryLibrary (30) | 22 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (109) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [8b/f519d8] librarySearchData (69) | 0 of 71 [- ] librarymergeResults - [ae/ef1033] summaryLibrary (33) | 23 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (110) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [8b/f519d8] librarySearchData (69) | 0 of 71 [- ] librarymergeResults - [a0/6798b8] summaryLibrary (32) | 24 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (111) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [8b/f519d8] librarySearchData (69) | 0 of 71 [- ] librarymergeResults - [5f/5fc734] summaryLibrary (31) | 25 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [87/5ccd4e] librarySearchData (2) | 4 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [1e/d9288f] librarySearchData (8) | 5 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [77/40c0f4] librarySearchData (16) | 10 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [e0/5b4b29] librarySearchData (22) | 15 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [07/b695d6] librarySearchData (31) | 16 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [38/388369] librarySearchData (37) | 23 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [85/0b913f] librarySearchData (40) | 28 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [a0/2b7b3f] librarySearchData (47) | 36 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [c3/62dcee] librarySearchData (54) | 40 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [e5/109697] librarySearchData (59) | 48 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (116) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [b1/c2dc1a] librarySearchData (71) | 56 of 71 [- ] librarymergeResults - [b1/87311c] summaryLibrary (39) | 30 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (122) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [95/bfd743] librarySearchData (64) | 58 of 71 [- ] librarymergeResults - [6f/be76b7] summaryLibrary (43) | 38 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (124) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [95/bfd743] librarySearchData (64) | 58 of 71 [- ] librarymergeResults - [9f/218f6a] summaryLibrary (46) | 38 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (130) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [5f/9d1589] librarySearchData (10) | 61 of 71 [- ] librarymergeResults - [8e/eecc60] summaryLibrary (51) | 46 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (132) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [5f/9d1589] librarySearchData (10) | 61 of 71 [- ] librarymergeResults - [91/9a832e] summaryLibrary (53) | 46 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (136) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [5f/9d1589] librarySearchData (10) | 61 of 71 [- ] librarymergeResults - [0a/96484c] summaryLibrary (56) | 50 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [- ] filterNetwork - [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (136) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [5f/9d1589] librarySearchData (10) | 61 of 71 [- ] librarymergeResults - [0a/96484c] summaryLibrary (56) | 50 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [- ] filterNetwork | 0 of 1 [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (137) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [5f/9d1589] librarySearchData (10) | 61 of 71 [- ] librarymergeResults - [0a/96484c] summaryLibrary (56) | 50 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (138) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [40/a7ea11] librarySearchData (27) | 62 of 71 [- ] librarymergeResults - [5f/a68c8f] summaryLibrary (57) | 56 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (143) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [40/a7ea11] librarySearchData (27) | 62 of 71 [- ] librarymergeResults - [df/9db956] summaryLibrary (68) | 56 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (144) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [40/a7ea11] librarySearchData (27) | 62 of 71 [- ] librarymergeResults - [39/d26ffa] summaryLibrary (63) | 62 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [- ] enrichNetworkEdges | 0 of 1 [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (151) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [40/a7ea11] librarySearchData (27) | 62 of 71 [- ] librarymergeResults - [dd/9105f4] summaryLibrary (71) | 64 of 71 [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 0 of 1 [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (151) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [40/a7ea11] librarySearchData (27) | 62 of 71 [- ] librarymergeResults - [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (151) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [62/5f226a] librarySearchData (51) | 65 of 71 [- ] librarymergeResults - [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (151) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [e8/ee1638] librarySearchData (21) | 66 of 71 [- ] librarymergeResults - [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (151) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [d1/b634dd] librarySearchData (60) | 67 of 71 [- ] librarymergeResults - [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (151) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [86/ec2aa4] librarySearchData (52) | 68 of 71 [- ] librarymergeResults - [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (151) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [9e/0aa61e] librarySearchData (15) | 69 of 71 [- ] librarymergeResults - [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (151) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [07/612e28] librarySearchData (20) | 70 of 71 [- ] librarymergeResults - [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (152) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 0 of 1 [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (152) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 0 of 1 [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations - [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (152) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [- ] librarygetGNPSAnnotations | 0 of 1 [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (153) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 0 of 1 [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (153) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 0 of 1 [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (155) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [6c/5f5e2f] enrichClusterSummary (1) | 0 of 1 [- ] createNetworkGraphML - [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [67/b8464a] PrepareForModiFinder (1) | 0 of 1 WARN: java.net.ConnectException: Connection refused executor > slurm (155) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [6c/5f5e2f] enrichClusterSummary (1) | 1 of 1 ✔ [- ] createNetworkGraphML | 0 of 1 [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [67/b8464a] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (156) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [6c/5f5e2f] enrichClusterSummary (1) | 1 of 1 ✔ [db/4b6143] createNetworkGraphML (1) | 0 of 1 [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [67/b8464a] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (156) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [6c/5f5e2f] enrichClusterSummary (1) | 1 of 1 ✔ [db/4b6143] createNetworkGraphML (1) | 0 of 1 [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [67/b8464a] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (156) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [6c/5f5e2f] enrichClusterSummary (1) | 1 of 1 ✔ [db/4b6143] createNetworkGraphML (1) | 1 of 1 ✔ [- ] splitNetworkComponents - [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [67/b8464a] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (157) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [6c/5f5e2f] enrichClusterSummary (1) | 1 of 1 ✔ [db/4b6143] createNetworkGraphML (1) | 1 of 1 ✔ [c7/fb48b7] splitNetworkComponents (1) | 0 of 1 [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [67/b8464a] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (157) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [6c/5f5e2f] enrichClusterSummary (1) | 1 of 1 ✔ [db/4b6143] createNetworkGraphML (1) | 1 of 1 ✔ [c7/fb48b7] splitNetworkComponents (1) | 1 of 1 ✔ [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [67/b8464a] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (157) [f5/849526] prepInputFiles (1) | 1 of 1 ✔ [5f/237313] filesummary (1) | 1 of 1 ✔ [fd/ee9b84] mscluster (1) | 1 of 1 ✔ [0e/a8f935] librarySearchData (24) | 71 of 71 ✔ [c3/a1117c] librarymergeResults | 1 of 1 ✔ [dd/9105f4] summaryLibrary (71) | 71 of 71 ✔ [9d/b99883] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [64/2a5187] calculatePairs_index (1) | 1 of 1 ✔ [1f/1dce4e] filterNetwork (1) | 1 of 1 ✔ [e4/ab96c1] enrichNetworkEdges (1) | 1 of 1 ✔ [54/9e1db0] createMetadataFile (1) | 1 of 1 ✔ [14/75aba0] calculateGroupings (1) | 1 of 1 ✔ [6c/5f5e2f] enrichClusterSummary (1) | 1 of 1 ✔ [db/4b6143] createNetworkGraphML (1) | 1 of 1 ✔ [c7/fb48b7] splitNetworkComponents (1) | 1 of 1 ✔ [81/c97412] createFeatureTable (1) | 1 of 1 ✔ [67/b8464a] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused Completed at: 06-May-2025 21:02:51 Duration : 7m 55s CPU hours : 0.5 Succeeded : 157 nf_cmd.sh0000644000000000017500000000116315006473430010452 0ustar rootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_parameters.yaml -w /data/nf_data/server/nf_work/d27ec89056944af094072feae42e7d8e -with-report /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_dag.html -with-weblog http://localhost:4000/nf_weblog/d27ec89056944af094072feae42e7d8e -c /app/launchserver/nextflow.confignf_output/0000755000000000017500000000000015006474344010717 5ustar rootnf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000017500000000000115006473625015146 0ustar root nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv0000644000000000017500000000000115006473454015271 0ustar root nf_output/NEO-MSMS.mgf.tsv0000644000000000017500000000000115006473454013413 0ustar root nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000017500000000000115006473625015525 0ustar root nf_output/CASMI.mgf.tsv0000644000000000017500000000000115006473606013050 0ustar root nf_output/summaryresult.tsv0000644000000000017500000000000115006473466014404 0ustar root nf_output/LEAFBOT.mgf.tsv0000644000000000017500000000000115006473606013270 0ustar root nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000017500000000000115006473613016737 0ustar root nf_output/BILELIB19.mgf.tsv0000644000000000017500000000000115006473531013425 0ustar root nf_output/LDB_POSITIVE.mgf.tsv0000644000000000017500000000000115006473637014143 0ustar root nf_output/XANTHONES-DB.mgf.tsv0000644000000000017500000000000115006473620014042 0ustar root nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000017500000000000115006473637015271 0ustar root nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000017500000000000115006473500017400 0ustar root nf_output/MONA.mgf.tsv0000644000000000017500000000000115006473512012742 0ustar root nf_output/GNPS-MSMLS.mgf.tsv0000644000000000017500000000000115006473613013652 0ustar root nf_output/modifinder_input.csv0000644000000000017500000032717115006474344015006 0ustar rootUSI1,USI2,SMILES1,SpectrumID,Compound_Name,CLUSTERID1,CLUSTERID2 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000078851,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1251,O[C@H](C/C(C(O)=O)=C\CC1)[C@@]2([H])[C@](CC2(C)C)([H])C1=C,CCMSLIB00000078851,Lychnopholic acid,782,1251 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000855784,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:805,CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O,CCMSLIB00000855784,"NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-",974,805 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00009918499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:995,O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C,CCMSLIB00009918499,Seritranolides D,1281,995 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00009918499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3113,O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C,CCMSLIB00009918499,Seritranolides D,1281,3113 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00009918499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2675,O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C,CCMSLIB00009918499,Seritranolides D,1281,2675 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00009918499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3038,O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C,CCMSLIB00009918499,Seritranolides D,1281,3038 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00009918499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3864,O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C,CCMSLIB00009918499,Seritranolides D,1281,3864 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00009918499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2726,O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C,CCMSLIB00009918499,Seritranolides D,1281,2726 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000851899,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3372,CC\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14,CCMSLIB00000851899,"NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one",2626,3372 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000851243,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:945,CC/C=C/C=C/C1(C)O\C(=C/C1=O)CC(CO)OC,CCMSLIB00000851243,"NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone",755,945 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000851899,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2986,CC\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14,CCMSLIB00000851899,"NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one",2626,2986 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012870499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1524,CC1CCC(C(C)C)C(N)(C(=O)O)C1,CCMSLIB00012870499,1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid,197,1524 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000855784,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1524,CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O,CCMSLIB00000855784,"NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-",974,1524 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000851899,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2205,CC\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14,CCMSLIB00000851899,"NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one",2626,2205 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000851899,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2675,CC\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14,CCMSLIB00000851899,"NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one",2626,2675 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000851899,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3319,CC\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14,CCMSLIB00000851899,"NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one",2626,3319 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012870499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:945,CC1CCC(C(C)C)C(N)(C(=O)O)C1,CCMSLIB00012870499,1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid,197,945 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000855784,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:945,CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O,CCMSLIB00000855784,"NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-",974,945 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000855784,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:995,CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O,CCMSLIB00000855784,"NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-",974,995 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012870499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3038,CC1CCC(C(C)C)C(N)(C(=O)O)C1,CCMSLIB00012870499,1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid,197,3038 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000855784,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3038,CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O,CCMSLIB00000855784,"NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-",974,3038 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012870499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1251,CC1CCC(C(C)C)C(N)(C(=O)O)C1,CCMSLIB00012870499,1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid,197,1251 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000855784,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2205,CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O,CCMSLIB00000855784,"NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-",974,2205 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012870499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2180,CC1CCC(C(C)C)C(N)(C(=O)O)C1,CCMSLIB00012870499,1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid,197,2180 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000855784,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1189,CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O,CCMSLIB00000855784,"NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-",974,1189 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000855784,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1010,CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O,CCMSLIB00000855784,"NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-",974,1010 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012870499,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1189,CC1CCC(C(C)C)C(N)(C(=O)O)C1,CCMSLIB00012870499,1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid,197,1189 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006117926,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:198,C(CCCC(=O)O)CCC(=O)NCC(=O)O,CCMSLIB00006117926,2271703 - 40.0 eV,498,198 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641087,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2593,CCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O,CCMSLIB00013641087,3-hydroxylauroyl glutamic acid [M+H]+,3329,2593 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006117926,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:697,C(CCCC(=O)O)CCC(=O)NCC(=O)O,CCMSLIB00006117926,2271703 - 40.0 eV,498,697 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006117926,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1887,C(CCCC(=O)O)CCC(=O)NCC(=O)O,CCMSLIB00006117926,2271703 - 40.0 eV,498,1887 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641087,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1887,CCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O,CCMSLIB00013641087,3-hydroxylauroyl glutamic acid [M+H]+,3329,1887 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641087,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:697,CCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O,CCMSLIB00013641087,3-hydroxylauroyl glutamic acid [M+H]+,3329,697 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012320741,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1271,O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O,CCMSLIB00012320741,2-HBA,968,1271 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004721177,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5636,COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1,CCMSLIB00004721177,ANISOMYCIN,1429,5636 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005761025,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1312,CCCCCCCCCCCCN(CCO)CCO,CCMSLIB00005761025,Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol,1100,1312 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004721177,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1312,COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1,CCMSLIB00004721177,ANISOMYCIN,1429,1312 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005761025,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3726,CCCCCCCCCCCCN(CCO)CCO,CCMSLIB00005761025,Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol,1100,3726 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004721177,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3726,COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1,CCMSLIB00004721177,ANISOMYCIN,1429,3726 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005766726,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3726,CCCCCCCCCCCCCCN(CCO)CCO,CCMSLIB00005766726,"Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine",2103,3726 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012766668,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3726,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,CCMSLIB00012766668,Z1517722710,2906,3726 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012766668,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:693,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,CCMSLIB00012766668,Z1517722710,2906,693 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005766726,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:693,CCCCCCCCCCCCCCN(CCO)CCO,CCMSLIB00005766726,"Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine",2103,693 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005761025,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:693,CCCCCCCCCCCCN(CCO)CCO,CCMSLIB00005761025,Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol,1100,693 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012926081,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7020,CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012926081,"ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0)",6855,7020 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013093302,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4547,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,CCMSLIB00013093302,Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4),2820,4547 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013184821,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4547,CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CCMSLIB00013184821,LRH (known structural isomers: 23; isobaric peaks in run: 0),4087,4547 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185164,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4547,CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185164,VNK (known structural isomers: 5; isobaric peaks in run: 0),4285,4547 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4547,CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185084,MKK (known structural isomers: 2; isobaric peaks in run: 1),5172,4547 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003135822,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4547,C(COCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003135822,Spectral Match to Nonaethylene glycol from NIST14,4980,4547 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012261049,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4614,CC(=NOCC(O)CNC(C)(C)C)C1CC1,CCMSLIB00012261049,Falintolol,5407,4614 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012261049,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4616,CC(=NOCC(O)CNC(C)(C)C)C1CC1,CCMSLIB00012261049,Falintolol,5407,4616 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012261049,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4619,CC(=NOCC(O)CNC(C)(C)C)C1CC1,CCMSLIB00012261049,Falintolol,5407,4619 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012261049,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6389,CC(=NOCC(O)CNC(C)(C)C)C1CC1,CCMSLIB00012261049,Falintolol,5407,6389 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012261049,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6603,CC(=NOCC(O)CNC(C)(C)C)C1CC1,CCMSLIB00012261049,Falintolol,5407,6603 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012261049,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5854,CC(=NOCC(O)CNC(C)(C)C)C1CC1,CCMSLIB00012261049,Falintolol,5407,5854 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012261049,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6060,CC(=NOCC(O)CNC(C)(C)C)C1CC1,CCMSLIB00012261049,Falintolol,5407,6060 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640893,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5854,CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12,CCMSLIB00013640893,3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+,6052,5854 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013331242,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6355,CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013331242,LKQ (known structural isomers: 7; isobaric peaks in run: 2),4475,6355 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6355,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003138415,Spectral Match to Undecaethylene glycol from NIST14,6248,6355 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004698561,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6355,O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O,CCMSLIB00004698561,dehydroxynocardamine,6805,6355 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137675,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6762,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003137675,Spectral Match to Decaethylene glycol from NIST14,5708,6762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6762,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003138415,Spectral Match to Undecaethylene glycol from NIST14,6248,6762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012249708,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6762,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,CCMSLIB00012249708,Nonoxynol-9,6873,6762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004698561,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6762,O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O,CCMSLIB00004698561,dehydroxynocardamine,6805,6762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012902604,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6388,C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12,CCMSLIB00012902604,hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0),6902,6388 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012902604,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6471,C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12,CCMSLIB00012902604,hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0),6902,6471 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012902604,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6529,C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12,CCMSLIB00012902604,hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0),6902,6529 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012902604,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7006,C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12,CCMSLIB00012902604,hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0),6902,7006 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012902604,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7048,C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12,CCMSLIB00012902604,hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0),6902,7048 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012902604,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6978,C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12,CCMSLIB00012902604,hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0),6902,6978 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013290051,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4762,CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013290051,WIK (known structural isomers: 17; isobaric peaks in run: 0),4846,4762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641558,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2766,CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C,CCMSLIB00013641558,3-hydroxytridecanoyl valine [M+Na]+,3541,2766 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013146388,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2195,CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CCMSLIB00013146388,LRN (known structural isomers: 15; isobaric peaks in run: 0),3879,2195 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013146388,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2631,CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CCMSLIB00013146388,LRN (known structural isomers: 15; isobaric peaks in run: 0),3879,2631 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013146388,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3023,CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CCMSLIB00013146388,LRN (known structural isomers: 15; isobaric peaks in run: 0),3879,3023 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013146388,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3398,CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CCMSLIB00013146388,LRN (known structural isomers: 15; isobaric peaks in run: 0),3879,3398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013146388,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6179,CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CCMSLIB00013146388,LRN (known structural isomers: 15; isobaric peaks in run: 0),3879,6179 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137675,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5561,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003137675,Spectral Match to Decaethylene glycol from NIST14,5708,5561 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640893,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6388,CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12,CCMSLIB00013640893,3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+,6052,6388 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640893,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6177,CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12,CCMSLIB00013640893,3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+,6052,6177 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640893,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6281,CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12,CCMSLIB00013640893,3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+,6052,6281 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640893,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6060,CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12,CCMSLIB00013640893,3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+,6052,6060 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640893,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6389,CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12,CCMSLIB00013640893,3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+,6052,6389 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640893,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6603,CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12,CCMSLIB00013640893,3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+,6052,6603 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640893,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6062,CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12,CCMSLIB00013640893,3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+,6052,6062 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012926081,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6471,CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012926081,"ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0)",6855,6471 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012935086,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4762,CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012935086,"beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0)",6928,4762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012935086,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6388,CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012935086,"beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0)",6928,6388 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012935086,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6529,CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012935086,"beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0)",6928,6529 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012935086,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7048,CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012935086,"beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0)",6928,7048 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012935086,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7006,CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012935086,"beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0)",6928,7006 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5844,CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185084,MKK (known structural isomers: 2; isobaric peaks in run: 1),5172,5844 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013093302,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2606,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,CCMSLIB00013093302,Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4),2820,2606 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013093302,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3439,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,CCMSLIB00013093302,Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4),2820,3439 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013093302,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3090,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,CCMSLIB00013093302,Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4),2820,3090 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013093302,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3679,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,CCMSLIB00013093302,Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4),2820,3679 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013093302,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5844,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,CCMSLIB00013093302,Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4),2820,5844 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013331242,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6389,CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013331242,LKQ (known structural isomers: 7; isobaric peaks in run: 2),4475,6389 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012472783,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6179,CCCCCCCCCCCC(=O)NCCCC(=O)O,CCMSLIB00012472783,4-aminobutanoic acid_dodecanoic acid,6596,6179 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012911704,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6179,CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1,CCMSLIB00012911704,"lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1)",6817,6179 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012249708,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6957,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,CCMSLIB00012249708,Nonoxynol-9,6873,6957 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012249708,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7041,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,CCMSLIB00012249708,Nonoxynol-9,6873,7041 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012249708,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6918,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,CCMSLIB00012249708,Nonoxynol-9,6873,6918 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185164,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3209,CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185164,VNK (known structural isomers: 5; isobaric peaks in run: 0),4285,3209 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641558,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2631,CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C,CCMSLIB00013641558,3-hydroxytridecanoyl valine [M+Na]+,3541,2631 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640918,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2631,CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O,CCMSLIB00013640918,3-hydroxyheptadecanoyl alanine [M+Na]+,4247,2631 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013297298,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2631,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O,CCMSLIB00013297298,HKK (known structural isomers: 2; isobaric peaks in run: 0),4546,2631 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004698561,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5340,O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O,CCMSLIB00004698561,dehydroxynocardamine,6805,5340 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004698561,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6581,O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O,CCMSLIB00004698561,dehydroxynocardamine,6805,6581 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004698561,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6918,O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O,CCMSLIB00004698561,dehydroxynocardamine,6805,6918 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004698561,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6991,O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O,CCMSLIB00004698561,dehydroxynocardamine,6805,6991 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004698561,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7041,O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O,CCMSLIB00004698561,dehydroxynocardamine,6805,7041 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004698561,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7085,O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O,CCMSLIB00004698561,dehydroxynocardamine,6805,7085 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011436664,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6281,O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC,CCMSLIB00011436664,histamine-C23:1,5833,6281 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012254917,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6281,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCMSLIB00012254917,Polidocanol,6784,6281 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013297298,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3398,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O,CCMSLIB00013297298,HKK (known structural isomers: 2; isobaric peaks in run: 0),4546,3398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013297298,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4762,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O,CCMSLIB00013297298,HKK (known structural isomers: 2; isobaric peaks in run: 0),4546,4762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641101,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5162,CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O,CCMSLIB00013641101,3-hydroxyoctadecanoyl glutamic acid [M+Na]+,5656,5162 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011436664,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5162,O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC,CCMSLIB00011436664,histamine-C23:1,5833,5162 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137675,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6957,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003137675,Spectral Match to Decaethylene glycol from NIST14,5708,6957 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640918,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2195,CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O,CCMSLIB00013640918,3-hydroxyheptadecanoyl alanine [M+Na]+,4247,2195 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640918,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3023,CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O,CCMSLIB00013640918,3-hydroxyheptadecanoyl alanine [M+Na]+,4247,3023 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640918,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3398,CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O,CCMSLIB00013640918,3-hydroxyheptadecanoyl alanine [M+Na]+,4247,3398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640918,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4762,CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O,CCMSLIB00013640918,3-hydroxyheptadecanoyl alanine [M+Na]+,4247,4762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013331242,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6918,CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013331242,LKQ (known structural isomers: 7; isobaric peaks in run: 2),4475,6918 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6918,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003138415,Spectral Match to Undecaethylene glycol from NIST14,6248,6918 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137675,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6693,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003137675,Spectral Match to Decaethylene glycol from NIST14,5708,6693 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012911704,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4376,CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1,CCMSLIB00012911704,"lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1)",6817,4376 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004710909,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5340,O=C1C(Cc2ccc(O)cc2)N=C(O)C2CCCN12,CCMSLIB00004710909,cyclo(tyrosyl-prolyl),2004,5340 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013331242,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5340,CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013331242,LKQ (known structural isomers: 7; isobaric peaks in run: 2),4475,5340 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013186753,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5340,N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013186753,RRQ (known structural isomers: 1; isobaric peaks in run: 3),6014,5340 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5340,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003138415,Spectral Match to Undecaethylene glycol from NIST14,6248,5340 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013184821,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3439,CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CCMSLIB00013184821,LRH (known structural isomers: 23; isobaric peaks in run: 0),4087,3439 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013184821,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5844,CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CCMSLIB00013184821,LRH (known structural isomers: 23; isobaric peaks in run: 0),4087,5844 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013331242,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6581,CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013331242,LKQ (known structural isomers: 7; isobaric peaks in run: 2),4475,6581 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013331242,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6991,CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013331242,LKQ (known structural isomers: 7; isobaric peaks in run: 2),4475,6991 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013331242,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7041,CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013331242,LKQ (known structural isomers: 7; isobaric peaks in run: 2),4475,7041 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013331242,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6060,CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013331242,LKQ (known structural isomers: 7; isobaric peaks in run: 2),4475,6060 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137675,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6831,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003137675,Spectral Match to Decaethylene glycol from NIST14,5708,6831 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013186753,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7085,N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CCMSLIB00013186753,RRQ (known structural isomers: 1; isobaric peaks in run: 3),6014,7085 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7085,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003138415,Spectral Match to Undecaethylene glycol from NIST14,6248,7085 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012254917,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6388,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCMSLIB00012254917,Polidocanol,6784,6388 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012254917,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6529,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCMSLIB00012254917,Polidocanol,6784,6529 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012254917,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6737,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCMSLIB00012254917,Polidocanol,6784,6737 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012254917,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7048,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCMSLIB00012254917,Polidocanol,6784,7048 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012254917,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7006,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCMSLIB00012254917,Polidocanol,6784,7006 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012911704,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6737,CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1,CCMSLIB00012911704,"lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1)",6817,6737 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012911704,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7006,CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1,CCMSLIB00012911704,"lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1)",6817,7006 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185164,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3679,CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185164,VNK (known structural isomers: 5; isobaric peaks in run: 0),4285,3679 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011436664,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6177,O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC,CCMSLIB00011436664,histamine-C23:1,5833,6177 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185164,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2606,CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185164,VNK (known structural isomers: 5; isobaric peaks in run: 0),4285,2606 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6581,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003138415,Spectral Match to Undecaethylene glycol from NIST14,6248,6581 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6991,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003138415,Spectral Match to Undecaethylene glycol from NIST14,6248,6991 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7041,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003138415,Spectral Match to Undecaethylene glycol from NIST14,6248,7041 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012261051,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6388,CC(=NOCC(O)CNC(C)(C)C)C1CC1,CCMSLIB00012261051,Falintolol,5441,6388 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137675,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6448,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003137675,Spectral Match to Decaethylene glycol from NIST14,5708,6448 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185164,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5844,CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185164,VNK (known structural isomers: 5; isobaric peaks in run: 0),4285,5844 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003135822,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5844,C(COCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003135822,Spectral Match to Nonaethylene glycol from NIST14,4980,5844 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137675,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6138,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003137675,Spectral Match to Decaethylene glycol from NIST14,5708,6138 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012926081,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7006,CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012926081,"ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0)",6855,7006 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185164,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1621,CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185164,VNK (known structural isomers: 5; isobaric peaks in run: 0),4285,1621 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012926081,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6529,CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012926081,"ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0)",6855,6529 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012926081,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6737,CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012926081,"ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0)",6855,6737 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012926081,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7048,CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12,CCMSLIB00012926081,"ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0)",6855,7048 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641558,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2195,CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C,CCMSLIB00013641558,3-hydroxytridecanoyl valine [M+Na]+,3541,2195 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137675,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6942,C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,CCMSLIB00003137675,Spectral Match to Decaethylene glycol from NIST14,5708,6942 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185164,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3439,CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185164,VNK (known structural isomers: 5; isobaric peaks in run: 0),4285,3439 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013185164,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3090,CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O,CCMSLIB00013185164,VNK (known structural isomers: 5; isobaric peaks in run: 0),4285,3090 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641558,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3398,CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C,CCMSLIB00013641558,3-hydroxytridecanoyl valine [M+Na]+,3541,3398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641099,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3398,CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O,CCMSLIB00013641099,3-hydroxyhexadecanoyl glutamic acid [M+Na]+,5104,3398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012472783,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7048,CCCCCCCCCCCC(=O)NCCCC(=O)O,CCMSLIB00012472783,4-aminobutanoic acid_dodecanoic acid,6596,7048 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641099,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4762,CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O,CCMSLIB00013641099,3-hydroxyhexadecanoyl glutamic acid [M+Na]+,5104,4762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011436664,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6060,O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC,CCMSLIB00011436664,histamine-C23:1,5833,6060 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641558,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4762,CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C,CCMSLIB00013641558,3-hydroxytridecanoyl valine [M+Na]+,3541,4762 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012472783,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6529,CCCCCCCCCCCC(=O)NCCCC(=O)O,CCMSLIB00012472783,4-aminobutanoic acid_dodecanoic acid,6596,6529 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013290297,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2283,CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O,CCMSLIB00013290297,VRG (known structural isomers: 5; isobaric peaks in run: 3),1612,2283 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012267786,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:999,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,CCMSLIB00012267786,pranolium,2338,999 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012267786,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1613,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,CCMSLIB00012267786,pranolium,2338,1613 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000565804,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:55,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,CCMSLIB00000565804,MoNA:2248403 NIN,67,55 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000565804,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:227,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,CCMSLIB00000565804,MoNA:2248403 NIN,67,227 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000565804,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:300,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,CCMSLIB00000565804,MoNA:2248403 NIN,67,300 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000565804,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:310,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,CCMSLIB00000565804,MoNA:2248403 NIN,67,310 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003135619,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2595,CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO,CCMSLIB00003135619,"Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14",2943,2595 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00008851461,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:595,C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1,CCMSLIB00008851461,O-methylmellein,268,595 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000853691,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:595,C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O,CCMSLIB00000853691,"NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-",2066,595 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000856172,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:300,C[C@H]1C[C@@H]2O[C@]13CCC(=O)[C@@]3(C)C[C@@H]2C(=C)C(O)=O,CCMSLIB00000856172,"NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)-",696,300 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136157,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4430,CCCCCC/C=C/CCCCCCCC(=O)O,CCMSLIB00003136157,Spectral Match to Palmitelaidic acid from NIST14,792,4430 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006679887,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4430,CCCCCCCCCCC/C=C\CCCCC(=O)O,CCMSLIB00006679887,PETROSELINIC ACID,1216,4430 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013748114,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4430,CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3,CCMSLIB00013748114,Protopine,3063,4430 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005768572,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:300,C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C,CCMSLIB00005768572,"Massbank:NA003096 (+)-Costunolide|Costunolide|(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one",524,300 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136157,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3181,CCCCCC/C=C/CCCCCCCC(=O)O,CCMSLIB00003136157,Spectral Match to Palmitelaidic acid from NIST14,792,3181 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006679887,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3181,CCCCCCCCCCC/C=C\CCCCC(=O)O,CCMSLIB00006679887,PETROSELINIC ACID,1216,3181 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136157,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2792,CCCCCC/C=C/CCCCCCCC(=O)O,CCMSLIB00003136157,Spectral Match to Palmitelaidic acid from NIST14,792,2792 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006679887,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2792,CCCCCCCCCCC/C=C\CCCCC(=O)O,CCMSLIB00006679887,PETROSELINIC ACID,1216,2792 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013748114,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2792,CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3,CCMSLIB00013748114,Protopine,3063,2792 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004693378,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:64,CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1,CCMSLIB00004693378,(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one,3556,64 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004693378,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2214,CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1,CCMSLIB00004693378,(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one,3556,2214 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00008851461,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2336,C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1,CCMSLIB00008851461,O-methylmellein,268,2336 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000853691,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2336,C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O,CCMSLIB00000853691,"NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-",2066,2336 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000851821,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:310,CC(C)[C@]1(O)CC[C@]2(C)C\C=C(\C)C[C@H](O)[C@@H]12,CCMSLIB00000851821,"NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)-",328,310 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000853691,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3247,C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O,CCMSLIB00000853691,"NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-",2066,3247 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00008851461,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:960,C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1,CCMSLIB00008851461,O-methylmellein,268,960 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136157,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:960,CCCCCC/C=C/CCCCCCCC(=O)O,CCMSLIB00003136157,Spectral Match to Palmitelaidic acid from NIST14,792,960 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000853691,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:960,C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O,CCMSLIB00000853691,"NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-",2066,960 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006679887,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:960,CCCCCCCCCCC/C=C\CCCCC(=O)O,CCMSLIB00006679887,PETROSELINIC ACID,1216,960 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000853691,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3851,C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O,CCMSLIB00000853691,"NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-",2066,3851 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00008851461,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:904,C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1,CCMSLIB00008851461,O-methylmellein,268,904 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000853691,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:904,C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O,CCMSLIB00000853691,"NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-",2066,904 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136259,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:904,CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O,CCMSLIB00003136259,Spectral Match to Pinolenic acid from NIST14,1127,904 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136157,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1747,CCCCCC/C=C/CCCCCCCC(=O)O,CCMSLIB00003136157,Spectral Match to Palmitelaidic acid from NIST14,792,1747 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013748114,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1024,CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3,CCMSLIB00013748114,Protopine,3063,1024 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013748114,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4513,CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3,CCMSLIB00013748114,Protopine,3063,4513 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012440170,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:900,COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,CCMSLIB00012440170,"3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin",918,900 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136259,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2595,CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O,CCMSLIB00003136259,Spectral Match to Pinolenic acid from NIST14,1127,2595 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00008851461,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2214,C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1,CCMSLIB00008851461,O-methylmellein,268,2214 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012440170,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:300,COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,CCMSLIB00012440170,"3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin",918,300 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000853691,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2636,C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O,CCMSLIB00000853691,"NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-",2066,2636 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000853691,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1397,C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O,CCMSLIB00000853691,"NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-",2066,1397 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136259,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:729,CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O,CCMSLIB00003136259,Spectral Match to Pinolenic acid from NIST14,1127,729 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013748114,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2214,CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3,CCMSLIB00013748114,Protopine,3063,2214 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013748114,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6093,CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3,CCMSLIB00013748114,Protopine,3063,6093 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136629,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1299,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,CCMSLIB00003136629,"Spectral Match to Glutathione, oxidized from NIST14",2201,1299 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136629,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4481,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,CCMSLIB00003136629,"Spectral Match to Glutathione, oxidized from NIST14",2201,4481 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136629,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1523,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,CCMSLIB00003136629,"Spectral Match to Glutathione, oxidized from NIST14",2201,1523 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136629,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3941,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,CCMSLIB00003136629,"Spectral Match to Glutathione, oxidized from NIST14",2201,3941 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136629,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2724,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,CCMSLIB00003136629,"Spectral Match to Glutathione, oxidized from NIST14",2201,2724 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5821,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,5821 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5622,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,5622 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6883,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,6883 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6522,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,6522 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3316,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,3316 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1571,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,1571 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3902,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,3902 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6453,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,6453 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2706,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,2706 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013640839,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4306,COc1cc(CCNC(=O)CC(C)O)ccc1O,CCMSLIB00013640839,3-hydroxybutyroyl 3-methoxytyramine [M+Na]+,1140,4306 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004706247,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7116,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,CCMSLIB00004706247,"2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",6229,7116 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138996,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6778,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,CCMSLIB00003138996,Spectral Match to Heptapropylene glycol from NIST14,5190,6778 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138996,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7016,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,CCMSLIB00003138996,Spectral Match to Heptapropylene glycol from NIST14,5190,7016 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004706247,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6820,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,CCMSLIB00004706247,"2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",6229,6820 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004706247,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7033,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,CCMSLIB00004706247,"2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",6229,7033 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004706247,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4364,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,CCMSLIB00004706247,"2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",6229,4364 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004706247,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6951,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,CCMSLIB00004706247,"2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",6229,6951 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138996,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3987,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,CCMSLIB00003138996,Spectral Match to Heptapropylene glycol from NIST14,5190,3987 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004706247,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5478,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,CCMSLIB00004706247,"2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",6229,5478 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004706247,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6539,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,CCMSLIB00004706247,"2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",6229,6539 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004706247,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7086,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,CCMSLIB00004706247,"2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",6229,7086 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138996,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6470,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,CCMSLIB00003138996,Spectral Match to Heptapropylene glycol from NIST14,5190,6470 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138996,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6059,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,CCMSLIB00003138996,Spectral Match to Heptapropylene glycol from NIST14,5190,6059 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003138996,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6923,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,CCMSLIB00003138996,Spectral Match to Heptapropylene glycol from NIST14,5190,6923 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004709492,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5719,O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1,CCMSLIB00004709492,"[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",5254,5719 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004709492,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5613,O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1,CCMSLIB00004709492,"[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",5254,5613 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012450963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5544,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,CCMSLIB00012450963,Licoagroside B,5342,5544 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012450963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5571,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,CCMSLIB00012450963,Licoagroside B,5342,5571 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012450963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5073,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,CCMSLIB00012450963,Licoagroside B,5342,5073 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012450963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5366,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,CCMSLIB00012450963,Licoagroside B,5342,5366 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012450963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5602,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,CCMSLIB00012450963,Licoagroside B,5342,5602 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012450963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5828,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,CCMSLIB00012450963,Licoagroside B,5342,5828 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012450963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5309,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,CCMSLIB00012450963,Licoagroside B,5342,5309 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012450963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5637,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,CCMSLIB00012450963,Licoagroside B,5342,5637 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003140055,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3841,CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N,CCMSLIB00003140055,Spectral Match to Leu-Trp from NIST14,2605,3841 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013225174,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5160,N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O,CCMSLIB00013225174,GRR (known structural isomers: 2; isobaric peaks in run: 2),4837,5160 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013225174,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4877,N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O,CCMSLIB00013225174,GRR (known structural isomers: 2; isobaric peaks in run: 2),4837,4877 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137982,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3707,CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,CCMSLIB00003137982,Spectral Match to Leu-Phe from NIST14,1215,3707 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137982,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5628,CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,CCMSLIB00003137982,Spectral Match to Leu-Phe from NIST14,1215,5628 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137982,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4838,CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,CCMSLIB00003137982,Spectral Match to Leu-Phe from NIST14,1215,4838 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137982,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2013,CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,CCMSLIB00003137982,Spectral Match to Leu-Phe from NIST14,1215,2013 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003140084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2962,C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O,CCMSLIB00003140084,Spectral Match to Thr-Leu from NIST14,531,2962 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003140084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4173,C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O,CCMSLIB00003140084,Spectral Match to Thr-Leu from NIST14,531,4173 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003140084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2604,C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O,CCMSLIB00003140084,Spectral Match to Thr-Leu from NIST14,531,2604 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004708030,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4468,O=C(O)CCCCCCCC(=O)OCC(O)CO,CCMSLIB00004708030,"9-(2,3-dihydroxypropoxy)-9-oxononanoic acid",1185,4468 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000567278,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4468,CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N,CCMSLIB00000567278,MoNA:2452421 Blasticidin S,2470,4468 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000213255,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4468,C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C,CCMSLIB00000213255,Massbank:FFF00099 24-Ethylcoprostanol,4759,4468 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003135294,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:127,C(CCCC(=O)O)CCCC(=O)O,CCMSLIB00003135294,Spectral Match to Azelaic acid from NIST14,39,127 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000567278,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:127,CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N,CCMSLIB00000567278,MoNA:2452421 Blasticidin S,2470,127 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000567278,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5040,CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N,CCMSLIB00000567278,MoNA:2452421 Blasticidin S,2470,5040 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000567278,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4707,CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N,CCMSLIB00000567278,MoNA:2452421 Blasticidin S,2470,4707 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000567278,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4801,CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N,CCMSLIB00000567278,MoNA:2452421 Blasticidin S,2470,4801 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000567278,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6739,CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N,CCMSLIB00000567278,MoNA:2452421 Blasticidin S,2470,6739 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000567278,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4049,CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N,CCMSLIB00000567278,MoNA:2452421 Blasticidin S,2470,4049 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000213255,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6565,C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C,CCMSLIB00000213255,Massbank:FFF00099 24-Ethylcoprostanol,4759,6565 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012879963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:763,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,CCMSLIB00012879963,AKOS015823345,809,763 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012879963,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1479,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,CCMSLIB00012879963,AKOS015823345,809,1479 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004708030,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:127,O=C(O)CCCCCCCC(=O)OCC(O)CO,CCMSLIB00004708030,"9-(2,3-dihydroxypropoxy)-9-oxononanoic acid",1185,127 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004708030,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4707,O=C(O)CCCCCCCC(=O)OCC(O)CO,CCMSLIB00004708030,"9-(2,3-dihydroxypropoxy)-9-oxononanoic acid",1185,4707 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000213255,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4707,C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C,CCMSLIB00000213255,Massbank:FFF00099 24-Ethylcoprostanol,4759,4707 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000213255,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6765,C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C,CCMSLIB00000213255,Massbank:FFF00099 24-Ethylcoprostanol,4759,6765 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000213255,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5403,C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C,CCMSLIB00000213255,Massbank:FFF00099 24-Ethylcoprostanol,4759,5403 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004708030,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5040,O=C(O)CCCCCCCC(=O)OCC(O)CO,CCMSLIB00004708030,"9-(2,3-dihydroxypropoxy)-9-oxononanoic acid",1185,5040 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004708030,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4801,O=C(O)CCCCCCCC(=O)OCC(O)CO,CCMSLIB00004708030,"9-(2,3-dihydroxypropoxy)-9-oxononanoic acid",1185,4801 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004708030,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1333,O=C(O)CCCCCCCC(=O)OCC(O)CO,CCMSLIB00004708030,"9-(2,3-dihydroxypropoxy)-9-oxononanoic acid",1185,1333 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000213255,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4386,C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C,CCMSLIB00000213255,Massbank:FFF00099 24-Ethylcoprostanol,4759,4386 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000213255,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6703,C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C,CCMSLIB00000213255,Massbank:FFF00099 24-Ethylcoprostanol,4759,6703 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000213255,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4801,C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C,CCMSLIB00000213255,Massbank:FFF00099 24-Ethylcoprostanol,4759,4801 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012247493,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6853,CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,CCMSLIB00012247493,Sincalide,6535,6853 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012247493,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7080,CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,CCMSLIB00012247493,Sincalide,6535,7080 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012247493,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6806,CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,CCMSLIB00012247493,Sincalide,6535,6806 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004701469,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1600,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,CCMSLIB00004701469,"6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid",3599,1600 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011427902,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2822,CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O,CCMSLIB00011427902,CAMPTOTHECIN,4088,2822 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011427902,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3228,CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O,CCMSLIB00011427902,CAMPTOTHECIN,4088,3228 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011427902,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6806,CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O,CCMSLIB00011427902,CAMPTOTHECIN,4088,6806 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004696491,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6853,COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,CCMSLIB00004696491,"11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",7005,6853 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004696491,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6806,COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,CCMSLIB00004696491,"11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",7005,6806 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004696491,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7080,COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,CCMSLIB00004696491,"11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",7005,7080 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004701469,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2822,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,CCMSLIB00004701469,"6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid",3599,2822 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004701794,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3784,C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@]21O,CCMSLIB00004701794,"(1S,3R,6R,7S,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0ą,ąą.0ł,?.0?,ąą.0ął,ą?]nonadecane-5,15,18-trione",5552,3784 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004701794,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1232,C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@]21O,CCMSLIB00004701794,"(1S,3R,6R,7S,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0ą,ąą.0ł,?.0?,ąą.0ął,ą?]nonadecane-5,15,18-trione",5552,1232 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004701469,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3228,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,CCMSLIB00004701469,"6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid",3599,3228 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004701469,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1610,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,CCMSLIB00004701469,"6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid",3599,1610 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004701469,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1232,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,CCMSLIB00004701469,"6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid",3599,1232 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004692121,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:7080,O=C(O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,CCMSLIB00004692121,"3,4-di-O-galloylquinic acid",6456,7080 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011906496,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:23,CC1C(O1)C2=CC(OC2=O)C(C)O,CCMSLIB00011906496,Asperlactone,225,23 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011906496,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:212,CC1C(O1)C2=CC(OC2=O)C(C)O,CCMSLIB00011906496,Asperlactone,225,212 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004719579,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:872,COc1ccc2c(c1)=NC1=C(C)NCCC=21,CCMSLIB00004719579,Harmaline,509,872 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004719579,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1055,COc1ccc2c(c1)=NC1=C(C)NCCC=21,CCMSLIB00004719579,Harmaline,509,1055 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006673889,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1033,CC(C)COC(=O)C,CCMSLIB00006673889,acetic_acid_isobutyl_ester,801,1033 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012390271,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2529,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,CCMSLIB00012390271,Row203833,2524,2529 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012448916,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2582,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1,CCMSLIB00012448916,NCGC00385714-01,3862,2582 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012390271,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2582,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,CCMSLIB00012390271,Row203833,2524,2582 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012429415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5091,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,CCMSLIB00012429415,NCGC00385728-01,4732,5091 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012429415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5093,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,CCMSLIB00012429415,NCGC00385728-01,4732,5093 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012429415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5092,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,CCMSLIB00012429415,NCGC00385728-01,4732,5092 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012429415,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5090,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,CCMSLIB00012429415,NCGC00385728-01,4732,5090 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:255,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),251,255 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:255,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),253,255 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:177,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),253,177 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:687,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),253,687 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:681,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),253,681 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:495,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),253,495 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:177,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),251,177 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:177,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),250,177 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:681,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),251,681 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005739084,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:681,O=C1NC(C(=O)N2CCCC12)CC(C)C,CCMSLIB00005739084,Massbank:PR311142 Cyclo(leucylprolyl),250,681 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012837997,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4189,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,CCMSLIB00012837997,Z2086245656,2920,4189 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006120383,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:186,CCCCCCCC(=O)NCC(=O)O,CCMSLIB00006120383,Capryloylglycine - 40.0 eV,185,186 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006120383,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:187,CCCCCCCC(=O)NCC(=O)O,CCMSLIB00006120383,Capryloylglycine - 40.0 eV,185,187 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00010119146,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:264,O=C(O)CCCCCCCCCCCO,CCMSLIB00010119146,12-Hydroxydodecanoic acid CollisionEnergy:205060,184,264 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00010119146,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:192,O=C(O)CCCCCCCCCCCO,CCMSLIB00010119146,12-Hydroxydodecanoic acid CollisionEnergy:205060,184,192 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00010011555,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3632,O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCC=CCC=CCCCCC,CCMSLIB00010011555,Phe-C19:2,5500,3632 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00010011555,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6235,O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCC=CCC=CCCCCC,CCMSLIB00010011555,Phe-C19:2,5500,6235 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012438264,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1402,COC1=CC(=O)OC(CCc2cc(OC)c(OC)cc2)C1,CCMSLIB00012438264,"11,12-DIMETHOXYDIHYDROKAWAIN",2561,1402 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012438692,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1402,COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC,CCMSLIB00012438692,SCHEMBL847278,4123,1402 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005726428,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1402,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O,CCMSLIB00005726428,Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium,3296,1402 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005761539,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2068,CCCCCCCCCCCC(=O)NCCCN(C)C,CCMSLIB00005761539,Massbank:LU071403 N-[3-(Dimethylamino)propyl]dodecanamide,1338,2068 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005726428,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2068,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O,CCMSLIB00005726428,Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium,3296,2068 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005726428,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5180,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O,CCMSLIB00005726428,Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium,3296,5180 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012438692,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2886,COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC,CCMSLIB00012438692,SCHEMBL847278,4123,2886 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005761539,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5180,CCCCCCCCCCCC(=O)NCCCN(C)C,CCMSLIB00005761539,Massbank:LU071403 N-[3-(Dimethylamino)propyl]dodecanamide,1338,5180 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137434,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:74,CCCCCC/C=C\CCCCCCCC(=O)O,CCMSLIB00003137434,Spectral Match to cis-9-Hexadecenoic acid from NIST14,577,74 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003137434,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:398,CCCCCC/C=C\CCCCCCCC(=O)O,CCMSLIB00003137434,Spectral Match to cis-9-Hexadecenoic acid from NIST14,577,398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012248163,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3653,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC,CCMSLIB00012248163,misoprostol,4753,3653 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004710078,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3653,CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,CCMSLIB00004710078,"(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0�,�?.0?,?]hexadecane-5-carboxylic acid",5549,3653 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004693941,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3653,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,CCMSLIB00004693941,Asiatic Acid,6125,3653 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004693941,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4398,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,CCMSLIB00004693941,Asiatic Acid,6125,4398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004693941,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5277,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,CCMSLIB00004693941,Asiatic Acid,6125,5277 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004695621,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4084,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,CCMSLIB00004695621,pomiferin,5727,4084 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004695621,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5041,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,CCMSLIB00004695621,pomiferin,5727,5041 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004695621,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6246,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,CCMSLIB00004695621,pomiferin,5727,6246 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004710078,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4398,CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,CCMSLIB00004710078,"(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0�,�?.0?,?]hexadecane-5-carboxylic acid",5549,4398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004710078,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5041,CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,CCMSLIB00004710078,"(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0�,�?.0?,?]hexadecane-5-carboxylic acid",5549,5041 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004710078,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5277,CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,CCMSLIB00004710078,"(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0�,�?.0?,?]hexadecane-5-carboxylic acid",5549,5277 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004710078,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6246,CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,CCMSLIB00004710078,"(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0�,�?.0?,?]hexadecane-5-carboxylic acid",5549,6246 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012248163,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5041,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC,CCMSLIB00012248163,misoprostol,4753,5041 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012248163,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4398,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC,CCMSLIB00012248163,misoprostol,4753,4398 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012248163,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5277,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC,CCMSLIB00012248163,misoprostol,4753,5277 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006114412,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1475,C(CCCCCC(=O)O)CCCCCC(=O)O,CCMSLIB00006114412,Brassylic acid - 40.0 eV,684,1475 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006114412,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:860,C(CCCCCC(=O)O)CCCCCC(=O)O,CCMSLIB00006114412,Brassylic acid - 40.0 eV,684,860 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012327783,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2522,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CCMSLIB00012327783,N-Acetyl-L-tryptophan,704,2522 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012728771,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:936,CC(C)(C(=O)c1ccc(SC)cc1)N1CCOCC1,CCMSLIB00012728771,2-Methyl-4'-(methylthio)-2-morpholinopropiophenone,1219,936 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012728771,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1569,CC(C)(C(=O)c1ccc(SC)cc1)N1CCOCC1,CCMSLIB00012728771,2-Methyl-4'-(methylthio)-2-morpholinopropiophenone,1219,1569 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006124114,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:878,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,CCMSLIB00006124114,VS1150000 - 40.0 eV,2560,878 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000005810,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5609,CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,CCMSLIB00000005810,Simvastatin,5368,5609 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005727351,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6143,CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3,CCMSLIB00005727351,"Massbank:AC000711 Aurantiamide acetate|Asperglaucide, Lyciumamide|6.N-Benzoylphenylalanylphenylalinol acetate",5558,6143 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003136367,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2367,CCCCOP(=O)(OCCCC)OCCCC,CCMSLIB00003136367,Spectral Match to Tributyl phosphate from NIST14,983,2367 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000842061,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2367,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,CCMSLIB00000842061,MassbankEU:SM881002 Tris(1-chloro-2-propyl)phosphate|Tris(1-chloropropan-2-yl) phosphate,2821,2367 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012266918,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:201,CN1C(=O)N(C)C2C1N(C)C(=O)N2C,CCMSLIB00012266918,Mebicar,17,201 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004699027,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:2955,CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C,CCMSLIB00004699027,"1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid",2535,2955 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006509774,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:1011,O=C1OC23C4N(C)CC5CCC(C13C2C(C)C)C45C,CCMSLIB00006509774,Dendrobine,924,1011 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00004702343,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:155,COc1cc(/C=C/C(=O)O)ccc1O,CCMSLIB00004702343,Ferulic Acid,153,155 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012765420,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:3302,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,CCMSLIB00012765420,AKOS031636039,2968,3302 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00012765420,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4057,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,CCMSLIB00012765420,AKOS031636039,2968,4057 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00013641101,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:6610,CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O,CCMSLIB00013641101,3-hydroxyoctadecanoyl glutamic acid [M+Na]+,5663,6610 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000566496,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:547,CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-],CCMSLIB00000566496,MoNA:765095 Lidocaine-N-Oxide,751,547 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00006414754,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:5970,OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1,CCMSLIB00006414754,(3beta)-stigmast-5-en-3-ol,5045,5970 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005722953,mzspec:GNPS2:TASK-d27ec89056944af094072feae42e7d8e-nf_output/clustering/specs_ms.mgf:scan:4152,COC1=C(C(=O)\\C=C\\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1,CCMSLIB00005722953,"NCGC00180304-03!(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one [IIN-based: Match]",3607,4152 nf_output/MIADB.mgf.tsv0000644000000000017500000000000115006473632013027 0ustar root nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv0000644000000000017500000000000115006473632015455 0ustar root nf_output/MASSBANKEU.mgf.tsv0000644000000000017500000000000115006473454013646 0ustar root nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000017500000000000115006473466015722 0ustar root nf_output/PHENOLICSDB.mgf.tsv0000644000000000017500000000000115006473466013752 0ustar root nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv0000644000000000017500000000000115006473637016720 0ustar root nf_output/LDB_NEGATIVE.mgf.tsv0000644000000000017500000000000115006473637014103 0ustar root nf_output/IQAMDB.mgf.tsv0000644000000000017500000000000115006473632013150 0ustar root nf_output/MASSBANK.mgf.tsv0000644000000000017500000000000115006473466013417 0ustar root nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000017500000000000115006473606015426 0ustar root nf_output/WINE-DB-ORBITRAP.mgf.tsv0000644000000000017500000000000115006473466014465 0ustar root nf_output/library_intermediate/0000755000000000017500000000000015006474255015116 5ustar rootnf_output/library_intermediate/merged_results.tsv0000644000000000017500000014557615006474255020722 0ustar root#Scan# SpectrumFile Annotation OrigAnnotation Protein dbIndex numMods matchOrientation startMass Charge MQScore p-value isDecoy StrictEnvelopeScore UnstrictEvelopeScore CompoundName Organism FileScanUniqueID FDR LibraryName mzErrorPPM LibMetaData Smiles Inchi LibSearchSharedPeaks Abundance ParentMassDiff SpecMZ ExactMass LibrarySpectrumID 225 specs_ms.mgf *..* :8565 527 -1 0 207.063 1 0.994034 0 0 4100340.0 4993.67 Asperlactone M+Na TUEBINGEN-NATURAL-PRODUCT-COLLECTION temp/specs_ms.mgf225 -1 TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 222.18 10 0 0.0460052 207.017 0 CCMSLIB00011906496 1219 specs_ms.mgf *..* :1685 16 -1 0 280.137 1 0.992566 0 0 19552800.0 4996.7 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone M+H ECRFS_DB temp/specs_ms.mgf1219 -1 ECRFS_DB.mgf 3.59496 8 0 0.00100708 280.136 0 CCMSLIB00012728771 149 specs_ms.mgf *..* :2341 1384 -1 0 192.138 1 0.987318 0 0 611743.0 6976.96 Spectral Match to Diethyltoluamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf149 -1 GNPS-NIST14-MATCHES.mgf 0.0 7 0 0.0 192.138 0 CCMSLIB00003135871 983 specs_ms.mgf *..* :3237 1880 -1 0 267.172 1 0.98244 0 0 1800600.0 6942.63 Spectral Match to Tributyl phosphate from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf983 -1 GNPS-NIST14-MATCHES.mgf 0.0 7 0 0.0 267.172 0 CCMSLIB00003136367 1312 specs_ms.mgf *..* :4719 5011 -1 0 284.3 1 0.98029 0 0 6162870.0 6765.68 Spectral Match to Octadecanamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1312 -1 GNPS-NIST14-MATCHES.mgf 17.4969 11 0 0.00497437 284.295 0 CCMSLIB00003139498 687 specs_ms.mgf *..* :4012 3262 -1 0 245.129 1 0.968769 0 0 486541.0 254690.0 Spectral Match to Phe-Pro from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf687 -1 GNPS-NIST14-MATCHES.mgf 4.04612 7 0 0.000991821 245.128 0 CCMSLIB00003137749 1618 specs_ms.mgf *..* :36739 36737 -1 0 296.135 1 0.966899 0 0 106.924 2997.43 N6,N6-Dimethyladenosine [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf1618 -1 MSNLIB-POSITIVE.mgf 0.0 6 0 0.0 296.135 0 CCMSLIB00012341266 4475 specs_ms.mgf *..* :640 23893 -1 0 388.255 1 0.963554 0 0 256724.0 4992.34 LKQ (known structural isomers: 7; isobaric peaks in run: 2) [M+H]+ CMMC-LIBRARY temp/specs_ms.mgf4475 -1 CMMC-LIBRARY.mgf 2.59386 6 0 0.00100708 388.254 0 CCMSLIB00013331242 460 specs_ms.mgf *..* :7434 6491 -1 0 228.198 1 0.960859 0 0 462.213 64095.0 Vitamin E acetate [M-H2O+2H]+2 CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf460 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 420.724 9 0 0.0960083 228.294 0 CCMSLIB00012254879 531 specs_ms.mgf *..* :223 5597 -1 0 233.149 1 0.956991 0 0 3146420.0 3000.0 Spectral Match to Thr-Leu from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf531 -1 GNPS-NIST14-MATCHES.mgf 0.0 8 0 0.0 233.149 0 CCMSLIB00003140084 2605 specs_ms.mgf *..* :1699 5568 -1 0 318.181 1 0.948264 0 0 4276740.0 2905.22 Spectral Match to Leu-Trp from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf2605 -1 GNPS-NIST14-MATCHES.mgf 0.0 6 0 0.0 318.181 0 CCMSLIB00003140055 6853 specs_ms.mgf *..* :1305 4498 -1 0 628.196 1 0.948082 0 0 26252800.0 4963.4 Contaminant vial septum ThermoFisher C5000-44B M+NH4 GNPS-LIBRARY temp/specs_ms.mgf6853 -1 GNPS-LIBRARY.mgf 3.20626 18 0 0.00201416 628.194 0 CCMSLIB00005435823 313 specs_ms.mgf *..* :40117 52116 -1 0 220.118 1 0.946456 0 0 1445390.0 3000.0 Massbank:LU087003 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid M+H MASSBANK temp/specs_ms.mgf313 -1 MASSBANK.mgf 0.0 8 0 0.0 220.118 0 CCMSLIB00005765668 6535 specs_ms.mgf *..* :620 536 -1 0 554.172 1 0.944473 0 0 547.713 4906.78 Sincalide [M-2H2O+2H]+2 CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf6535 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 7.26908 14 0 0.00402832 554.176 0 CCMSLIB00012247493 17 specs_ms.mgf *..* :14501 12605 -1 0 163.098 1 0.942211 0 0 367.876 163677.0 Mebicar [M-2H2O+H]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf17 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.0 6 0 0.0 163.098 0 CCMSLIB00012266918 2201 specs_ms.mgf *..* :345 2142 -1 0 307.083 2 0.941886 0 0 876087.0 2912.5 Spectral Match to Glutathione, oxidized from NIST14 M+2H GNPS-NIST14-MATCHES temp/specs_ms.mgf2201 -1 GNPS-NIST14-MATCHES.mgf 0.0 11 0 306.076 307.083 0 CCMSLIB00003136629 6248 specs_ms.mgf *..* :744 3928 -1 0 503.306 1 0.941859 0 0 284101.0 9960.91 Spectral Match to Undecaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf6248 -1 GNPS-NIST14-MATCHES.mgf 977.545 6 0 0.492004 503.798 0 CCMSLIB00003138415 55 specs_ms.mgf *..* :4436 3200 -1 0 177.164 1 0.941506 0 0 6679000.0 6764.98 Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf55 -1 GNPS-NIST14-MATCHES.mgf 158.045 7 0 0.0279999 177.136 0 CCMSLIB00003137687 1287 specs_ms.mgf *..* :1411 128 -1 0 283.175 1 0.941098 0 0 25620800.0 17676.9 Spectral Match to Hexaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1287 -1 GNPS-NIST14-MATCHES.mgf 1744.57 7 0 0.494019 283.669 0 CCMSLIB00003134614 3181 specs_ms.mgf *..* :5136 2221 -1 0 338.342 1 0.94098 0 0 336668.0 18280.5 Spectral Match to 13-Docosenamide, (Z)- from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf3181 -1 GNPS-NIST14-MATCHES.mgf 200.96 8 0 0.0679932 338.41 0 CCMSLIB00003136708 592 specs_ms.mgf *..* :558 8272 -1 0 239.149 1 0.938164 0 0 126160.0 16667.2 Glutamine-Lysine (known structural isomers: 1; isobaric peaks in run: 4) [M+H-2H2O]+ CMMC-LIBRARY temp/specs_ms.mgf592 -1 CMMC-LIBRARY.mgf 945.009 6 0 0.225998 239.375 0 CCMSLIB00013032566 243 specs_ms.mgf *..* :2073 1469 -1 0 209.19 1 0.937662 0 0 232197.0 22938.6 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf243 -1 GNPS-NIST14-MATCHES.mgf 9.55543 8 0 0.0019989 209.188 0 CCMSLIB00003135956 2103 specs_ms.mgf *..* :41175 53174 -1 0 302.305 1 0.937325 0 0 14894800.0 12540.0 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine M+H MASSBANK temp/specs_ms.mgf2103 -1 MASSBANK.mgf 0.0 7 0 0.0 302.305 0 CCMSLIB00005766726 4733 specs_ms.mgf *..* :35090 47089 -1 0 399.251 1 0.937047 0 0 13442200.0 4862.94 Massbank:LU061002 Tris(2-butoxyethyl) phosphate M+H MASSBANK temp/specs_ms.mgf4733 -1 MASSBANK.mgf 2.52242 10 0 0.00100708 399.25 0 CCMSLIB00005760641 1158 specs_ms.mgf *..* :669 1423 -1 0 277.128 1 0.936054 0 0 127402000.0 1985.4 MassbankEU:SM878101 Triethylcitrate|triethyl 2-hydroxypropane-1,2,3-tricarboxylate [M+H]+ MASSBANKEU temp/specs_ms.mgf1158 -1 MASSBANKEU.mgf 0.0 8 0 0.0 277.128 0 CCMSLIB00000842030 679 specs_ms.mgf *..* :1021 14425 -1 0 243.089 1 0.935136 0 0 143935000.0 4946.59 lumichrome M+H GNPS-LIBRARY temp/specs_ms.mgf679 -1 GNPS-LIBRARY.mgf 4.14285 7 0 0.00100708 243.088 0 CCMSLIB00012475013 143 specs_ms.mgf *..* :2059 1709 -1 0 191.18 1 0.932883 0 0 231758.0 41268.3 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 M+H-2H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf143 -1 GNPS-NIST14-MATCHES.mgf 26.0991 7 0 0.00498962 191.175 0 CCMSLIB00003136196 681 specs_ms.mgf *..* :4012 3262 -1 0 245.129 1 0.930527 0 0 486541.0 88794.1 Spectral Match to Phe-Pro from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf681 -1 GNPS-NIST14-MATCHES.mgf 16.309 9 0 0.0039978 245.125 0 CCMSLIB00003137749 1100 specs_ms.mgf *..* :35474 47473 -1 0 274.274 1 0.929581 0 0 15367300.0 89688.0 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol M+H MASSBANK temp/specs_ms.mgf1100 -1 MASSBANK.mgf 0.0 8 0 0.0 274.274 0 CCMSLIB00005761025 2004 specs_ms.mgf *..* :19846 38308 -1 0 299.079 1 0.92707 0 0 156.649 7756.39 cyclo(tyrosyl-prolyl) [M+K]+ MONA temp/specs_ms.mgf2004 -1 MONA.mgf 3751.45 6 0 1.12198 300.201 0 CCMSLIB00004710909 1215 specs_ms.mgf *..* :1265 3495 -1 0 279.17 1 0.924999 0 0 2768330.0 3846.23 Spectral Match to Leu-Phe from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1215 -1 GNPS-NIST14-MATCHES.mgf 3.49809 6 0 0.000976562 279.171 0 CCMSLIB00003137982 1201 specs_ms.mgf *..* :922 5433 -1 0 279.133 1 0.924883 0 0 2626180.0 5759.42 Spectral Match to Tyr-Pro from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1201 -1 GNPS-NIST14-MATCHES.mgf 3.60789 6 0 0.00100708 279.134 0 CCMSLIB00003139920 698 specs_ms.mgf *..* :1726 5148 -1 0 247.169 1 0.92378 0 0 96051.0 4897.48 NCGC00385962-01_C16H24O3_ M-H2O+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf698 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 12.1616 6 0 0.00300598 247.166 0 CCMSLIB00000854835 2136 specs_ms.mgf *..* :24717 43179 -1 0 305.1 1 0.923617 0 0 135.269 11458.7 methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate [M+Na]+ MONA temp/specs_ms.mgf2136 -1 MONA.mgf 2625.35 6 0 0.800995 304.299 0 CCMSLIB00004715780 258 specs_ms.mgf *..* :1679 2668 -1 0 213.149 1 0.922479 0 0 845860.0 2000.0 Spectral Match to Dodecanedioic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf258 -1 GNPS-NIST14-MATCHES.mgf 4621.18 7 0 0.985001 212.164 0 CCMSLIB00003137155 580 specs_ms.mgf *..* :17045 14853 -1 0 238.099 1 0.919704 0 0 79.601 2971.09 Radafaxine [M-H2O+H]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf580 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 4.16558 11 0 0.000991821 238.098 0 CCMSLIB00012269166 577 specs_ms.mgf *..* :4271 2947 -1 0 237.221 1 0.917609 0 0 385428.0 12865.6 Spectral Match to cis-9-Hexadecenoic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf577 -1 GNPS-NIST14-MATCHES.mgf 0.0 10 0 0.0 237.221 0 CCMSLIB00003137434 39 specs_ms.mgf *..* :1183 808 -1 0 171.101 1 0.917135 0 0 22217000.0 2895.03 Spectral Match to Azelaic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf39 -1 GNPS-NIST14-MATCHES.mgf 5750.95 6 0 0.983994 170.117 0 CCMSLIB00003135294 2133 specs_ms.mgf *..* :5640 24103 -1 0 303.115 1 0.915885 0 0 129.127 95124.1 DAH-3-Keto-4-en [M+K]+ MONA temp/specs_ms.mgf2133 -1 MONA.mgf 3906.18 6 0 1.18402 304.299 0 CCMSLIB00004696703 751 specs_ms.mgf *..* :3748 3748 -1 0 251.175 1 0.915655 0 0 168.692 10366.3 MoNA:765095 Lidocaine-N-Oxide M+H MONA temp/specs_ms.mgf751 -1 MONA.mgf 19.9259 9 0 0.00500488 251.17 0 CCMSLIB00000566496 2535 specs_ms.mgf *..* :7964 26427 -1 0 315.195 1 0.912498 0 0 182.06 5442.74 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid [M+H]+ MONA temp/specs_ms.mgf2535 -1 MONA.mgf 15.8787 10 0 0.00500488 315.19 0 CCMSLIB00004699027 3607 specs_ms.mgf *..* :9016 7657 -1 0 355.155 1 0.911966 0 0 8820800.0 5840.16 NCGC00180304-03!(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one [IIN-based: Match] [M+H]+ GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf3607 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2.83561 6 0 0.00100708 355.154 0 CCMSLIB00005722953 2561 specs_ms.mgf *..* :87012 87009 -1 0 315.12 1 0.910933 0 0 7.079 2000.0 11,12-DIMETHOXYDIHYDROKAWAIN [M+Na]+ MSNLIB-POSITIVE temp/specs_ms.mgf2561 -1 MSNLIB-POSITIVE.mgf 457.008 6 0 0.144012 315.264 0 CCMSLIB00012438264 4980 specs_ms.mgf *..* :946 1336 -1 0 415.254 1 0.910684 0 0 882679.0 22317.2 Spectral Match to Nonaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf4980 -1 GNPS-NIST14-MATCHES.mgf 50.5621 8 0 0.0209961 415.233 0 CCMSLIB00003135822 2821 specs_ms.mgf *..* :700 1454 -1 0 327.008 1 0.910466 0 0 141225000.0 12919.0 MassbankEU:SM881002 Tris(1-chloro-2-propyl)phosphate|Tris(1-chloropropan-2-yl) phosphate [M+H]+ MASSBANKEU temp/specs_ms.mgf2821 -1 MASSBANKEU.mgf 2703.31 6 0 0.884003 327.892 0 CCMSLIB00000842061 1429 specs_ms.mgf *..* :27596 48576 -1 0 288.121 1 0.901879 0 0 304.828 11513.1 ANISOMYCIN [M+Na]+ MONA temp/specs_ms.mgf1429 -1 MONA.mgf 541.46 7 0 0.156006 288.277 0 CCMSLIB00004721177 4793 specs_ms.mgf *..* :35108 47107 -1 0 403.233 1 0.896902 0 0 302779.0 4822.08 Massbank:LU052302 Acetyl tributyl citrate|tributyl 2-acetyloxypropane-1,2,3-tricarboxylate M+H MASSBANK temp/specs_ms.mgf4793 -1 MASSBANK.mgf 2.49751 6 0 0.00100708 403.232 0 CCMSLIB00005760659 5441 specs_ms.mgf *..* :10326 8946 -1 0 438.38 1 0.896006 0 0 288.427 58376.2 Falintolol [2M-2H2O+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf5441 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 3460.46 6 0 1.517 439.897 0 CCMSLIB00012261051 509 specs_ms.mgf *..* :26687 46978 -1 0 232.144 1 0.89576 0 0 147.221 28887.8 Harmaline [M+NH4]+ MONA temp/specs_ms.mgf509 -1 MONA.mgf 8167.33 6 0 1.896 230.248 0 CCMSLIB00004719579 302 specs_ms.mgf *..* :2037 3096 -1 0 219.211 1 0.892132 0 0 2628.71 17892.1 Spectral Match to Palmitoleoyl ethanolamide from NIST14 219.2 GNPS-NIST14-MATCHES temp/specs_ms.mgf302 -1 GNPS-NIST14-MATCHES.mgf 8056.12 7 0 1.76599 217.445 0 CCMSLIB00003137583 67 specs_ms.mgf *..* :3056 3056 -1 0 183.0 1 0.891959 0 0 340.506 50469.9 MoNA:2248403 NIN M-H MONA temp/specs_ms.mgf67 -1 MONA.mgf 10355.2 6 0 1.895 181.105 0 CCMSLIB00000565804 4123 specs_ms.mgf *..* :87440 87437 -1 0 371.074 1 0.889417 0 0 140.322 4990.63 SCHEMBL847278 [M+Na]+ MSNLIB-POSITIVE temp/specs_ms.mgf4123 -1 MSNLIB-POSITIVE.mgf 679.066 7 0 0.251984 371.326 0 CCMSLIB00012438692 253 specs_ms.mgf *..* :13533 25532 -1 0 211.144 1 0.888792 0 0 3560.0 182596.0 Massbank:PR311142 Cyclo(leucylprolyl) M+H MASSBANK temp/specs_ms.mgf253 -1 MASSBANK.mgf 0.0 8 0 0.0 211.144 0 CCMSLIB00005739084 4088 specs_ms.mgf *..* :406 130 -1 0 371.1 1 0.886654 0 0 2493310.0 136740.0 CAMPTOTHECIN M+Na LEAFBOT temp/specs_ms.mgf4088 -1 LEAFBOT.mgf 2.71377 8 0 0.00100708 371.101 0 CCMSLIB00011427902 495 specs_ms.mgf *..* :346 4293 -1 0 229.155 1 0.884135 0 0 1876550.0 18654.4 Spectral Match to Ile-Pro from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf495 -1 GNPS-NIST14-MATCHES.mgf 414.572 6 0 0.0950012 229.25 0 CCMSLIB00003138780 76 specs_ms.mgf *..* :687 1133 -1 0 182.081 1 0.880886 0 0 3904070.0 3978.49 L-tyrosine CollisionEnergy:102040 M+H BERKELEY-LAB temp/specs_ms.mgf76 -1 BERKELEY-LAB.mgf 0.0 6 0 0.0 182.081 0 CCMSLIB00010103121 5104 specs_ms.mgf *..* :3329 287 -1 0 424.267 1 0.880793 0 0 1009350.0 28610.6 3-hydroxyhexadecanoyl glutamic acid [M+Na]+ [M+Na]+ 3-HYDROXY-ACYL-AMIDES-LIBRARY temp/specs_ms.mgf5104 -1 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 1232.74 10 0 0.52301 423.744 0 CCMSLIB00013641099 251 specs_ms.mgf *..* :13533 25532 -1 0 211.144 1 0.880043 0 0 3560.0 88035.1 Massbank:PR311142 Cyclo(leucylprolyl) M+H MASSBANK temp/specs_ms.mgf251 -1 MASSBANK.mgf 4.69737 7 0 0.000991821 211.143 0 CCMSLIB00005739084 4116 specs_ms.mgf *..* :2201 14395 -1 0 371.228 2 0.879213 0 0 1026500.0 3882.2 21345_1 M+H GNPS-LIBRARY temp/specs_ms.mgf4116 -1 GNPS-LIBRARY.mgf 2041.86 7 0 371.737 371.986 0 CCMSLIB00012474559 4837 specs_ms.mgf *..* :3333 16633 -1 0 405.264 1 0.878967 0 0 110480.0 3899.14 GRR (known structural isomers: 2; isobaric peaks in run: 2) [M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf4837 -1 CMMC-LIBRARY.mgf 2.485 7 0 0.00100708 405.263 0 CCMSLIB00013225174 6014 specs_ms.mgf *..* :727 14421 -1 0 476.307 1 0.878646 0 0 5468180.0 9671.05 RRQ (known structural isomers: 1; isobaric peaks in run: 3) [M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf6014 -1 CMMC-LIBRARY.mgf 2.11435 10 0 0.00100708 476.306 0 CCMSLIB00013186753 6805 specs_ms.mgf *..* :7498 25961 -1 0 607.343 1 0.878284 0 0 193.02 4993.85 dehydroxynocardamine [M+Na]+ MONA temp/specs_ms.mgf6805 -1 MONA.mgf 1715.66 7 0 1.04199 608.385 0 CCMSLIB00004698561 127 specs_ms.mgf *..* :1189 5055 -1 0 189.112 1 0.877981 0 0 651442.0 2910.9 Spectral Match to Azelaic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf127 -1 GNPS-NIST14-MATCHES.mgf 5203.23 6 0 0.983994 188.128 0 CCMSLIB00003139542 4788 specs_ms.mgf *..* :2183 14182 -1 0 403.201 1 0.877757 0 0 27956900.0 1977.54 Massbank:AC000717 Aurantiamide|N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide M+H MASSBANK temp/specs_ms.mgf4788 -1 MASSBANK.mgf 7.49314 6 0 0.00302124 403.204 0 CCMSLIB00005727734 6784 specs_ms.mgf *..* :7446 6502 -1 0 600.468 1 0.877715 0 0 284.423 9707.58 Polidocanol [M+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf6784 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 78.2674 6 0 0.0469971 600.515 0 CCMSLIB00012254917 7080 specs_ms.mgf *..* :1427 4499 -1 0 776.234 1 0.876756 0 0 63569300.0 2860.12 Contaminant vial septum ThermoFisher C5000-44B M+NH4 GNPS-LIBRARY temp/specs_ms.mgf7080 -1 GNPS-LIBRARY.mgf 2.59478 13 0 0.00201416 776.232 0 CCMSLIB00005435824 5833 specs_ms.mgf *..* :3732 3141 -1 0 468.392 1 0.874944 0 0 623800.0 40584.1 histamine-C23:1 M+Na ECG-ACYL-AMIDES-C4-C24-LIBRARY temp/specs_ms.mgf5833 -1 ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 55.5111 6 0 0.026001 468.366 0 CCMSLIB00011436664 7005 specs_ms.mgf *..* :5428 23891 -1 0 703.345 1 0.873838 0 0 468.141 4876.1 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [M+K]+ MONA temp/specs_ms.mgf7005 -1 MONA.mgf 1609.39 13 0 1.13196 702.213 0 CCMSLIB00004696491 5407 specs_ms.mgf *..* :10325 8945 -1 0 438.38 1 0.87314 0 0 327.632 141275.0 Falintolol [2M-2H2O+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf5407 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 2.29728 7 0 0.00100708 438.381 0 CCMSLIB00012261049 1338 specs_ms.mgf *..* :35988 47987 -1 0 285.29 1 0.872878 0 0 44812000.0 9537.3 Massbank:LU071403 N-[3-(Dimethylamino)propyl]dodecanamide M+H MASSBANK temp/specs_ms.mgf1338 -1 MASSBANK.mgf 0.0 7 0 0.0 285.29 0 CCMSLIB00005761539 4753 specs_ms.mgf *..* :1388 1206 -1 0 400.306 1 0.872146 0 0 256.504 3879.18 misoprostol [M+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf4753 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.0 6 0 0.0 400.306 0 CCMSLIB00012248163 5656 specs_ms.mgf *..* :3364 289 -1 0 452.298 1 0.870525 0 0 1866190.0 91839.6 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ [M+Na]+ 3-HYDROXY-ACYL-AMIDES-LIBRARY temp/specs_ms.mgf5656 -1 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 4295.83 8 0 1.94299 454.241 0 CCMSLIB00013641101 3556 specs_ms.mgf *..* :2315 20778 -1 0 351.253 1 0.870037 0 0 360.568 5182.02 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one [M+H]+ MONA temp/specs_ms.mgf3556 -1 MONA.mgf 3182.92 8 0 1.11801 352.371 0 CCMSLIB00004693378 979 specs_ms.mgf *..* :500 531 -1 0 267.134 1 0.867172 0 0 6789540.0 2880.0 Spectral Match to Thr-Phe from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf979 -1 GNPS-NIST14-MATCHES.mgf 3.76994 6 0 0.00100708 267.133 0 CCMSLIB00003135017 2560 specs_ms.mgf *..* :6724 6724 -1 0 315.253 1 0.866861 0 0 1503030000.0 4882.55 VS1150000 - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/specs_ms.mgf2560 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 0.0 11 0 0.0 315.253 0 CCMSLIB00006124114 5552 specs_ms.mgf *..* :10731 29194 -1 0 447.105 1 0.865348 0 0 241.548 18412.1 (1S,3R,6R,7S,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0,.0,?.0?,.0,?]nonadecane-5,15,18-trione [M+K]+ MONA temp/specs_ms.mgf5552 -1 MONA.mgf 4441.96 9 0 1.98602 445.119 0 CCMSLIB00004701794 6456 specs_ms.mgf *..* :1058 19521 -1 0 535.048 1 0.864987 0 0 438.365 2946.33 3,4-di-O-galloylquinic acid [M+K]+ MONA temp/specs_ms.mgf6456 -1 MONA.mgf 2461.49 12 0 1.31702 536.365 0 CCMSLIB00004692121 5228 specs_ms.mgf *..* :1073 3857 -1 0 426.2 1 0.861642 0 0 814243.0 1860.37 Spectral Match to Tyr-Pro-Phe from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf5228 -1 GNPS-NIST14-MATCHES.mgf 7.01718 7 0 0.00299072 426.203 0 CCMSLIB00003138344 319 specs_ms.mgf *..* :2576 76 -1 0 221.153 1 0.861309 0 0 698285.0 2913.27 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ CMMC-FOOD-BIOMARKERS temp/specs_ms.mgf319 -1 CMMC-FOOD-BIOMARKERS.mgf 0.0 6 0 0.0 221.153 0 CCMSLIB00013576178 5190 specs_ms.mgf *..* :1596 4509 -1 0 425.314 1 0.857065 0 0 106778.0 14752.2 Spectral Match to Heptapropylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf5190 -1 GNPS-NIST14-MATCHES.mgf 884.069 6 0 0.376007 424.938 0 CCMSLIB00003138996 2906 specs_ms.mgf *..* :16928 117363 -1 0 330.179 1 0.856937 0 0 365.592 7403.42 Z1517722710 [M+Na]+ MSNLIB-POSITIVE temp/specs_ms.mgf2906 -1 MSNLIB-POSITIVE.mgf 466.481 7 0 0.154022 330.333 0 CCMSLIB00012766668 2823 specs_ms.mgf *..* :37885 49884 -1 0 327.078 1 0.856735 0 0 25454700.0 1951.97 Massbank:LU049103 Triphenyl phosphate M+H MASSBANK temp/specs_ms.mgf2823 -1 MASSBANK.mgf 0.0 9 0 0.0 327.078 0 CCMSLIB00005763436 3987 specs_ms.mgf *..* :1847 1195 -1 0 367.269 1 0.856252 0 0 1358280.0 22695.0 Spectral Match to Hexapropylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf3987 -1 GNPS-NIST14-MATCHES.mgf 296.809 7 0 0.109009 367.16 0 CCMSLIB00003135681 6902 specs_ms.mgf *..* :3476 4449 -1 0 644.495 1 0.856131 0 0 357176.0 11547.3 hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0) [M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf6902 -1 CMMC-LIBRARY.mgf 141.201 6 0 0.0910034 644.404 0 CCMSLIB00012902604 5789 specs_ms.mgf *..* :13869 12046 -1 0 463.13 1 0.855737 0 0 476.447 4658.97 CHEMBL3787155 [M-2H2O+H]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf5789 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.0 10 0 0.0 463.13 0 CCMSLIB00012266359 92 specs_ms.mgf *..* :8563 283 -1 0 185.081 1 0.852256 0 0 9596610.0 73832.3 Asperlactone M+H TUEBINGEN-NATURAL-PRODUCT-COLLECTION temp/specs_ms.mgf92 -1 TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 334.969 6 0 0.0619965 185.019 0 CCMSLIB00011906249 6928 specs_ms.mgf *..* :3381 5388 -1 0 658.51 1 0.851609 0 0 271645.0 14629.3 beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0) [M+H-H2O]+ CMMC-LIBRARY temp/specs_ms.mgf6928 -1 CMMC-LIBRARY.mgf 1752.43 7 0 1.15399 659.664 0 CCMSLIB00012935086 5558 specs_ms.mgf *..* :1800 13799 -1 0 445.212 1 0.850077 0 0 25035400.0 2000.0 Massbank:AC000711 Aurantiamide acetate|Asperglaucide, Lyciumamide|6.N-Benzoylphenylalanylphenylalinol acetate M+H MASSBANK temp/specs_ms.mgf5558 -1 MASSBANK.mgf 0.0 6 0 0.0 445.212 0 CCMSLIB00005727351 5708 specs_ms.mgf *..* :1784 3188 -1 0 459.28 1 0.845305 0 0 261106000.0 16396.7 Spectral Match to Decaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf5708 -1 GNPS-NIST14-MATCHES.mgf 816.495 9 0 0.375 459.655 0 CCMSLIB00003137675 503 specs_ms.mgf *..* :46374 46372 -1 0 230.096 1 0.844215 0 0 163.623 15430.9 trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium [M]+ MSNLIB-POSITIVE temp/specs_ms.mgf503 -1 MSNLIB-POSITIVE.mgf 208.627 6 0 0.0480042 230.144 0 CCMSLIB00012360652 4247 specs_ms.mgf *..* :3263 117 -1 0 380.277 1 0.842444 0 0 842910.0 26666.0 3-hydroxyheptadecanoyl alanine [M+Na]+ [M+Na]+ 3-HYDROXY-ACYL-AMIDES-LIBRARY temp/specs_ms.mgf4247 -1 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 1448.93 7 0 0.550995 379.726 0 CCMSLIB00013640918 5022 specs_ms.mgf *..* :2692 2692 -1 0 414.13 1 0.840838 0 0 42726800.0 2821.0 Candidate Glutathione-C7:3 (delta mass:106.0394) M+H GNPS-N-ACYL-LIPIDS-MASSQL temp/specs_ms.mgf5022 -1 GNPS-N-ACYL-LIPIDS-MASSQL.mgf 9.6535 8 0 0.0039978 414.134 0 CCMSLIB00012718090 4398 specs_ms.mgf *..* :6467 1615 -1 0 383.279 1 0.840038 0 0 2505520.0 2879.94 Spectral Match to p-tert-Octylphenol tetraglycol ether from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf4398 -1 GNPS-NIST14-MATCHES.mgf 832.293 11 0 0.319 383.598 0 CCMSLIB00003136102 6940 specs_ms.mgf *..* :3874 6673 -1 0 663.454 1 0.839606 0 0 298318.0 4915.49 isoursocholic-acid_3-methylbut-2-enoyl-chloride_butyryl-chloride_4-aminobutanoic-acid-[Bile-acid] (known structural isomers: 185; isobaric peaks in run: 0) [M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf6940 -1 CMMC-LIBRARY.mgf 1.47194 7 0 0.000976562 663.453 0 CCMSLIB00012976323 3851 specs_ms.mgf *..* :1 12174 -1 0 361.237 1 0.839411 0 0 110601.0 16604.0 yanuthone X2 M+H GNPS-LIBRARY temp/specs_ms.mgf3851 -1 GNPS-LIBRARY.mgf 1135.0 7 0 0.410004 360.827 0 CCMSLIB00010013031 792 specs_ms.mgf *..* :3192 1670 -1 0 255.232 1 0.835699 0 0 243558.0 43207.5 Spectral Match to Palmitelaidic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf792 -1 GNPS-NIST14-MATCHES.mgf 5081.64 7 0 1.297 253.935 0 CCMSLIB00003136157 5172 specs_ms.mgf *..* :877 14366 -1 0 423.275 2 0.835282 0 0 711408.0 11408.5 MKK (known structural isomers: 2; isobaric peaks in run: 1) [M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf5172 -1 CMMC-LIBRARY.mgf 1037.14 10 0 423.146 423.714 0 CCMSLIB00013185084 6125 specs_ms.mgf *..* :2878 21341 -1 0 489.357 1 0.829415 0 0 413.467 4691.86 Asiatic Acid [M+H]+ MONA temp/specs_ms.mgf6125 -1 MONA.mgf 2041.44 12 0 0.998993 488.358 0 CCMSLIB00004693941 6817 specs_ms.mgf *..* :3281 4732 -1 0 614.484 1 0.828949 0 0 989528.0 18303.5 lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1) [M+H-H2O]+ CMMC-LIBRARY temp/specs_ms.mgf6817 -1 CMMC-LIBRARY.mgf 1845.41 10 0 1.13397 615.618 0 CCMSLIB00012911704 1127 specs_ms.mgf *..* :2082 1772 -1 0 279.23 1 0.827931 0 0 811549.0 55785.9 Spectral Match to Pinolenic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1127 -1 GNPS-NIST14-MATCHES.mgf 3477.45 7 0 0.971008 278.259 0 CCMSLIB00003136259 1039 specs_ms.mgf *..* :1461 1461 -1 0 272.222 1 0.827278 0 0 1741280.0 1959.67 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) M+H GNPS-N-ACYL-LIPIDS-MASSQL temp/specs_ms.mgf1039 -1 GNPS-N-ACYL-LIPIDS-MASSQL.mgf 3.58738 7 0 0.000976562 272.221 0 CCMSLIB00012716859 184 specs_ms.mgf *..* :16711 17157 -1 0 199.169 1 0.826899 0 0 76539800.0 8748.96 12-Hydroxydodecanoic acid CollisionEnergy:205060 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf184 -1 BERKELEY-LAB.mgf 2856.87 6 0 0.569 198.6 0 CCMSLIB00010119146 2820 specs_ms.mgf *..* :685 10183 -1 0 327.201 1 0.826335 0 0 570794.0 10601.7 Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4) [M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf2820 -1 CMMC-LIBRARY.mgf 794.555 7 0 0.259979 326.941 0 CCMSLIB00013093302 7013 specs_ms.mgf *..* :3722 5562 -1 0 708.512 1 0.823615 0 0 287290.0 9872.45 3a,7a,12a-C23-amine-stearoyl-chloride_fumaroyl-dichloride (known structural isomers: 5; isobaric peaks in run: 0) [M+H-3H2O]+ CMMC-LIBRARY temp/specs_ms.mgf7013 -1 CMMC-LIBRARY.mgf 1.46447 6 0 0.0010376 708.511 0 CCMSLIB00012938884 177 specs_ms.mgf *..* :2 465 -1 0 197.129 1 0.823369 0 0 561376.0 76600.9 cyclo(L-Val-L-Pro) M+H GNPS-LIBRARY temp/specs_ms.mgf177 -1 GNPS-LIBRARY.mgf 5.03133 6 0 0.000991821 197.128 0 CCMSLIB00000007146 3296 specs_ms.mgf *..* :877 12876 -1 0 343.296 1 0.822172 0 0 104153.0 5000.0 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium M MASSBANK temp/specs_ms.mgf3296 -1 MASSBANK.mgf 2.84467 6 0 0.000976562 343.295 0 CCMSLIB00005726428 185 specs_ms.mgf *..* :3272 3272 -1 0 200.13 1 0.821977 0 0 238934000.0 251158.0 Capryloylglycine - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/specs_ms.mgf185 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 4871.86 6 0 0.975006 199.155 0 CCMSLIB00006120383 1170 specs_ms.mgf *..* :2824 4240 -1 0 279.158 1 0.820224 0 0 371546.0 36003.1 Spectral Match to Dibutyl phthalate from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1170 -1 GNPS-NIST14-MATCHES.mgf 214.923 6 0 0.0599976 279.098 0 CCMSLIB00003138727 6806 specs_ms.mgf *..* :2017 4808 -1 0 610.184 1 0.817951 0 0 655214.0 4766.93 Contaminants septum vial Thermo C4000-53 and C4000-54 serie M+H GNPS-LIBRARY temp/specs_ms.mgf6806 -1 GNPS-LIBRARY.mgf 0.0 9 0 0.0 610.184 0 CCMSLIB00005436263 6059 specs_ms.mgf *..* :1338 2409 -1 0 483.353 1 0.812751 0 0 441068.0 13853.3 Spectral Match to Octapropylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf6059 -1 GNPS-NIST14-MATCHES.mgf 1179.28 7 0 0.570007 482.783 0 CCMSLIB00003136896 2066 specs_ms.mgf *..* :882 4583 -1 0 307.263 1 0.808928 0 0 249942.0 68595.9 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- M-H2O+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf2066 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 5249.6 7 0 1.61301 305.65 0 CCMSLIB00000853691 3841 specs_ms.mgf *..* :2142 2142 -1 0 359.232 1 0.808344 0 0 1275320.0 1986.64 Candidate Tryptophan-C10:0 (delta mass:154.1352) M+H GNPS-N-ACYL-LIPIDS-MASSQL temp/specs_ms.mgf3841 -1 GNPS-N-ACYL-LIPIDS-MASSQL.mgf 2672.34 6 0 0.959991 360.192 0 CCMSLIB00012717540 3541 specs_ms.mgf *..* :3179 726 -1 0 352.246 1 0.806608 0 0 300033.0 13791.5 3-hydroxytridecanoyl valine [M+Na]+ [M+Na]+ 3-HYDROXY-ACYL-AMIDES-LIBRARY temp/specs_ms.mgf3541 -1 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 1555.74 7 0 0.548004 351.698 0 CCMSLIB00013641558 6052 specs_ms.mgf *..* :3336 92 -1 0 483.298 1 0.806502 0 0 497290.0 156262.0 3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+ [M+K]+ 3-HYDROXY-ACYL-AMIDES-LIBRARY temp/specs_ms.mgf6052 -1 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 360.05 7 0 0.174011 483.124 0 CCMSLIB00013640893 4087 specs_ms.mgf *..* :710 14332 -1 0 371.228 1 0.803092 0 0 46788.0 12450.8 LRH (known structural isomers: 23; isobaric peaks in run: 0) [M+H-3H2O]+ CMMC-LIBRARY temp/specs_ms.mgf4087 -1 CMMC-LIBRARY.mgf 336.72 6 0 0.125 371.103 0 CCMSLIB00013184821 6963 specs_ms.mgf *..* :3708 3608 -1 0 680.48 1 0.802633 0 0 448241.0 4690.39 cholic_acid_L-isoleucine_L-valine_Acetic-anhydride (known structural isomers: 2; isobaric peaks in run: 3) [M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf6963 -1 CMMC-LIBRARY.mgf 0.0 7 0 0.0 680.48 0 CCMSLIB00012890782 5500 specs_ms.mgf *..* :1928 956 -1 0 442.332 1 0.802208 0 0 482910.0 2879.56 Phe-C19:2 M+H ECG-ACYL-AMIDES-C4-C24-LIBRARY temp/specs_ms.mgf5500 -1 ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 2529.75 6 0 1.11899 441.213 0 CCMSLIB00010011555 227 specs_ms.mgf *..* :1895 3462 -1 0 206.081 1 0.801854 0 0 309140.0 72656.4 Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf227 -1 GNPS-NIST14-MATCHES.mgf 5133.97 6 0 1.05801 207.139 0 CCMSLIB00003137949 749 specs_ms.mgf *..* :1 370 -1 0 251.047 1 0.801595 0 0 24944400.0 3808.49 Diphenylphosphate M+H CASMI temp/specs_ms.mgf749 -1 CASMI.mgf 0.0 6 0 0.0 251.047 0 CCMSLIB00000579727 684 specs_ms.mgf *..* :1013 1013 -1 0 245.175 1 0.801506 0 0 22802900.0 5000.0 Brassylic acid - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/specs_ms.mgf684 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 4017.54 8 0 0.985001 244.19 0 CCMSLIB00006114412 2614 specs_ms.mgf *..* :25329 43791 -1 0 317.176 1 0.798212 0 0 370.387 3804.13 Sodium Tetradecyl Sulfate [M+H]+ MONA temp/specs_ms.mgf2614 -1 MONA.mgf 3543.75 7 0 1.12399 318.3 0 CCMSLIB00004716392 91 specs_ms.mgf *..* :70996 171431 -1 0 186.112 1 0.796912 0 0 175.474 18482.0 1-propionylpiperidine-3-carboxylic acid [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf91 -1 MSNLIB-POSITIVE.mgf 5330.15 6 0 0.992004 185.12 0 CCMSLIB00012869484 310 specs_ms.mgf *..* :3264 15235 -1 0 219.175 1 0.796398 0 0 31118.0 7640.14 Albaflavenone M+H GNPS-LIBRARY temp/specs_ms.mgf310 -1 GNPS-LIBRARY.mgf 164.232 6 0 0.0359955 219.211 0 CCMSLIB00014205778 316 specs_ms.mgf *..* :2611 2611 -1 0 223.076 1 0.794045 0 0 211.854 2947.91 4-Hydroxychalcone [M-H]- MSNLIB-NEGATIVE temp/specs_ms.mgf316 -1 MSNLIB-NEGATIVE.mgf 8875.95 6 0 1.98001 221.096 0 CCMSLIB00012292045 4546 specs_ms.mgf *..* :3274 21564 -1 0 394.259 1 0.793899 0 0 64434.5 21077.6 HKK (known structural isomers: 2; isobaric peaks in run: 0) [M+H-H2O]+ CMMC-LIBRARY temp/specs_ms.mgf4546 -1 CMMC-LIBRARY.mgf 4268.73 7 0 1.68298 395.942 0 CCMSLIB00013297298 171 specs_ms.mgf *..* :1719 2165 -1 0 196.076 1 0.793096 0 0 287535.0 12977.9 acridone CollisionEnergy:102040 M+H BERKELEY-LAB temp/specs_ms.mgf171 -1 BERKELEY-LAB.mgf 647.702 7 0 0.126999 195.949 0 CCMSLIB00010104153 3236 specs_ms.mgf *..* :672 14758 -1 0 344.228 1 0.792979 0 0 328164.0 12715.1 KKS (known structural isomers: 1; isobaric peaks in run: 0) [M+H-H2O]+ CMMC-LIBRARY temp/specs_ms.mgf3236 -1 CMMC-LIBRARY.mgf 732.025 6 0 0.251984 343.976 0 CCMSLIB00013194943 128 specs_ms.mgf *..* :2141 554 -1 0 191.18 1 0.792484 0 0 143331.0 14618.7 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 M+H-2H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf128 -1 GNPS-NIST14-MATCHES.mgf 8316.75 6 0 1.59 189.59 0 CCMSLIB00003135040 6596 specs_ms.mgf *..* :80 1528 -1 0 570.46 1 0.791989 0 0 290.113 27473.4 4-aminobutanoic acid_dodecanoic acid [2M]+ CMMC-LIBRARY temp/specs_ms.mgf6596 -1 CMMC-LIBRARY.mgf 2189.4 9 0 1.24896 571.709 0 CCMSLIB00012472783 242 specs_ms.mgf *..* :360 360 -1 0 211.063 1 0.789965 0 0 15221.4 6641.27 MassbankEU:ET131201 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one [M+H]+ MASSBANKEU temp/specs_ms.mgf242 -1 MASSBANKEU.mgf 9044.68 6 0 1.909 209.154 0 CCMSLIB00000578806 1216 specs_ms.mgf *..* :1617 50857 -1 0 283.263 1 0.7878 0 0 707.8 59614.7 PETROSELINIC ACID M+H MONA temp/specs_ms.mgf1216 -1 MONA.mgf 4490.54 8 0 1.272 281.991 0 CCMSLIB00006679887 1903 specs_ms.mgf *..* :45 1493 -1 0 300.253 1 0.785394 0 0 122.982 2854.72 glycine_pentadecanoic acid [M+H]+ CMMC-LIBRARY temp/specs_ms.mgf1903 -1 CMMC-LIBRARY.mgf 3327.17 6 0 0.998993 299.254 0 CCMSLIB00012472700 5549 specs_ms.mgf *..* :19015 37477 -1 0 443.277 1 0.785245 0 0 175.733 4826.91 (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0,?.0?,?]hexadecane-5-carboxylic acid [M+Na]+ MONA temp/specs_ms.mgf5549 -1 MONA.mgf 2379.99 8 0 1.05499 444.332 0 CCMSLIB00004710078 782 specs_ms.mgf *..* :1 1198 -1 0 251.169 1 0.782454 0 0 47391.0 9534.16 Lychnopholic acid M+H GNPS-LIBRARY temp/specs_ms.mgf782 -1 GNPS-LIBRARY.mgf 7688.05 6 0 1.931 253.1 0 CCMSLIB00000078851 755 specs_ms.mgf *..* :690 3421 -1 0 249.148 1 0.781541 0 0 100706.0 24669.6 NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone M-H2O+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf755 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 7963.17 8 0 1.98401 251.132 0 CCMSLIB00000851243 3063 specs_ms.mgf *..* :6709 786 -1 0 336.122 1 0.781172 0 0 459204.0 25096.1 Protopine M-H2O+H LEAFBOT temp/specs_ms.mgf3063 -1 LEAFBOT.mgf 333.211 6 0 0.112 336.234 0 CCMSLIB00013748114 6229 specs_ms.mgf *..* :15184 33647 -1 0 501.1 1 0.780543 0 0 319.909 24538.3 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one [M+Na]+ MONA temp/specs_ms.mgf6229 -1 MONA.mgf 2101.4 6 0 1.05301 500.047 0 CCMSLIB00004706247 152 specs_ms.mgf *..* :2064 589 -1 0 191.18 1 0.777484 0 0 329859.0 2827.71 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 M+H-2H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf152 -1 GNPS-NIST14-MATCHES.mgf 10351.5 6 0 1.979 193.159 0 CCMSLIB00003135075 1183 specs_ms.mgf *..* :3321 8084 -1 0 279.159 1 0.777061 0 0 3028000.0 2976.08 Lysine-Tryptophan (known structural isomers: 1; isobaric peaks in run: 4) [M+H-3H2O]+ CMMC-LIBRARY temp/specs_ms.mgf1183 -1 CMMC-LIBRARY.mgf 3653.79 6 0 1.01999 278.139 0 CCMSLIB00013026007 4732 specs_ms.mgf *..* :74504 74503 -1 0 401.145 1 0.775235 0 0 303.147 80435.9 NCGC00385728-01 [M-H]- MSNLIB-NEGATIVE temp/specs_ms.mgf4732 -1 MSNLIB-NEGATIVE.mgf 4484.61 6 0 1.79898 399.346 0 CCMSLIB00012429415 974 specs_ms.mgf *..* :573 5608 -1 0 265.143 1 0.775091 0 0 309921.0 22656.2 NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo- M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf974 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 7475.19 7 0 1.98199 267.125 0 CCMSLIB00000855784 6855 specs_ms.mgf *..* :3559 5123 -1 0 628.5 1 0.77453 0 0 322309.0 10860.3 ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0) [M+H-H2O]+ CMMC-LIBRARY temp/specs_ms.mgf6855 -1 CMMC-LIBRARY.mgf 2461.41 8 0 1.547 630.047 0 CCMSLIB00012926081 836 specs_ms.mgf *..* :4017 1440 -1 0 256.262 1 0.772076 0 0 546673.0 9738.38 Spectral Match to Palmitamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf836 -1 GNPS-NIST14-MATCHES.mgf 3.92988 7 0 0.00100708 256.263 0 CCMSLIB00003135927 2595 specs_ms.mgf *..* :1909 47072 -1 0 321.242 1 0.770754 0 0 400.271 67063.0 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid [M+H]+ MONA temp/specs_ms.mgf2595 -1 MONA.mgf 3744.85 7 0 1.203 320.039 0 CCMSLIB00004719673 704 specs_ms.mgf *..* :30038 30036 -1 0 247.108 1 0.770724 0 0 327.758 3865.18 N-Acetyl-L-tryptophan [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf704 -1 MSNLIB-POSITIVE.mgf 3978.02 6 0 0.983002 248.091 0 CCMSLIB00012327783 318 specs_ms.mgf *..* :44478 56477 -1 0 219.174 1 0.770076 0 0 1194900.0 6404.54 Massbank:NA001628 alpha-Cyperone M+H MASSBANK temp/specs_ms.mgf318 -1 MASSBANK.mgf 9029.37 6 0 1.979 221.153 0 CCMSLIB00005770029 2943 specs_ms.mgf *..* :2120 1133 -1 0 332.279 1 0.768428 0 0 1168370.0 33119.4 Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14 M+NH4 GNPS-NIST14-MATCHES temp/specs_ms.mgf2943 -1 GNPS-NIST14-MATCHES.mgf 3936.49 6 0 1.30801 333.587 0 CCMSLIB00003135619 193 specs_ms.mgf *..* :1332 1461 -1 0 200.2 1 0.76773 0 0 6688.41 6820.63 Spectral Match to N-(Dodecanoyl)-sphing-4-enine-1-phosphate from NIST14 200.2 GNPS-NIST14-MATCHES temp/specs_ms.mgf193 -1 GNPS-NIST14-MATCHES.mgf 5.03037 6 0 0.00100708 200.201 0 CCMSLIB00003135948 2968 specs_ms.mgf *..* :16211 116646 -1 0 331.249 1 0.765395 0 0 267.572 2741.15 AKOS031636039 [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf2968 -1 MSNLIB-POSITIVE.mgf 3000.82 6 0 0.994019 332.243 0 CCMSLIB00012765420 6470 specs_ms.mgf *..* :1471 3082 -1 0 541.394 1 0.760366 0 0 137578.0 13836.2 Spectral Match to Nonapropylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf6470 -1 GNPS-NIST14-MATCHES.mgf 1376.07 8 0 0.744995 540.649 0 CCMSLIB00003137569 924 specs_ms.mgf *..* :155474 155473 -1 0 264.19 1 0.759516 0 0 1091.0 6753.55 Dendrobine [M+H]+ BMDMS-NP temp/specs_ms.mgf924 -1 BMDMS-NP.mgf 4057.65 6 0 1.07199 263.118 0 CCMSLIB00006509774 5663 specs_ms.mgf *..* :3364 289 -1 0 452.298 1 0.758935 0 0 1866190.0 11517.0 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ [M+Na]+ 3-HYDROXY-ACYL-AMIDES-LIBRARY temp/specs_ms.mgf5663 -1 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 212.268 6 0 0.0960083 452.394 0 CCMSLIB00013641101 2920 specs_ms.mgf *..* :54712 155147 -1 0 329.161 1 0.757132 0 0 45.297 1929.23 Z2086245656 [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf2920 -1 MSNLIB-POSITIVE.mgf 6012.27 6 0 1.979 331.14 0 CCMSLIB00012837997 153 specs_ms.mgf *..* :11280 29743 -1 0 193.051 1 0.75595 0 0 139.861 120229.0 Ferulic Acid [M-H]- MONA temp/specs_ms.mgf153 -1 MONA.mgf 5521.91 6 0 1.06601 194.117 0 CCMSLIB00004702343 524 specs_ms.mgf *..* :43021 55020 -1 0 233.154 1 0.754847 0 0 261116.0 15059.5 Massbank:NA003096 (+)-Costunolide|Costunolide|(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one M+H MASSBANK temp/specs_ms.mgf524 -1 MASSBANK.mgf 167.278 7 0 0.0390015 233.115 0 CCMSLIB00005768572 820 specs_ms.mgf *..* :1939 1939 -1 0 256.11 1 0.754806 0 0 427.553 2000.0 Radafaxine M+H MCE-DRUG temp/specs_ms.mgf820 -1 MCE-DRUG.mgf 7.74528 7 0 0.00198364 256.108 0 CCMSLIB00010131663 4846 specs_ms.mgf *..* :3249 21017 -1 0 410.254 1 0.753423 0 0 512994.0 34454.2 WIK (known structural isomers: 17; isobaric peaks in run: 0) [M+H-2H2O]+ CMMC-LIBRARY temp/specs_ms.mgf4846 -1 CMMC-LIBRARY.mgf 1947.6 8 0 0.799011 411.053 0 CCMSLIB00013290051 328 specs_ms.mgf *..* :810 3659 -1 0 221.189 1 0.751863 0 0 163525.0 70291.0 NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)- M-H2O+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf328 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 8504.09 6 0 1.88101 223.07 0 CCMSLIB00000851821 3879 specs_ms.mgf *..* :3160 12096 -1 0 366.228 2 0.750899 0 0 238866.0 44911.3 LRN (known structural isomers: 15; isobaric peaks in run: 0) [M+H-2H2O]+ CMMC-LIBRARY temp/specs_ms.mgf3879 -1 CMMC-LIBRARY.mgf 1368.02 9 0 364.219 365.727 0 CCMSLIB00013146388 1277 specs_ms.mgf *..* :2362 7138 -1 0 282.316 1 0.750116 0 0 236123000.0 2787.24 (2R,6R)-2-methyl-6-tridecylpiperidine M+H GNPS-LIBRARY temp/specs_ms.mgf1277 -1 GNPS-LIBRARY.mgf 131.122 6 0 0.0370178 282.279 0 CCMSLIB00005724649 1140 specs_ms.mgf *..* :733 43 -1 0 276.121 1 0.748846 0 0 101280.0 6972.35 3-hydroxybutyroyl 3-methoxytyramine [M+Na]+ [M+Na]+ 3-HYDROXY-ACYL-AMIDES-LIBRARY temp/specs_ms.mgf1140 -1 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 3592.64 7 0 0.992004 277.113 0 CCMSLIB00013640839 2626 specs_ms.mgf *..* :893 3698 -1 0 317.211 1 0.748435 0 0 17720.0 18372.1 NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one M-H2O+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf2626 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 6134.76 9 0 1.94601 319.157 0 CCMSLIB00000851899 250 specs_ms.mgf *..* :13533 25532 -1 0 211.144 1 0.747997 0 0 3560.0 242154.0 Massbank:PR311142 Cyclo(leucylprolyl) M+H MASSBANK temp/specs_ms.mgf250 -1 MASSBANK.mgf 9.46701 6 0 0.0019989 211.142 0 CCMSLIB00005739084 1616 specs_ms.mgf *..* :3552 3505 -1 0 295.227 1 0.747976 0 0 744916.0 3000.0 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1616 -1 GNPS-NIST14-MATCHES.mgf 3.30784 7 0 0.000976562 295.226 0 CCMSLIB00003137992 400 specs_ms.mgf *..* :352022 3182 -1 0 225.196 1 0.747413 0 0 166912.0 3975.68 Spectral Match to 1,3-Dicyclohexylurea from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf400 -1 GNPS-NIST14-MATCHES.mgf 8183.99 6 0 1.843 227.039 0 CCMSLIB00003137669 3599 specs_ms.mgf *..* :10406 28869 -1 0 356.977 1 0.745939 0 0 302.07 129498.0 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid [M+Na]+ MONA temp/specs_ms.mgf3599 -1 MONA.mgf 5344.85 6 0 1.90799 355.069 0 CCMSLIB00004701469 5254 specs_ms.mgf *..* :18429 36891 -1 0 429.14 1 0.744769 0 0 120.698 5658.91 [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate [M-H]- MONA temp/specs_ms.mgf5254 -1 MONA.mgf 2395.52 6 0 1.02802 428.112 0 CCMSLIB00004709492 5727 specs_ms.mgf *..* :4558 23021 -1 0 459.12 1 0.74273 0 0 452.365 2892.96 pomiferin [M+K]+ MONA temp/specs_ms.mgf5727 -1 MONA.mgf 1681.48 10 0 0.772003 458.348 0 CCMSLIB00004695621 1281 specs_ms.mgf *..* :1 11437 -1 0 281.139 1 0.742271 0 0 360128000.0 10700.2 Seritranolides D M+H GNPS-LIBRARY temp/specs_ms.mgf1281 -1 GNPS-LIBRARY.mgf 7035.65 9 0 1.978 283.117 0 CCMSLIB00009918499 6778 specs_ms.mgf *..* :1549 1477 -1 0 599.437 1 0.741147 0 0 162176.0 13686.0 Spectral Match to Decapropylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf6778 -1 GNPS-NIST14-MATCHES.mgf 1299.54 6 0 0.778992 598.658 0 CCMSLIB00003135964 2524 specs_ms.mgf *..* :61157 61154 -1 0 314.082 1 0.739229 0 0 201.481 14397.1 Row203833 [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf2524 -1 MSNLIB-POSITIVE.mgf 3346.24 8 0 1.05099 315.133 0 CCMSLIB00012390271 6342 specs_ms.mgf *..* :17387 35849 -1 0 517.218 1 0.738294 0 0 496.889 1986.5 N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide [M+NH4]+ MONA temp/specs_ms.mgf6342 -1 MONA.mgf 3714.02 9 0 1.92096 519.139 0 CCMSLIB00004708450 2164 specs_ms.mgf *..* :19302 37764 -1 0 303.229 1 0.737115 0 0 219.238 1962.29 9-stearolic acid [M+Na]+ MONA temp/specs_ms.mgf2164 -1 MONA.mgf 3531.93 6 0 1.07098 304.3 0 CCMSLIB00004710365 4285 specs_ms.mgf *..* :1221 14374 -1 0 377.252 2 0.73672 0 0 114197.0 6378.07 VNK (known structural isomers: 5; isobaric peaks in run: 0) [M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf4285 -1 CMMC-LIBRARY.mgf 5288.23 9 0 380.235 379.247 0 CCMSLIB00013185164 809 specs_ms.mgf *..* :78435 178869 -1 0 254.175 1 0.736041 0 0 454.868 3892.47 AKOS015823345 [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf809 -1 MSNLIB-POSITIVE.mgf 3879.19 6 0 0.985992 255.161 0 CCMSLIB00012879963 801 specs_ms.mgf *..* :1018 937 -1 0 255.157 1 0.73533 0 0 1377020.0 7263.1 acetic_acid_isobutyl_ester 2M+Na GNPS-NUTRI-METAB-FEM-POS temp/specs_ms.mgf801 -1 GNPS-NUTRI-METAB-FEM-POS.mgf 266.476 6 0 0.0679932 255.089 0 CCMSLIB00006673889 7033 specs_ms.mgf *..* :6913 10608 -1 0 730.567 1 0.733985 0 0 1996800.0 12835.9 DGTS (34:5) M+H GNPS-LIBRARY temp/specs_ms.mgf7033 -1 GNPS-LIBRARY.mgf 2700.59 6 0 1.97296 732.54 0 CCMSLIB00006678021 268 specs_ms.mgf *..* :904 11255 -1 0 215.068 1 0.733539 0 0 2229650.0 17609.0 O-methylmellein M+Na GNPS-LIBRARY temp/specs_ms.mgf268 -1 GNPS-LIBRARY.mgf 8308.94 6 0 1.78699 213.281 0 CCMSLIB00008851461 991 specs_ms.mgf *..* :87034 87031 -1 0 269.081 1 0.733333 0 0 109.926 7764.03 5-Methoxy-6-hydroxyflavone [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf991 -1 MSNLIB-POSITIVE.mgf 3445.07 7 0 0.927002 268.154 0 CCMSLIB00012438286 3329 specs_ms.mgf *..* :2423 280 -1 0 346.222 1 0.733281 0 0 9223730.0 2000.0 3-hydroxylauroyl glutamic acid [M+H]+ [M+H]+ 3-HYDROXY-ACYL-AMIDES-LIBRARY temp/specs_ms.mgf3329 -1 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 2873.86 7 0 0.994995 345.227 0 CCMSLIB00013641087 1612 specs_ms.mgf *..* :3080 21075 -1 0 295.191 1 0.732843 0 0 204322.0 5694.47 VRG (known structural isomers: 5; isobaric peaks in run: 3) [M+H-2H2O]+ CMMC-LIBRARY temp/specs_ms.mgf1612 -1 CMMC-LIBRARY.mgf 3.41162 9 0 0.00100708 295.19 0 CCMSLIB00013290297 2581 specs_ms.mgf *..* :8309 26772 -1 0 316.227 1 0.729747 0 0 200.972 3566.5 (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide [M+H]+ MONA temp/specs_ms.mgf2581 -1 MONA.mgf 2890.33 6 0 0.914001 317.141 0 CCMSLIB00004699372 1253 specs_ms.mgf *..* :45397 145832 -1 0 282.149 1 0.728131 0 0 160.229 4945.03 Z1210015022 [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf1253 -1 MSNLIB-POSITIVE.mgf 3529.95 6 0 0.995972 281.153 0 CCMSLIB00012820399 968 specs_ms.mgf *..* :19820 19819 -1 0 265.087 1 0.726693 0 0 129.423 6899.94 2-HBA [M-H]- MSNLIB-NEGATIVE temp/specs_ms.mgf968 -1 MSNLIB-NEGATIVE.mgf 6677.01 7 0 1.76999 266.857 0 CCMSLIB00012320741 498 specs_ms.mgf *..* :3123 3123 -1 0 232.118 1 0.726433 0 0 39376100.0 5876.64 2271703 - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/specs_ms.mgf498 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 7280.79 6 0 1.69 230.428 0 CCMSLIB00006117926 4759 specs_ms.mgf *..* :6210 6210 -1 0 399.5 1 0.725491 0 0 8302080.0 3889.19 Massbank:FFF00099 24-Ethylcoprostanol [M-H2O+H]+ MASSBANK temp/specs_ms.mgf4759 -1 MASSBANK.mgf 4297.9 9 0 1.71701 401.217 0 CCMSLIB00000213255 385 specs_ms.mgf *..* :352022 3182 -1 0 225.196 1 0.723906 0 0 166912.0 3984.32 Spectral Match to 1,3-Dicyclohexylurea from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf385 -1 GNPS-NIST14-MATCHES.mgf 0.0 6 0 0.0 225.196 0 CCMSLIB00003137669 197 specs_ms.mgf *..* :71500 171935 -1 0 200.165 1 0.720771 0 0 213.812 6404.73 1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf197 -1 MSNLIB-POSITIVE.mgf 4736.16 6 0 0.948013 201.113 0 CCMSLIB00012870499 2338 specs_ms.mgf *..* :15475 13473 -1 0 311.185 1 0.719009 0 0 268.389 4835.67 pranolium [M+Na]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf2338 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.0 7 0 0.0 311.185 0 CCMSLIB00012267786 1148 specs_ms.mgf *..* :36316 48315 -1 0 278.211 1 0.717081 0 0 34450800.0 1976.91 Massbank:LU107906 Terbucarb|(2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate M+H MASSBANK temp/specs_ms.mgf1148 -1 MASSBANK.mgf 4284.47 6 0 1.19199 277.019 0 CCMSLIB00005761867 5342 specs_ms.mgf *..* :99711 99707 -1 0 433.134 1 0.716993 0 0 145.091 5875.34 Licoagroside B [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf5342 -1 MSNLIB-POSITIVE.mgf 1934.77 6 0 0.838013 432.296 0 CCMSLIB00012450963 3862 specs_ms.mgf *..* :97664 97660 -1 0 361.201 1 0.715078 0 0 230.972 11644.7 NCGC00385714-01 [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf3862 -1 MSNLIB-POSITIVE.mgf 171.598 7 0 0.0619812 361.139 0 CCMSLIB00012448916 696 specs_ms.mgf *..* :614 5795 -1 0 247.132 1 0.71495 0 0 94895.0 1966.79 NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)- M-H2O+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf696 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 32.3536 6 0 0.00799561 247.14 0 CCMSLIB00000856172 5368 specs_ms.mgf *..* :9 1589 -1 0 436.306 1 0.71444 0 0 3384.99 1910.85 Simvastatin M+H GNPS-SELLECKCHEM-FDA-PART1 temp/specs_ms.mgf5368 -1 GNPS-SELLECKCHEM-FDA-PART1.mgf 4405.16 6 0 1.922 434.384 0 CCMSLIB00000005810 5045 specs_ms.mgf *..* :60454 60454 -1 0 415.39 1 0.711464 0 0 2881.0 1971.49 (3beta)-stigmast-5-en-3-ol [M+H]+ BMDMS-NP temp/specs_ms.mgf5045 -1 BMDMS-NP.mgf 546.523 6 0 0.22702 415.163 0 CCMSLIB00006414754 4020 specs_ms.mgf *..* :1 328 -1 0 369.264 1 0.711256 0 0 226202000.0 3786.76 Dihydromuronic acid [M+H] LDB_POSITIVE temp/specs_ms.mgf4020 -1 LDB_POSITIVE.mgf 5362.05 6 0 1.98001 367.284 0 CCMSLIB00005719756 230 specs_ms.mgf *..* :2525 20988 -1 0 209.046 1 0.710428 0 0 117.483 15284.1 2,4-diacetylphloroglucinol [M-H]- MONA temp/specs_ms.mgf230 -1 MONA.mgf 9031.51 6 0 1.888 207.158 0 CCMSLIB00004693588 6873 specs_ms.mgf *..* :3157 2751 -1 0 634.452 1 0.709814 0 0 445.253 11724.4 Nonoxynol-9 [M+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf6873 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 2665.26 7 0 1.69098 636.143 0 CCMSLIB00012249708 4304 specs_ms.mgf *..* :17139 35601 -1 0 379.166 1 0.708893 0 0 115.945 2912.48 (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide [M-H]- MONA temp/specs_ms.mgf4304 -1 MONA.mgf 2676.97 6 0 1.01501 380.181 0 CCMSLIB00004708202 237 specs_ms.mgf *..* :82653 82650 -1 0 209.154 1 0.708108 0 0 438.791 31574.5 MKN-003C [M+H-H2O]+ MSNLIB-POSITIVE temp/specs_ms.mgf237 -1 MSNLIB-POSITIVE.mgf 717.219 7 0 0.150009 209.004 0 CCMSLIB00012433528 2573 specs_ms.mgf *..* :1 595 -1 0 318.264 1 0.705734 0 0 2186520.0 9136.12 Roccellic acid [M+NH4] LDB_POSITIVE temp/specs_ms.mgf2573 -1 LDB_POSITIVE.mgf 5907.06 10 0 1.88 316.384 0 CCMSLIB00005720023 2470 specs_ms.mgf *..* :4529 4529 -1 0 312.0 1 0.705422 0 0 142.087 1974.89 MoNA:2452421 Blasticidin S M+H MONA temp/specs_ms.mgf2470 -1 MONA.mgf 3846.19 6 0 1.20001 313.2 0 CCMSLIB00000567278 103 specs_ms.mgf *..* :3605 218 -1 0 183.989 1 0.704363 0 0 229246.0 2851.8 Se-methylselenocysteine (known structural isomers: 0; isobaric peaks in run: 2) [M+H]+ CMMC-FOOD-BIOMARKERS temp/specs_ms.mgf103 -1 CMMC-FOOD-BIOMARKERS.mgf 10848.5 6 0 1.996 185.985 0 CCMSLIB00013576367 918 specs_ms.mgf *..* :88918 88915 -1 0 265.107 1 0.702624 0 0 377.292 24539.3 3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin [M+H]+ MSNLIB-POSITIVE temp/specs_ms.mgf918 -1 MSNLIB-POSITIVE.mgf 7446.05 7 0 1.974 263.133 0 CCMSLIB00012440170 1185 specs_ms.mgf *..* :16967 35429 -1 0 280.175 1 0.701406 0 0 549.039 4683.94 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid [M+NH4]+ MONA temp/specs_ms.mgf1185 -1 MONA.mgf 1616.86 7 0 0.453003 279.722 0 CCMSLIB00004708030 595 specs_ms.mgf *..* :7477 4119 -1 0 242.249 1 0.701118 0 0 399359000.0 53645.6 2-oxopentadecanylammonium chloride M+H GNPS-LIBRARY temp/specs_ms.mgf595 -1 GNPS-LIBRARY.mgf 7446.82 7 0 1.80399 240.445 0 CCMSLIB00004722162 nf_output/BERKELEY-LAB.mgf.tsv0000644000000000017500000000000115006473454014013 0ustar root nf_output/temp_pairs/0000755000000000017500000000000015006473620013056 5ustar rootnf_output/temp_pairs/0.params_aligns.tsv0000644000000000017500000121565615006473620016612 0ustar rootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 1 3556 -198.938 0.000 0.7583 0.000 0.000 3 63 -26.036 0.000 0.7992 0.000 0.000 3 220 -51.997 0.000 0.7596 0.000 0.000 3 300 -65.827 0.000 0.7182 0.000 0.000 3 28 -14.025 0.000 0.7094 0.000 0.000 5 803 -100.063 0.000 0.8094 0.000 0.000 11 201 -41.043 0.000 0.7376 0.000 0.000 14 128 -28.458 0.000 0.7841 0.000 0.000 15 28 -4.122 0.000 0.7361 0.000 0.000 16 143 -28.066 0.000 0.7109 0.000 0.000 17 201 -39.010 0.000 0.7587 0.000 0.000 21 129 -24.995 0.000 0.8258 0.000 0.000 21 53 -12.000 0.000 0.8045 0.000 0.000 22 34 -3.984 0.000 0.8377 0.000 0.000 22 63 -14.014 0.000 0.7289 0.000 0.000 22 1528 -128.022 0.000 0.7117 0.000 0.000 22 64 -14.039 0.000 0.7011 0.000 0.000 23 225 -41.026 0.000 0.7394 0.000 0.000 34 85 -14.004 0.000 0.7902 0.000 0.000 39 127 -18.011 0.000 0.7999 0.000 0.000 43 4057 -200.062 0.000 0.8307 0.000 0.000 51 128 -13.492 0.000 0.7170 0.000 0.000 55 723 -72.018 0.000 0.8432 0.000 0.000 55 143 -14.039 0.000 0.8371 0.000 0.000 55 67 -3.969 0.000 0.8331 0.000 0.000 55 310 -42.075 0.000 0.8233 0.000 0.000 55 729 -73.545 0.000 0.8218 0.000 0.000 55 302 -40.309 0.000 0.7741 0.000 0.000 55 2066 -128.514 0.000 0.7466 0.000 0.000 55 208 -27.705 0.000 0.7355 0.000 0.000 55 2595 -142.903 0.000 0.7142 0.000 0.000 63 220 -25.961 0.000 0.8324 0.000 0.000 63 67 -1.978 0.000 0.7991 0.000 0.000 63 128 -10.463 0.000 0.7939 0.000 0.000 63 302 -38.318 0.000 0.7898 0.000 0.000 63 300 -39.791 0.000 0.7509 0.000 0.000 63 846 -78.045 0.000 0.7412 0.000 0.000 63 713 -70.032 0.000 0.7366 0.000 0.000 63 227 -28.012 0.000 0.7140 0.000 0.000 64 3556 -173.219 0.000 0.9090 0.000 0.000 64 2214 -130.660 0.000 0.8183 0.000 0.000 64 302 -38.293 0.000 0.8139 0.000 0.000 64 310 -40.059 0.000 0.7803 0.000 0.000 64 1001 -91.832 0.000 0.7698 0.000 0.000 64 1397 -111.481 0.000 0.7417 0.000 0.000 64 2066 -126.498 0.000 0.7319 0.000 0.000 64 1018 -92.017 0.000 0.7161 0.000 0.000 64 3159 -158.084 0.000 0.7064 0.000 0.000 64 4430 -206.184 0.000 0.7022 0.000 0.000 67 227 -26.034 0.000 0.8324 0.000 0.000 67 300 -37.813 0.000 0.8279 0.000 0.000 67 310 -38.106 0.000 0.8223 0.000 0.000 67 328 -41.965 0.000 0.8151 0.000 0.000 67 846 -76.067 0.000 0.7823 0.000 0.000 67 926 -82.058 0.000 0.7771 0.000 0.000 67 729 -69.576 0.000 0.7732 0.000 0.000 67 2524 -134.028 0.000 0.7718 0.000 0.000 67 1631 -116.126 0.000 0.7700 0.000 0.000 67 524 -52.010 0.000 0.7614 0.000 0.000 67 220 -23.983 0.000 0.7535 0.000 0.000 67 68 -0.740 0.000 0.7531 0.000 0.000 67 918 -82.028 0.000 0.7530 0.000 0.000 67 900 -80.021 0.000 0.7402 0.000 0.000 67 562 -56.031 0.000 0.7363 0.000 0.000 67 237 -27.899 0.000 0.7318 0.000 0.000 67 2104 -122.030 0.000 0.7317 0.000 0.000 67 165 -14.031 0.000 0.7313 0.000 0.000 67 713 -68.054 0.000 0.7187 0.000 0.000 67 546 -54.049 0.000 0.7093 0.000 0.000 74 577 -56.064 0.000 0.7993 0.000 0.000 74 310 -38.054 0.000 0.7340 0.000 0.000 74 866 -77.049 0.000 0.7082 0.000 0.000 86 261 -30.000 0.000 0.8988 0.000 0.000 86 750 -68.003 0.000 0.7510 0.000 0.000 86 328 -39.969 0.000 0.7426 0.000 0.000 91 546 -50.034 0.000 0.7440 0.000 0.000 91 328 -37.950 0.000 0.7329 0.000 0.000 93 782 -67.980 0.000 0.7329 0.000 0.000 93 656 -55.812 0.000 0.7283 0.000 0.000 93 562 -52.016 0.000 0.7161 0.000 0.000 104 193 -14.016 0.000 0.8148 0.000 0.000 107 108 0.000 0.000 0.7284 0.000 0.000 119 1483 -104.030 0.000 0.7440 0.000 0.000 119 197 -14.017 0.000 0.7317 0.000 0.000 119 179 -10.021 0.000 0.7188 0.000 0.000 119 805 -68.021 0.000 0.7131 0.000 0.000 127 5040 -227.096 0.000 0.8089 0.000 0.000 127 2470 -125.072 0.000 0.8050 0.000 0.000 127 4801 -217.049 0.000 0.7544 0.000 0.000 127 1185 -91.594 0.000 0.7511 0.000 0.000 127 1333 -97.078 0.000 0.7447 0.000 0.000 127 4707 -209.094 0.000 0.7418 0.000 0.000 128 302 -27.855 0.000 0.9238 0.000 0.000 128 227 -17.549 0.000 0.7928 0.000 0.000 129 661 -53.657 0.000 0.7028 0.000 0.000 140 151 -2.009 0.000 0.8061 0.000 0.000 140 1625 -105.114 0.000 0.8024 0.000 0.000 140 584 -47.072 0.000 0.7983 0.000 0.000 140 765 -60.056 0.000 0.7897 0.000 0.000 140 2222 -116.351 0.000 0.7062 0.000 0.000 141 2681 -130.063 0.000 0.7597 0.000 0.000 143 823 -64.980 0.000 0.8468 0.000 0.000 143 302 -26.270 0.000 0.8096 0.000 0.000 143 310 -28.036 0.000 0.7247 0.000 0.000 144 302 -23.965 0.000 0.8032 0.000 0.000 144 527 -41.608 0.000 0.7647 0.000 0.000 144 546 -41.674 0.000 0.7187 0.000 0.000 144 1891 -105.720 0.000 0.7057 0.000 0.000 149 1271 -90.047 0.000 0.8428 0.000 0.000 151 765 -58.047 0.000 0.7829 0.000 0.000 151 584 -45.063 0.000 0.7690 0.000 0.000 151 1625 -103.105 0.000 0.7230 0.000 0.000 151 2222 -114.342 0.000 0.7023 0.000 0.000 153 155 0.000 0.000 0.9373 0.000 0.000 163 310 -24.093 0.000 0.8108 0.000 0.000 163 300 -23.800 0.000 0.7942 0.000 0.000 163 524 -37.997 0.000 0.7848 0.000 0.000 163 228 -12.031 0.000 0.7845 0.000 0.000 163 165 -0.018 0.000 0.7670 0.000 0.000 163 328 -27.952 0.000 0.7664 0.000 0.000 163 1152 -82.016 0.000 0.7541 0.000 0.000 163 237 -13.886 0.000 0.7259 0.000 0.000 163 656 -45.814 0.000 0.7146 0.000 0.000 163 2582 -122.032 0.000 0.7057 0.000 0.000 163 900 -66.008 0.000 0.7029 0.000 0.000 164 1280 -88.016 0.000 0.8063 0.000 0.000 164 2775 -130.064 0.000 0.7629 0.000 0.000 165 1197 -84.024 0.000 0.7412 0.000 0.000 165 300 -23.782 0.000 0.7127 0.000 0.000 165 310 -24.075 0.000 0.7118 0.000 0.000 165 237 -13.868 0.000 0.7056 0.000 0.000 165 328 -27.934 0.000 0.7044 0.000 0.000 167 310 -24.073 0.000 0.7102 0.000 0.000 176 252 -14.001 0.000 0.7426 0.000 0.000 177 255 -14.024 0.000 0.8982 0.000 0.000 177 687 -48.000 0.000 0.8962 0.000 0.000 177 253 -14.016 0.000 0.8867 0.000 0.000 177 251 -14.015 0.000 0.8753 0.000 0.000 177 681 -47.997 0.000 0.8300 0.000 0.000 177 250 -14.014 0.000 0.7867 0.000 0.000 177 186 -2.026 0.000 0.7223 0.000 0.000 179 571 -40.031 0.000 0.7353 0.000 0.000 179 197 -3.996 0.000 0.7236 0.000 0.000 179 254 -14.016 0.000 0.7167 0.000 0.000 179 805 -58.000 0.000 0.7134 0.000 0.000 182 258 -14.015 0.000 0.8007 0.000 0.000 182 1066 -75.020 0.000 0.7533 0.000 0.000 184 192 -1.601 0.000 0.7684 0.000 0.000 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0.7026 0.000 0.000 1773 1844 -0.001 0.000 0.7057 0.000 0.000 1810 1844 0.000 0.000 0.7486 0.000 0.000 1810 2368 -13.979 0.000 0.7273 0.000 0.000 1876 4434 -86.037 0.000 0.8018 0.000 0.000 1876 5969 -172.073 0.000 0.7253 0.000 0.000 1887 2593 -18.010 0.000 0.8862 0.000 0.000 1887 3329 -46.042 0.000 0.8482 0.000 0.000 1889 2466 -13.959 0.000 0.7515 0.000 0.000 1893 2456 -13.979 0.000 0.7209 0.000 0.000 1904 5282 -130.029 0.000 0.7924 0.000 0.000 1904 2470 -13.979 0.000 0.7324 0.000 0.000 1910 2486 -16.721 0.000 0.8559 0.000 0.000 1910 5326 -131.550 0.000 0.7231 0.000 0.000 1911 4995 -113.008 0.000 0.7340 0.000 0.000 1911 2792 -26.911 0.000 0.7083 0.000 0.000 1911 2336 -12.994 0.000 0.7048 0.000 0.000 2004 5340 -132.079 0.000 0.9545 0.000 0.000 2004 6014 -176.105 0.000 0.9453 0.000 0.000 2004 4475 -88.053 0.000 0.9412 0.000 0.000 2004 6248 -203.597 0.000 0.9264 0.000 0.000 2004 6355 -220.131 0.000 0.9211 0.000 0.000 2004 6581 -264.157 0.000 0.9153 0.000 0.000 2004 6805 -308.184 0.000 0.9105 0.000 0.000 2004 6918 -352.210 0.000 0.9031 0.000 0.000 2004 6991 -396.236 0.000 0.8965 0.000 0.000 2004 5407 -138.180 0.000 0.8946 0.000 0.000 2004 6177 -196.220 0.000 0.8921 0.000 0.000 2004 7027 -424.267 0.000 0.8873 0.000 0.000 2004 7041 -440.263 0.000 0.8871 0.000 0.000 2004 5854 -168.188 0.000 0.8871 0.000 0.000 2004 4087 -70.902 0.000 0.8850 0.000 0.000 2004 6281 -212.107 0.000 0.8806 0.000 0.000 2004 6052 -182.923 0.000 0.8796 0.000 0.000 2004 2820 -26.740 0.000 0.8709 0.000 0.000 2004 6902 -344.203 0.000 0.8706 0.000 0.000 2004 4116 -71.785 0.000 0.8679 0.000 0.000 2004 6762 -291.735 0.000 0.8662 0.000 0.000 2004 6957 -380.097 0.000 0.8622 0.000 0.000 2004 6928 -359.463 0.000 0.8602 0.000 0.000 2004 5833 -168.165 0.000 0.8546 0.000 0.000 2004 5656 -154.040 0.000 0.8486 0.000 0.000 2004 5708 -159.454 0.000 0.8483 0.000 0.000 2004 5162 -124.012 0.000 0.8432 0.000 0.000 2004 6855 -329.846 0.000 0.8361 0.000 0.000 2004 7020 -418.261 0.000 0.8310 0.000 0.000 2004 4762 -103.909 0.000 0.8202 0.000 0.000 2004 3236 -43.775 0.000 0.8141 0.000 0.000 2004 5172 -123.513 0.000 0.8065 0.000 0.000 2004 6138 -189.783 0.000 0.8045 0.000 0.000 2004 4616 -94.151 0.000 0.8008 0.000 0.000 2004 3679 -57.034 0.000 0.7956 0.000 0.000 2004 4285 -79.046 0.000 0.7952 0.000 0.000 2004 3439 -48.521 0.000 0.7914 0.000 0.000 2004 4546 -95.741 0.000 0.7911 0.000 0.000 2004 3090 -35.021 0.000 0.7897 0.000 0.000 2004 5367 -135.179 0.000 0.7823 0.000 0.000 2004 4846 -110.852 0.000 0.7814 0.000 0.000 2004 4376 -83.371 0.000 0.7808 0.000 0.000 2004 4547 -92.547 0.000 0.7781 0.000 0.000 2004 5663 -152.193 0.000 0.7656 0.000 0.000 2004 5104 -123.543 0.000 0.7604 0.000 0.000 2004 4591 -93.063 0.000 0.7562 0.000 0.000 2004 6831 -321.620 0.000 0.7557 0.000 0.000 2004 2606 -17.995 0.000 0.7452 0.000 0.000 2004 6693 -277.608 0.000 0.7397 0.000 0.000 2004 5274 -129.230 0.000 0.7345 0.000 0.000 2004 6448 -234.032 0.000 0.7340 0.000 0.000 2004 2766 -24.073 0.000 0.7213 0.000 0.000 2004 3879 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0.000 0.000 6991 7095 -110.229 0.000 0.7775 0.000 0.000 6991 7012 -13.689 0.000 0.7589 0.000 0.000 6992 7016 -17.088 0.000 0.9248 0.000 0.000 6992 7074 -75.069 0.000 0.9055 0.000 0.000 6992 7056 -58.042 0.000 0.8932 0.000 0.000 7005 7080 -74.019 0.000 0.9419 0.000 0.000 7006 7048 -44.214 0.000 0.9803 0.000 0.000 7006 7020 -14.707 0.000 0.9557 0.000 0.000 7006 7085 -80.735 0.000 0.9198 0.000 0.000 7006 7041 -36.709 0.000 0.9196 0.000 0.000 7006 7061 -58.982 0.000 0.9179 0.000 0.000 7006 7088 -88.812 0.000 0.9124 0.000 0.000 7006 7095 -102.911 0.000 0.9064 0.000 0.000 7006 7027 -20.713 0.000 0.8794 0.000 0.000 7006 7108 -124.761 0.000 0.8617 0.000 0.000 7006 7012 -6.371 0.000 0.7137 0.000 0.000 7012 7085 -74.364 0.000 0.8582 0.000 0.000 7012 7041 -30.338 0.000 0.8305 0.000 0.000 7012 7027 -14.342 0.000 0.7643 0.000 0.000 7012 7108 -118.390 0.000 0.7554 0.000 0.000 7012 7048 -37.843 0.000 0.7213 0.000 0.000 7016 7074 -57.981 0.000 0.9284 0.000 0.000 7016 7056 -40.954 0.000 0.9066 0.000 0.000 7016 7033 -17.943 0.000 0.7171 0.000 0.000 7020 7061 -44.275 0.000 0.9681 0.000 0.000 7020 7048 -29.507 0.000 0.9506 0.000 0.000 7020 7041 -22.002 0.000 0.9051 0.000 0.000 7020 7085 -66.028 0.000 0.9005 0.000 0.000 7020 7095 -88.204 0.000 0.8833 0.000 0.000 7020 7088 -74.105 0.000 0.8781 0.000 0.000 7020 7027 -6.006 0.000 0.8704 0.000 0.000 7020 7108 -110.054 0.000 0.8513 0.000 0.000 7021 7038 -15.036 0.000 0.9002 0.000 0.000 7027 7108 -104.048 0.000 0.9414 0.000 0.000 7027 7085 -60.022 0.000 0.9349 0.000 0.000 7027 7041 -15.996 0.000 0.9281 0.000 0.000 7027 7048 -23.501 0.000 0.9044 0.000 0.000 7027 7061 -38.269 0.000 0.8057 0.000 0.000 7027 7088 -68.099 0.000 0.7434 0.000 0.000 7027 7095 -82.198 0.000 0.7401 0.000 0.000 7029 7060 -33.983 0.000 0.7279 0.000 0.000 7031 7047 -17.028 0.000 0.9020 0.000 0.000 7031 7045 -15.012 0.000 0.8991 0.000 0.000 7033 7086 -58.041 0.000 0.9763 0.000 0.000 7033 7116 -116.083 0.000 0.9516 0.000 0.000 7033 7047 -13.986 0.000 0.9128 0.000 0.000 7033 7094 -72.028 0.000 0.7305 0.000 0.000 7033 7092 -70.012 0.000 0.7161 0.000 0.000 7033 7045 -11.970 0.000 0.7006 0.000 0.000 7041 7085 -44.026 0.000 0.9641 0.000 0.000 7041 7108 -88.052 0.000 0.9391 0.000 0.000 7041 7048 -7.505 0.000 0.9212 0.000 0.000 7041 7061 -22.273 0.000 0.8427 0.000 0.000 7041 7088 -52.103 0.000 0.7758 0.000 0.000 7041 7095 -66.202 0.000 0.7739 0.000 0.000 7045 7094 -60.058 0.000 0.9769 0.000 0.000 7045 7047 -2.016 0.000 0.9681 0.000 0.000 7045 7092 -58.042 0.000 0.9374 0.000 0.000 7047 7094 -58.042 0.000 0.9903 0.000 0.000 7047 7092 -56.026 0.000 0.9601 0.000 0.000 7047 7086 -44.055 0.000 0.7907 0.000 0.000 7047 7116 -102.097 0.000 0.7161 0.000 0.000 7048 7085 -36.521 0.000 0.9331 0.000 0.000 7048 7088 -44.598 0.000 0.9078 0.000 0.000 7048 7061 -14.768 0.000 0.9066 0.000 0.000 7048 7095 -58.697 0.000 0.8947 0.000 0.000 7048 7108 -80.547 0.000 0.8899 0.000 0.000 7051 7099 -58.041 0.000 0.8812 0.000 0.000 7056 7074 -17.027 0.000 0.9002 0.000 0.000 7061 7095 -43.929 0.000 0.8984 0.000 0.000 7061 7088 -29.830 0.000 0.8739 0.000 0.000 7061 7085 -21.753 0.000 0.8384 0.000 0.000 7061 7108 -65.779 0.000 0.8115 0.000 0.000 7074 7110 -58.041 0.000 0.7958 0.000 0.000 7085 7108 -44.026 0.000 0.9330 0.000 0.000 7085 7088 -8.077 0.000 0.8203 0.000 0.000 7085 7095 -22.176 0.000 0.7746 0.000 0.000 7086 7116 -58.042 0.000 0.9765 0.000 0.000 7086 7094 -13.987 0.000 0.9140 0.000 0.000 7086 7125 -72.028 0.000 0.8188 0.000 0.000 7086 7110 -40.038 0.000 0.7690 0.000 0.000 7088 7095 -14.099 0.000 0.7897 0.000 0.000 7088 7108 -35.949 0.000 0.7339 0.000 0.000 7092 7094 -2.016 0.000 0.9505 0.000 0.000 7094 7116 -44.055 0.000 0.7839 0.000 0.000 7094 7125 -58.041 0.000 0.7682 0.000 0.000 7095 7108 -21.850 0.000 0.7474 0.000 0.000 7099 7151 -154.109 0.000 0.7295 0.000 0.000 7110 7135 -58.042 0.000 0.8470 0.000 0.000 7110 7116 -18.004 0.000 0.7816 0.000 0.000 7116 7143 -58.049 0.000 0.8771 0.000 0.000 7116 7144 -72.028 0.000 0.8635 0.000 0.000 7116 7151 -116.089 0.000 0.7034 0.000 0.000 7125 7144 -58.042 0.000 0.9187 0.000 0.000 7125 7153 -116.084 0.000 0.9002 0.000 0.000 7135 7143 -18.011 0.000 0.7334 0.000 0.000 7144 7153 -58.042 0.000 0.8981 0.000 0.000 7161 7165 -93.050 0.000 0.9035 0.000 0.000 nf_output/HMDB.mgf.tsv0000644000000000017500000000000115006473613012724 0ustar root nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv0000644000000000017500000000000115006473625020643 0ustar root nf_output/BMDMS-NP.mgf.tsv0000644000000000017500000000000115006473625013372 0ustar root nf_output/RESPECT.mgf.tsv0000644000000000017500000000000115006473531013316 0ustar root nf_output/PSU-MSMLS.mgf.tsv0000644000000000017500000000000115006473466013560 0ustar root nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv0000644000000000017500000000000115006473613015552 0ustar root nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv0000644000000000017500000000000115006473500015176 0ustar root nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000017500000000000115006473613015613 0ustar root nf_output/MCE-DRUG.mgf.tsv0000644000000000017500000000000115006473531013354 0ustar root nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000017500000000000115006473524014764 0ustar root nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000017500000000000115006473531016205 0ustar root nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000017500000000000115006473637014105 0ustar root nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000017500000000000115006473632016236 0ustar root nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv0000644000000000017500000000000115006473606015311 0ustar root nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000017500000000000115006473620016603 0ustar root nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000017500000000000115006473632021266 0ustar root nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv0000644000000000017500000000000115006473613014734 0ustar root nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv0000644000000000017500000000000115006473454017432 0ustar root nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv0000644000000000017500000000000115006473500016165 0ustar root nf_output/library/0000755000000000017500000000000015006474337012365 5ustar rootnf_output/library/merged_results_with_gnps.tsv0000644000000000017500000043035315006474337020241 0ustar rootSpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00011906496 225 specs_ms.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0.994034 4993.67 0 222.18 10 0.0460052 207.017 1 temp/specs_ms.mgf225 1 Asperlactone ESI Orbitrap Isolated Daniel Petras """Giovanni Andrea Vitale, Christian Geibel""" M+Na 207.063 184.074 1 N/A N/A CC1C(O1)C2=CC(OC2=O)C(C)O InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3 N/A 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 207.063 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H12O4 VMLNPJDEXLLCQG-UHFFFAOYSA-N VMLNPJDEXLLCQG Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906496 CCMSLIB00012728771 1219 specs_ms.mgf ECRFS_DB.mgf 0.992566 4996.7 0 3.59496 8 0.00100708 280.136 1 temp/specs_ms.mgf1219 1 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 280.137 279.129 1 71868-10-5 N/A CC(C)(C(=O)c1ccc(SC)cc1)N1CCOCC1 LWRBVKNFOYUCNP-UHFFFAOYSA-N N/A 1 Positive ECRFS_DB 280.137 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO2S LWRBVKNFOYUCNP-UHFFFAOYSA-N LWRBVKNFOYUCNP Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728771 CCMSLIB00003135871 149 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.987318 6976.96 0 0.0 7 0.0 192.138 1 temp/specs_ms.mgf149 1 Spectral Match to Diethyltoluamide from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 192.138 0.0 1 134623 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135871 CCMSLIB00003136367 983 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.98244 6942.63 0 0.0 7 0.0 267.172 1 temp/specs_ms.mgf983 1 Spectral Match to Tributyl phosphate from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 267.172 266.165 1 126738 N/A CCCCOP(=O)(OCCCC)OCCCC InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 N/A 3 Positive GNPS-NIST14-MATCHES 267.172 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H27O4P STCOOQWBFONSKY-UHFFFAOYSA-N STCOOQWBFONSKY Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136367 CCMSLIB00003139498 1312 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.98029 6765.68 0 17.4969 11 0.00497437 284.295 1 temp/specs_ms.mgf1312 1 Spectral Match to Octadecanamide from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 284.3 0.0 1 124265 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 284.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139498 CCMSLIB00003137749 687 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.968769 254690.0 0 4.04612 7 0.000991821 245.128 1 temp/specs_ms.mgf687 1 Spectral Match to Phe-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 245.129 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 245.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137749 CCMSLIB00012341266 1618 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.966899 2997.43 0 0.0 6 0.0 296.135 1 temp/specs_ms.mgf1618 1 N6,N6-Dimethyladenosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 296.135 295.128 1 N/A N/A CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 WVGPGNPCZPYCLK-WOUKDFQISA-N 1 Positive MSNLIB-POSITIVE 296.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17N5O4 WVGPGNPCZPYCLK-WOUKDFQISA-N WVGPGNPCZPYCLK N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341266 CCMSLIB00013331242 4475 specs_ms.mgf CMMC-LIBRARY.mgf 0.963554 4992.34 0 2.59386 6 0.00100708 388.254 1 temp/specs_ms.mgf4475 1 LKQ (known structural isomers: 7; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H]+ 388.255 387.248 1 N/A N/A CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H33N5O5/c1-10(2)9-11(19)15(24)21-12(5-3-4-8-18)16(25)22-13(17(26)27)6-7-14(20)23/h10-13H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-/m0/s1 InChI=1S/C17H33N5O5/c1-10(2)9-11(19)15(24)21-12(5-3-4-8-18)16(25)22-13(17(26)27)6-7-14(20)23/h10-13H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-/m0/s1 [M+H]+ 1 Positive CMMC-LIBRARY 388.255 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N5O5 ZGUMORRUBUCXEH-AVGNSLFASA-N ZGUMORRUBUCXEH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013331242 CCMSLIB00012254879 460 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.960859 64095.0 0 420.724 9 0.0960083 228.294 1 temp/specs_ms.mgf460 1 Vitamin E acetate LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+2H]+2 228.198 472.392 1 N/A N/A CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C """InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1""" ZAKOWWREFLAJOT-CEFNRUSXSA-N 1 Positive PRIVATE-LIB 228.198 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52O3 ZAKOWWREFLAJOT-UHFFFAOYSA-N ZAKOWWREFLAJOT Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254879 CCMSLIB00003140084 531 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.956991 3000.0 0 0.0 8 0.0 233.149 1 temp/specs_ms.mgf531 1 Spectral Match to Thr-Leu from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H 233.149 232.142 1 50299122 N/A C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 233.149 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20N2O4 BQBCIBCLXBKYHW-CSMHCCOUSA-N BQBCIBCLXBKYHW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140084 CCMSLIB00003140055 2605 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.948264 2905.22 0 0.0 6 0.0 318.181 1 temp/specs_ms.mgf2605 1 Spectral Match to Leu-Trp from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 318.181 317.174 1 5156229 N/A CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 318.181 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H23N3O3 BQVUABVGYYSDCJ-ZFWWWQNUSA-N BQVUABVGYYSDCJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140055 CCMSLIB00005435823 6853 specs_ms.mgf GNPS-LIBRARY.mgf 0.948082 4963.4 0 3.20626 18 0.00201416 628.194 1 temp/specs_ms.mgf6853 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005765668 313 specs_ms.mgf MASSBANK.mgf 0.946456 3000.0 0 0.0 8 0.0 220.118 1 temp/specs_ms.mgf313 1 Massbank:LU087003 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 N/A CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 N/A 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765668 CCMSLIB00012247493 6535 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.944473 4906.78 0 7.26908 14 0.00402832 554.176 1 temp/specs_ms.mgf6535 1 Sincalide LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+2H]+2 554.172 1142.35 1 N/A N/A CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O """InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1""" IZTQOLKUZKXIRV-YRVFCXMDSA-N 1 Positive PRIVATE-LIB 554.172 UPDATE-SINGLE-ANNOTATED-GOLD Gold C49H62N10O16S3 IZTQOLKUZKXIRV-UHFFFAOYSA-N IZTQOLKUZKXIRV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Linear peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247493 CCMSLIB00012266918 17 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.942211 163677.0 0 0.0 6 0.0 163.098 1 temp/specs_ms.mgf17 1 Mebicar LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+H]+ 163.098 198.112 1 N/A N/A CN1C(=O)N(C)C2C1N(C)C(=O)N2C """InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3""" XIUUSFJTJXFNGH-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 163.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H14N4O2 XIUUSFJTJXFNGH-UHFFFAOYSA-N XIUUSFJTJXFNGH Organoheterocyclic compounds Azolidines Imidazolidines Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266918 CCMSLIB00003136629 2201 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.941886 2912.5 0 0.0 11 306.076 307.083 2 temp/specs_ms.mgf2201 1 Spectral Match to Glutathione, oxidized from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+2H 307.083 612.152 1 27025418 N/A C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 307.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H32N6O12S2 YPZRWBKMTBYPTK-BJDJZHNGSA-N YPZRWBKMTBYPTK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136629 CCMSLIB00003138415 6248 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.941859 9960.91 0 977.545 6 0.492004 503.798 1 temp/specs_ms.mgf6248 1 Spectral Match to Undecaethylene glycol from NIST14 ESI QQQ Isolated Data from James McKerrow Data deposited by daniel M+H 503.306 502.299 1 6809707 N/A C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2 N/A 3 Positive GNPS-NIST14-MATCHES 503.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H46O12 PSVXZQVXSXSQRO-UHFFFAOYSA-N PSVXZQVXSXSQRO Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138415 CCMSLIB00003137687 55 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.941506 6764.98 0 158.045 7 0.0279999 177.136 1 temp/specs_ms.mgf55 1 Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14 ESI Q-TOF Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 177.164 0.0 1 31499726 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 177.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137687 CCMSLIB00003134614 1287 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.941098 17676.9 0 1744.57 7 0.494019 283.669 1 temp/specs_ms.mgf1287 1 Spectral Match to Hexaethylene glycol from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 283.175 282.168 1 2615158 N/A C(COCCOCCOCCOCCOCCO)O InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2 N/A 3 Positive GNPS-NIST14-MATCHES 283.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H26O7 IIRDTKBZINWQAW-UHFFFAOYSA-N IIRDTKBZINWQAW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134614 CCMSLIB00003136708 3181 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.94098 18280.5 0 200.96 8 0.0679932 338.41 1 temp/specs_ms.mgf3181 1 Spectral Match to 13-Docosenamide, (Z)- from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 338.342 0.0 1 112845 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 338.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136708 CCMSLIB00013032566 592 specs_ms.mgf CMMC-LIBRARY.mgf 0.938164 16667.2 0 945.009 6 0.225998 239.375 1 temp/specs_ms.mgf592 1 Glutamine-Lysine (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-2H2O]+ 239.149 274.164 1 N/A N/A NCCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O InChI=1S/C11H22N4O4/c12-6-2-1-3-8(11(18)19)15-10(17)7(13)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1 InChI=1S/C11H22N4O4/c12-6-2-1-3-8(11(18)19)15-10(17)7(13)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1 [M+H-2H2O]+ 1 Positive CMMC-LIBRARY 239.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N4O4 CLSDNFWKGFJIBZ-YUMQZZPRSA-N CLSDNFWKGFJIBZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013032566 CCMSLIB00003135956 243 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.937662 22938.6 0 9.55543 8 0.0019989 209.188 1 temp/specs_ms.mgf243 1 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 209.19 0.0 1 126863 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 209.19 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135956 CCMSLIB00005766726 2103 specs_ms.mgf MASSBANK.mgf 0.937325 12540.0 0 0.0 7 0.0 302.305 1 temp/specs_ms.mgf2103 1 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 N/A CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 N/A 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766726 CCMSLIB00005760641 4733 specs_ms.mgf MASSBANK.mgf 0.937047 4862.94 0 2.52242 10 0.00100708 399.25 1 temp/specs_ms.mgf4733 1 Massbank:LU061002 Tris(2-butoxyethyl) phosphate ESI Hybrid FT Isolated Massbank Massbank M+H 399.251 0.0 1 78-51-3 N/A CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 N/A 3 Positive MASSBANK 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760641 CCMSLIB00000842030 1158 specs_ms.mgf MASSBANKEU.mgf 0.936054 1985.4 0 0.0 8 0.0 277.128 1 temp/specs_ms.mgf1158 1 MassbankEU:SM878101 Triethylcitrate|triethyl 2-hydroxypropane-1,2,3-tricarboxylate ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 277.128 0.0 1 77-93-0 N/A CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC 1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 N/A 3 Positive MASSBANKEU 277.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H20O7 DOOTYTYQINUNNV-UHFFFAOYSA-N DOOTYTYQINUNNV Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842030 CCMSLIB00012475013 679 specs_ms.mgf GNPS-LIBRARY.mgf 0.935136 4946.59 0 4.14285 7 0.00100708 243.088 1 temp/specs_ms.mgf679 1 lumichrome LC-ESI Orbitrap Commercial Prof. Georg Pohnert Ruchicka M+H 243.089 0.0 1 3 Positive GNPS-LIBRARY 243.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012475013 CCMSLIB00003136196 143 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.932883 41268.3 0 26.0991 7 0.00498962 191.175 1 temp/specs_ms.mgf143 1 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-2H2O 191.18 0.0 1 126863 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 191.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136196 CCMSLIB00003137749 681 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.930527 88794.1 0 16.309 9 0.0039978 245.125 1 temp/specs_ms.mgf681 1 Spectral Match to Phe-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 245.129 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 245.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137749 CCMSLIB00005761025 1100 specs_ms.mgf MASSBANK.mgf 0.929581 89688.0 0 0.0 8 0.0 274.274 1 temp/specs_ms.mgf1100 1 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 N/A CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 N/A 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761025 CCMSLIB00004710909 2004 specs_ms.mgf MONA.mgf 0.92707 7756.39 0 3751.45 6 1.12198 300.201 1 temp/specs_ms.mgf2004 1 cyclo(tyrosyl-prolyl) N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF019846 [M+K]+ 299.079 0.0 1 N/A N/A O=C1C(Cc2ccc(O)cc2)N=C(O)C2CCCN12 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) N/A 3 positive MONA 299.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H16N2O3 LSGOTAXPWMCUCK-UHFFFAOYSA-N LSGOTAXPWMCUCK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004710909 CCMSLIB00003137982 1215 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.924999 3846.23 0 3.49809 6 0.000976562 279.171 1 temp/specs_ms.mgf1215 1 Spectral Match to Leu-Phe from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 279.17 278.163 1 N/A N/A CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 279.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22N2O3 KFKWRHQBZQICHA-STQMWFEESA-N KFKWRHQBZQICHA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137982 CCMSLIB00003139920 1201 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.924883 5759.42 0 3.60789 6 0.00100708 279.134 1 temp/specs_ms.mgf1201 1 Spectral Match to Tyr-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.133 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 279.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139920 CCMSLIB00000854835 698 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.92378 4897.48 0 12.1616 6 0.00300598 247.166 1 temp/specs_ms.mgf698 1 NCGC00385962-01_C16H24O3_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 247.169 264.173 1 n/a n/a CC1C\C=C\C=C/CCCCC(O)C\C=C\C(=O)O1 InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3/b3-2-,7-5+,13-9+ N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 247.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H24O3 IKJZVOVTPXBUBG-QVWJMUBJSA-N IKJZVOVTPXBUBG N/A N/A N/A Macrolides Polyene macrolides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000854835 CCMSLIB00004715780 2136 specs_ms.mgf MONA.mgf 0.923617 11458.7 0 2625.35 6 0.800995 304.299 1 temp/specs_ms.mgf2136 1 methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF024717 [M+Na]+ 305.1 0.0 1 N/A N/A COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O InChI=1S/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3 N/A 3 positive MONA 305.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H18O6 YCKKAXDZPAQYOF-UHFFFAOYSA-N YCKKAXDZPAQYOF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004715780 CCMSLIB00003137155 258 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.922479 2000.0 0 4621.18 7 0.985001 212.164 1 temp/specs_ms.mgf258 1 Spectral Match to Dodecanedioic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 213.149 0.0 1 693232 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 213.149 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137155 CCMSLIB00012269166 580 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.919704 2971.09 0 4.16558 11 0.000991821 238.098 1 temp/specs_ms.mgf580 1 Radafaxine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 238.099 255.103 1 N/A N/A CC1NC(C)(C)COC1(O)c1cc(Cl)ccc1 """InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1""" RCOBKSKAZMVBHT-TVQRCGJNSA-N 1 Positive PRIVATE-LIB 238.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18ClNO2 RCOBKSKAZMVBHT-UHFFFAOYSA-N RCOBKSKAZMVBHT Organoheterocyclic compounds Oxazinanes Morpholines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269166 CCMSLIB00003137434 577 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.917609 12865.6 0 0.0 10 0.0 237.221 1 temp/specs_ms.mgf577 1 Spectral Match to cis-9-Hexadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 237.221 254.225 1 373499 N/A CCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- N/A 3 Positive GNPS-NIST14-MATCHES 237.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N SECPZKHBENQXJG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137434 CCMSLIB00003135294 39 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.917135 2895.03 0 5750.95 6 0.983994 170.117 1 temp/specs_ms.mgf39 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1 123999 N/A C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) N/A 3 Positive GNPS-NIST14-MATCHES 171.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135294 CCMSLIB00004696703 2133 specs_ms.mgf MONA.mgf 0.915885 95124.1 0 3906.18 6 1.18402 304.299 1 temp/specs_ms.mgf2133 1 DAH-3-Keto-4-en N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005640 [M+K]+ 303.115 0.0 1 N/A N/A O=C(/C=C/CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+ N/A 3 positive MONA 303.115 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H20O UDNMYDZHPMNIEQ-RIYZIHGNSA-N UDNMYDZHPMNIEQ Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696703 CCMSLIB00000566496 751 specs_ms.mgf MONA.mgf 0.915655 10366.3 0 19.9259 9 0.00500488 251.17 1 temp/specs_ms.mgf751 1 MoNA:765095 Lidocaine-N-Oxide LC-ESI qTof Isolated MoNA MoNA M+H 251.175 250.168 1 N/A N/A CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-] InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) N/A 3 Positive MONA 251.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A YDVXPJXUHRROBA-UHFFFAOYSA-N YDVXPJXUHRROBA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000566496 CCMSLIB00004699027 2535 specs_ms.mgf MONA.mgf 0.912498 5442.74 0 15.8787 10 0.00500488 315.19 1 temp/specs_ms.mgf2535 1 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF007964 [M+H]+ 315.195 0.0 1 N/A N/A CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23) N/A 3 positive MONA 315.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O3 MSWJSDLNPCSSNW-UHFFFAOYSA-N MSWJSDLNPCSSNW Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Podocarpane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004699027 CCMSLIB00005722953 3607 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.911966 5840.16 0 2.83561 6 0.00100708 355.154 1 temp/specs_ms.mgf3607 1 NCGC00180304-03!(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 355.155 354.147 1 N/A N/A COC1=C(C(=O)\\C=C\\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 355.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H22O5 ORXQGKIUCDPEAJ-YRNVUSSQSA-N ORXQGKIUCDPEAJ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005722953 CCMSLIB00012438264 2561 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.910933 2000.0 0 457.008 6 0.144012 315.264 1 temp/specs_ms.mgf2561 1 11,12-DIMETHOXYDIHYDROKAWAIN ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 315.12 292.131 1 N/A N/A COC1=CC(=O)OC(CCc2cc(OC)c(OC)cc2)C1 InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3 HEURTYMJWQPWNN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 315.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20O5 HEURTYMJWQPWNN-UHFFFAOYSA-N HEURTYMJWQPWNN N/A N/A N/A Styrylpyrones Kavalactones and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012438264 CCMSLIB00003135822 4980 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.910684 22317.2 0 50.5621 8 0.0209961 415.233 1 temp/specs_ms.mgf4980 1 Spectral Match to Nonaethylene glycol from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 415.254 414.246 1 3386183 N/A C(COCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 N/A 3 Positive GNPS-NIST14-MATCHES 415.254 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H38O10 YZUUTMGDONTGTN-UHFFFAOYSA-N YZUUTMGDONTGTN Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135822 CCMSLIB00000842061 2821 specs_ms.mgf MASSBANKEU.mgf 0.910466 12919.0 0 2703.31 6 0.884003 327.892 1 temp/specs_ms.mgf2821 1 MassbankEU:SM881002 Tris(1-chloro-2-propyl)phosphate|Tris(1-chloropropan-2-yl) phosphate ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 327.008 0.0 1 98112-32-4 N/A CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl 1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 N/A 3 Positive MASSBANKEU 327.008 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H18Cl3O4P KVMPUXDNESXNOH-UHFFFAOYSA-N KVMPUXDNESXNOH Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842061 CCMSLIB00004721177 1429 specs_ms.mgf MONA.mgf 0.901879 11513.1 0 541.46 7 0.156006 288.277 1 temp/specs_ms.mgf1429 1 ANISOMYCIN N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027596 [M+Na]+ 288.121 0.0 1 N/A N/A COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1 InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1 N/A 3 positive MONA 288.121 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19NO4 YKJYKKNCCRKFSL-BFHYXJOUSA-N YKJYKKNCCRKFSL Benzenoids Phenol ethers Anisoles Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721177 CCMSLIB00005760659 4793 specs_ms.mgf MASSBANK.mgf 0.896902 4822.08 0 2.49751 6 0.00100708 403.232 1 temp/specs_ms.mgf4793 1 Massbank:LU052302 Acetyl tributyl citrate|tributyl 2-acetyloxypropane-1,2,3-tricarboxylate ESI Hybrid FT Isolated Massbank Massbank M+H 403.233 0.0 1 77-90-7 N/A CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC 1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 N/A 3 Positive MASSBANK 403.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O8 QZCLKYGREBVARF-UHFFFAOYSA-N QZCLKYGREBVARF Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760659 CCMSLIB00012261051 5441 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.896006 58376.2 0 3460.46 6 1.517 439.897 1 temp/specs_ms.mgf5441 1 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1 N/A N/A CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1 Positive PRIVATE-LIB 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY Organic nitrogen compounds Organonitrogen compounds Oximes Monoterpenoids Monocyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261051 CCMSLIB00004719579 509 specs_ms.mgf MONA.mgf 0.89576 28887.8 0 8167.33 6 1.896 230.248 1 temp/specs_ms.mgf509 1 Harmaline N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF026687 [M+NH4]+ 232.144 0.0 1 N/A N/A COc1ccc2c(c1)=NC1=C(C)NCCC=21 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 N/A 3 positive MONA 232.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H14N2O QJOZJXNKVMFAET-UHFFFAOYSA-N QJOZJXNKVMFAET N/A N/A N/A Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719579 CCMSLIB00003137583 302 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.892132 17892.1 0 8056.12 7 1.76599 217.445 1 temp/specs_ms.mgf302 1 Spectral Match to Palmitoleoyl ethanolamide from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 219.2 219.211 0.0 1 94421677 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 219.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137583 CCMSLIB00000565804 67 specs_ms.mgf MONA.mgf 0.891959 50469.9 0 10355.2 6 1.895 181.105 1 temp/specs_ms.mgf67 1 MoNA:2248403 NIN LC-ESI-QQ LC-ESI-QQ isolated MoNA MoNA [M-H]- 183.0 0.0 1 N/A N/A O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H N/A 3 MONA 183.0 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A UFBJCMHMOXMLKC-UHFFFAOYSA-N UFBJCMHMOXMLKC Benzenoids Phenols Nitrophenols N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565804 CCMSLIB00012438692 4123 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.889417 4990.63 0 679.066 7 0.251984 371.326 1 temp/specs_ms.mgf4123 1 SCHEMBL847278 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 371.074 348.085 1 N/A N/A COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC InChI=1S/C17H16O8/c1-8-4-11(19)14(17(22)24-3)12(5-8)25-15-10(16(20)21)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21) AVVJEAPNVWBPQC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 371.074 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H16O8 AVVJEAPNVWBPQC-UHFFFAOYSA-N AVVJEAPNVWBPQC Benzenoids Benzene and substituted derivatives Diphenylethers Diphenyl ethers (DPEs) Fungal DPEs Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012438692 CCMSLIB00005739084 253 specs_ms.mgf MASSBANK.mgf 0.888792 182596.0 0 0.0 8 0.0 211.144 1 temp/specs_ms.mgf253 1 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1 N/A N/A O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) N/A 3 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739084 CCMSLIB00011427902 4088 specs_ms.mgf LEAFBOT.mgf 0.886654 136740.0 0 2.71377 8 0.00100708 371.101 1 temp/specs_ms.mgf4088 1 CAMPTOTHECIN ESI Orbitrap Commercial Cech Vicky Anderson M+Na 371.1 348.111 1 2114454 N/A CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O """InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3""" N/A 1 Positive LEAFBOT 371.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H16N2O4 VSJKWCGYPAHWDS-UHFFFAOYSA-N VSJKWCGYPAHWDS N/A N/A N/A Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011427902 CCMSLIB00003138780 495 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.884135 18654.4 0 414.572 6 0.0950012 229.25 1 temp/specs_ms.mgf495 1 Spectral Match to Ile-Pro from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.155 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 229.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138780 CCMSLIB00010103121 76 specs_ms.mgf BERKELEY-LAB.mgf 0.880886 3978.49 0 0.0 6 0.0 182.081 1 temp/specs_ms.mgf76 1 L-tyrosine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 182.081 0.0 1 N/A N/A N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" N/A 3 Positive BERKELEY-LAB 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103121 CCMSLIB00013641099 5104 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.880793 28610.6 0 1232.74 10 0.52301 423.744 1 temp/specs_ms.mgf5104 1 3-hydroxyhexadecanoyl glutamic acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 424.267 401.278 1 N/A N/A CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1""" """InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1 [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 424.267 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO6 AQACJCDWHULJHK-ZVAWYAOSSA-N AQACJCDWHULJHK N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641099 CCMSLIB00005739084 251 specs_ms.mgf MASSBANK.mgf 0.880043 88035.1 0 4.69737 7 0.000991821 211.143 1 temp/specs_ms.mgf251 1 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1 N/A N/A O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) N/A 3 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739084 CCMSLIB00012474559 4116 specs_ms.mgf GNPS-LIBRARY.mgf 0.879213 3882.2 0 2041.86 7 371.737 371.986 2 temp/specs_ms.mgf4116 1 21345_1 LC-ESI Orbitrap Lysate 1 1 M+H 371.228 0.0 1 3 Positive GNPS-LIBRARY 371.228 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012474559 CCMSLIB00013225174 4837 specs_ms.mgf CMMC-LIBRARY.mgf 0.878967 3899.14 0 2.485 7 0.00100708 405.263 1 temp/specs_ms.mgf4837 1 GRR (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 405.264 387.234 1 N/A N/A N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1 InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1 [M+NH4]+ 1 Positive CMMC-LIBRARY 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H29N9O4 UPOJUWHGMDJUQZ-IUCAKERBSA-N UPOJUWHGMDJUQZ N/A N/A N/A Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013225174 CCMSLIB00013186753 6014 specs_ms.mgf CMMC-LIBRARY.mgf 0.878646 9671.05 0 2.11435 10 0.00100708 476.306 1 temp/specs_ms.mgf6014 1 RRQ (known structural isomers: 1; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 476.307 458.271 1 N/A N/A N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H34N10O5/c18-9(3-1-7-24-16(20)21)13(29)26-10(4-2-8-25-17(22)23)14(30)27-11(15(31)32)5-6-12(19)28/h9-11H,1-8,18H2,(H2,19,28)(H,26,29)(H,27,30)(H,31,32)(H4,20,21,24)(H4,22,23,25)/t9-,10-,11-/m0/s1 InChI=1S/C17H34N10O5/c18-9(3-1-7-24-16(20)21)13(29)26-10(4-2-8-25-17(22)23)14(30)27-11(15(31)32)5-6-12(19)28/h9-11H,1-8,18H2,(H2,19,28)(H,26,29)(H,27,30)(H,31,32)(H4,20,21,24)(H4,22,23,25)/t9-,10-,11-/m0/s1 [M+NH4]+ 1 Positive CMMC-LIBRARY 476.307 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H34N10O5 MUXONAMCEUBVGA-DCAQKATOSA-N MUXONAMCEUBVGA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013186753 CCMSLIB00004698561 6805 specs_ms.mgf MONA.mgf 0.878284 4993.85 0 1715.66 7 1.04199 608.385 1 temp/specs_ms.mgf6805 1 dehydroxynocardamine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF007498 [M+Na]+ 607.343 0.0 1 N/A N/A O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O InChI=1S/C27H48N6O8/c34-22-10-11-23(35)29-18-6-2-8-20-32(40)27(39)15-13-25(37)31-19-7-3-9-21-33(41)26(38)14-12-24(36)30-17-5-1-4-16-28-22/h40-41H,1-21H2,(H,28,34)(H,29,35)(H,30,36)(H,31,37) N/A 3 positive MONA 607.343 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H48N6O8 ABHHIGWFFMCQOC-UHFFFAOYSA-N ABHHIGWFFMCQOC N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004698561 CCMSLIB00003139542 127 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.877981 2910.9 0 5203.23 6 0.983994 188.128 1 temp/specs_ms.mgf127 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1 123999 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00005727734 4788 specs_ms.mgf MASSBANK.mgf 0.877757 1977.54 0 7.49314 6 0.00302124 403.204 1 temp/specs_ms.mgf4788 1 Massbank:AC000717 Aurantiamide|N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide ESI Hybrid FT Isolated Massbank Massbank M+H 403.201 0.0 1 58115-31-4 N/A C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 N/A 3 Positive MASSBANK 403.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H26N2O3 KSVKECXWDNCRTM-GOTSBHOMSA-N KSVKECXWDNCRTM N/A N/A N/A Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005727734 CCMSLIB00012254917 6784 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.877715 9707.58 0 78.2674 6 0.0469971 600.515 1 temp/specs_ms.mgf6784 1 Polidocanol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 600.468 582.434 1 N/A N/A CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO """InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3""" ONJQDTZCDSESIW-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 600.468 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H62O10 ONJQDTZCDSESIW-UHFFFAOYSA-N ONJQDTZCDSESIW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254917 CCMSLIB00005435824 7080 specs_ms.mgf GNPS-LIBRARY.mgf 0.876756 2860.12 0 2.59478 13 0.00201416 776.232 1 temp/specs_ms.mgf7080 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00011436664 5833 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.874944 40584.1 0 55.5111 6 0.026001 468.366 1 temp/specs_ms.mgf5833 1 histamine-C23:1 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 468.392 445.403 1 N/A N/A O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC InChI=1S/C28H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(32)31-24-23-27-29-25-26-30-27/h9-10,25-26H,2-8,11-24H2,1H3,(H,29,30)(H,31,32) N/A 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 468.392 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H51N3O WCSXCXROJTUZIG-UHFFFAOYSA-N WCSXCXROJTUZIG Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436664 CCMSLIB00004696491 7005 specs_ms.mgf MONA.mgf 0.873838 4876.1 0 1609.39 13 1.13196 702.213 1 temp/specs_ms.mgf7005 1 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005428 [M+K]+ 703.345 0.0 1 N/A N/A COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43) N/A 3 positive MONA 703.345 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C36H56O11 SFZVDNKTWPZIJG-UHFFFAOYSA-N SFZVDNKTWPZIJG Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696491 CCMSLIB00012261049 5407 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.87314 141275.0 0 2.29728 7 0.00100708 438.381 1 temp/specs_ms.mgf5407 1 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1 N/A N/A CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1 Positive PRIVATE-LIB 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY N/A N/A N/A Monoterpenoids Monocyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261049 CCMSLIB00005761539 1338 specs_ms.mgf MASSBANK.mgf 0.872878 9537.3 0 0.0 7 0.0 285.29 1 temp/specs_ms.mgf1338 1 Massbank:LU071403 N-[3-(Dimethylamino)propyl]dodecanamide ESI Hybrid FT Isolated Massbank Massbank M+H 285.29 0.0 1 3179-80-4 N/A CCCCCCCCCCCC(=O)NCCCN(C)C 1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20) N/A 3 Positive MASSBANK 285.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H36N2O TWMFGCHRALXDAR-UHFFFAOYSA-N TWMFGCHRALXDAR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761539 CCMSLIB00012248163 4753 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.872146 3879.18 0 0.0 6 0.0 400.306 1 temp/specs_ms.mgf4753 1 misoprostol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 400.306 382.272 1 N/A N/A CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC """InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1""" OJLOPKGSLYJEMD-URPKTTJQSA-N 1 Positive PRIVATE-LIB 400.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H38O5 OJLOPKGSLYJEMD-UHFFFAOYSA-N OJLOPKGSLYJEMD Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Isoprostanes|Prostaglandins Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012248163 CCMSLIB00013641101 5656 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.870525 91839.6 0 4295.83 8 1.94299 454.241 1 temp/specs_ms.mgf5656 1 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 452.298 429.309 1 N/A N/A CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1""" """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1 [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 452.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H43NO6 CRXUTEURYZVWIY-ANYOKISRSA-N CRXUTEURYZVWIY N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641101 CCMSLIB00004693378 3556 specs_ms.mgf MONA.mgf 0.870037 5182.02 0 3182.92 8 1.11801 352.371 1 temp/specs_ms.mgf3556 1 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002315 [M+H]+ 351.253 0.0 1 N/A N/A CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m1/s1 N/A 3 positive MONA 351.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H34O4 AIULWNKTYPZYAN-GOSISDBHSA-N AIULWNKTYPZYAN Benzenoids Phenols Methoxyphenols Aromatic polyketides Catechols with side chains Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693378 CCMSLIB00003135017 979 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.867172 2880.0 0 3.76994 6 0.00100708 267.133 1 temp/specs_ms.mgf979 1 Spectral Match to Thr-Phe from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 267.134 266.127 1 16875277 N/A C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 267.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18N2O4 IQHUITKNHOKGFC-MIMYLULJSA-N IQHUITKNHOKGFC N/A N/A N/A Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135017 CCMSLIB00006124114 2560 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.866861 4882.55 0 0.0 11 0.0 315.253 1 temp/specs_ms.mgf2560 1 VS1150000 - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 315.253 0.0 1 N/A CCCCOC(=O)CCCCCCCCC(=O)OCCCC InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 315.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O4 PYGXAGIECVVIOZ-UHFFFAOYSA-N PYGXAGIECVVIOZ N/A N/A N/A Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124114 CCMSLIB00004701794 5552 specs_ms.mgf MONA.mgf 0.865348 18412.1 0 4441.96 9 1.98602 445.119 1 temp/specs_ms.mgf5552 1 (1S,3R,6R,7S,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0ą,ąą.0ł,?.0?,ąą.0ął,ą?]nonadecane-5,15,18-trione N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010731 [M+K]+ 447.105 0.0 1 N/A N/A C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@]21O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20+/m1/s1 N/A 3 positive MONA 447.105 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24O9 FPUXKXIZEIDQKW-ARBRPXJKSA-N FPUXKXIZEIDQKW N/A N/A N/A Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004701794 CCMSLIB00004692121 6456 specs_ms.mgf MONA.mgf 0.864987 2946.33 0 2461.49 12 1.31702 536.365 1 temp/specs_ms.mgf6456 1 3,4-di-O-galloylquinic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001058 [M+K]+ 535.048 0.0 1 N/A N/A O=C(O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 N/A 3 positive MONA 535.048 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O14 SKUCQDOSGKINGP-YQMRLJPGSA-N SKUCQDOSGKINGP Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Gallotannins|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692121 CCMSLIB00003138344 5228 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.861642 1860.37 0 7.01718 7 0.00299072 426.203 1 temp/specs_ms.mgf5228 1 Spectral Match to Tyr-Pro-Phe from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+H 426.2 0.0 1 72122599 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 426.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138344 CCMSLIB00013576178 319 specs_ms.mgf CMMC-FOOD-BIOMARKERS.mgf 0.861309 2913.27 0 0.0 6 0.0 221.153 1 temp/specs_ms.mgf319 1 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 221.153 198.162 1 N/A N/A CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 221.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N QRPLZGZHJABGRS Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576178 CCMSLIB00003138996 5190 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.857065 14752.2 0 884.069 6 0.376007 424.938 1 temp/specs_ms.mgf5190 1 Spectral Match to Heptapropylene glycol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 425.314 424.304 1 50974771 N/A CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3 N/A 3 Positive GNPS-NIST14-MATCHES 425.314 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44O8 OWRNLGZKEZSHGO-UHFFFAOYSA-N OWRNLGZKEZSHGO Organic oxygen compounds Organooxygen compounds Alcohols and polyols Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138996 CCMSLIB00012766668 2906 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.856937 7403.42 0 466.481 7 0.154022 330.333 1 temp/specs_ms.mgf2906 1 Z1517722710 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+Na]+ 330.179 307.19 1 N/A N/A COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 InChI=1S/C16H25N3O3/c1-16(2,10-21-3)15(20)19-8-4-5-12(9-19)13-17-14(22-18-13)11-6-7-11/h11-12H,4-10H2,1-3H3 MPZBFDVMBBZVTD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 330.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H25N3O3 MPZBFDVMBBZVTD-UHFFFAOYSA-N MPZBFDVMBBZVTD Organoheterocyclic compounds Piperidines N-acylpiperidines Pseudoalkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012766668 CCMSLIB00005763436 2823 specs_ms.mgf MASSBANK.mgf 0.856735 1951.97 0 0.0 9 0.0 327.078 1 temp/specs_ms.mgf2823 1 Massbank:LU049103 Triphenyl phosphate ESI Hybrid FT Isolated Massbank Massbank M+H 327.078 0.0 1 115-86-6 N/A O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H N/A 3 Positive MASSBANK 327.078 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H15O4P XZZNDPSIHUTMOC-UHFFFAOYSA-N XZZNDPSIHUTMOC Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763436 CCMSLIB00003135681 3987 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.856252 22695.0 0 296.809 7 0.109009 367.16 1 temp/specs_ms.mgf3987 1 Spectral Match to Hexapropylene glycol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 367.269 0.0 1 74388924 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 367.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135681 CCMSLIB00012902604 6902 specs_ms.mgf CMMC-LIBRARY.mgf 0.856131 11547.3 0 141.201 6 0.0910034 644.404 1 temp/specs_ms.mgf6902 1 hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 644.495 626.455 1 N/A N/A C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12 InChI=1S/C39H62O6/c1-6-8-10-11-12-14-16-36(42)44-28-21-23-39(5)32-22-24-38(4)30(27(3)17-20-35(40)41)18-19-31(38)29(32)26-34(33(39)25-28)45-37(43)15-13-9-7-2/h2,27-34H,6,8-26H2,1,3-5H3,(H,40,41)/t27-,28-,29+,30-,31+,32+,33+,34+,38-,39-/m1/s1 InChI=1S/C39H62O6/c1-6-8-10-11-12-14-16-36(42)44-28-21-23-39(5)32-22-24-38(4)30(27(3)17-20-35(40)41)18-19-31(38)29(32)26-34(33(39)25-28)45-37(43)15-13-9-7-2/h2,27-34H,6,8-26H2,1,3-5H3,(H,40,41)/t27-,28-,29+,30-,31+,32+,33+,34+,38-,39-/m1/s1 [M+NH4]+ 1 Positive CMMC-LIBRARY 644.495 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 SYZNLFRQNPZJCZ-OFNHTICFSA-N SYZNLFRQNPZJCZ N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012902604 CCMSLIB00012266359 5789 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.855737 4658.97 0 0.0 10 0.0 463.13 1 temp/specs_ms.mgf5789 1 CHEMBL3787155 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+H]+ 463.13 498.144 1 N/A N/A CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2 """InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17-/m0/s1""" FNUIAXIWDUBUGM-UXLLHSPISA-N 1 Positive PRIVATE-LIB 463.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H25F3N2O5S FNUIAXIWDUBUGM-UHFFFAOYSA-N FNUIAXIWDUBUGM N/A N/A N/A Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266359 CCMSLIB00011906249 92 specs_ms.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0.852256 73832.3 0 334.969 6 0.0619965 185.019 1 temp/specs_ms.mgf92 1 Asperlactone ESI Orbitrap Isolated Daniel Petras """Giovanni Andrea Vitale, Christian Geibel""" M+H 185.081 184.074 1 N/A N/A CC1C(O1)C2=CC(OC2=O)C(C)O InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3 N/A 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 185.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H12O4 VMLNPJDEXLLCQG-UHFFFAOYSA-N VMLNPJDEXLLCQG N/A N/A N/A Cyclic polyketides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906249 CCMSLIB00012935086 6928 specs_ms.mgf CMMC-LIBRARY.mgf 0.851609 14629.3 0 1752.43 7 1.15399 659.664 1 temp/specs_ms.mgf6928 1 beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 658.51 675.519 1 N/A N/A CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C39H69N3O6/c1-6-7-8-12-34(45)48-28-17-19-39(5)31-18-20-38(4)29(26(2)13-16-33(44)42-24-10-9-22-41-23-11-21-40)14-15-30(38)35(31)37(47-27(3)43)36(46)32(39)25-28/h26,28-32,35-37,41,46H,6-25,40H2,1-5H3,(H,42,44)/t26-,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m1/s1 InChI=1S/C39H69N3O6/c1-6-7-8-12-34(45)48-28-17-19-39(5)31-18-20-38(4)29(26(2)13-16-33(44)42-24-10-9-22-41-23-11-21-40)14-15-30(38)35(31)37(47-27(3)43)36(46)32(39)25-28/h26,28-32,35-37,41,46H,6-25,40H2,1-5H3,(H,42,44)/t26-,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m1/s1 [M+H-H2O]+ 1 Positive CMMC-LIBRARY 658.51 UPDATE-SINGLE-ANNOTATED-GOLD Gold C39H69N3O6 OIZFGNCFUNNGLV-GWTAAKTASA-N OIZFGNCFUNNGLV N/A N/A N/A Steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012935086 CCMSLIB00005727351 5558 specs_ms.mgf MASSBANK.mgf 0.850077 2000.0 0 0.0 6 0.0 445.212 1 temp/specs_ms.mgf5558 1 Massbank:AC000711 Aurantiamide acetate|Asperglaucide, Lyciumamide|6.N-Benzoylphenylalanylphenylalinol acetate ESI Hybrid FT Isolated Massbank Massbank M+H 445.212 0.0 1 56121-42-7 N/A CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 N/A 3 Positive MASSBANK 445.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H28N2O4 VZPAURMDJZOGHU-SKCDSABHSA-N VZPAURMDJZOGHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005727351 CCMSLIB00003137675 5708 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.845305 16396.7 0 816.495 9 0.375 459.655 1 temp/specs_ms.mgf5708 1 Spectral Match to Decaethylene glycol from NIST14 ESI QQQ Isolated Data from Rob Knight Data deposited by amelnik M+H 459.28 458.273 1 5579668 N/A C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 N/A 3 Positive GNPS-NIST14-MATCHES 459.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H42O11 DTPCFIHYWYONMD-UHFFFAOYSA-N DTPCFIHYWYONMD Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137675 CCMSLIB00012360652 503 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.844215 15430.9 0 208.627 6 0.0480042 230.144 1 temp/specs_ms.mgf503 1 trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 230.096 230.096 1 N/A N/A C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 SSISHJJTAXXQAX-ZETCQYMHSA-O 1 Positive MSNLIB-POSITIVE 230.096 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A SSISHJJTAXXQAX-ZETCQYMHSA-O SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012360652 CCMSLIB00013640918 4247 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.842444 26666.0 0 1448.93 7 0.550995 379.726 1 temp/specs_ms.mgf4247 1 3-hydroxyheptadecanoyl alanine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 380.277 357.288 1 N/A N/A CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O """InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17(2)20(24)25/h17-18,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1""" """InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17(2)20(24)25/h17-18,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1 [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 380.277 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H39NO4 XKJCRSNEFAJDDK-ZENAZSQFSA-N XKJCRSNEFAJDDK N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640918 CCMSLIB00012718090 5022 specs_ms.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.840838 2821.0 0 9.6535 8 0.0039978 414.134 1 temp/specs_ms.mgf5022 1 Candidate Glutathione-C7:3 (delta mass:106.0394) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 414.13 414.13 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 414.13 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012718090 CCMSLIB00003136102 4398 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.840038 2879.94 0 832.293 11 0.319 383.598 1 temp/specs_ms.mgf4398 1 Spectral Match to p-tert-Octylphenol tetraglycol ether from NIST14 ESI QqQ Isolated Data from Wiemann Data deposited by pwiemann M+H 383.279 0.0 1 2315631 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 383.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136102 CCMSLIB00012976323 6940 specs_ms.mgf CMMC-LIBRARY.mgf 0.839606 4915.49 0 1.47194 7 0.000976562 663.453 1 temp/specs_ms.mgf6940 1 isoursocholic-acid_3-methylbut-2-enoyl-chloride_butyryl-chloride_4-aminobutanoic-acid-[Bile-acid] (known structural isomers: 185; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 663.454 645.424 1 N/A N/A CCCC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCCC(=O)O)CC[C@H]3[C@H]12 InChI=1S/C37H59NO8/c1-7-9-33(43)46-29-20-24-19-25(45-34(44)18-22(2)3)15-16-36(24,5)28-21-30(39)37(6)26(12-13-27(37)35(28)29)23(4)11-14-31(40)38-17-8-10-32(41)42/h18,23-30,35,39H,7-17,19-21H2,1-6H3,(H,38,40)(H,41,42)/t23-,24+,25+,26-,27+,28+,29+,30+,35+,36+,37-/m1/s1 InChI=1S/C37H59NO8/c1-7-9-33(43)46-29-20-24-19-25(45-34(44)18-22(2)3)15-16-36(24,5)28-21-30(39)37(6)26(12-13-27(37)35(28)29)23(4)11-14-31(40)38-17-8-10-32(41)42/h18,23-30,35,39H,7-17,19-21H2,1-6H3,(H,38,40)(H,41,42)/t23-,24+,25+,26-,27+,28+,29+,30+,35+,36+,37-/m1/s1 [M+NH4]+ 1 Positive CMMC-LIBRARY 663.454 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H59NO8 DOVXNIAAQWCVEN-GZJWRFAVSA-N DOVXNIAAQWCVEN N/A N/A N/A Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012976323 CCMSLIB00010013031 3851 specs_ms.mgf GNPS-LIBRARY.mgf 0.839411 16604.0 0 1135.0 7 0.410004 360.827 1 temp/specs_ms.mgf3851 1 yanuthone X2 LC-ESI qTof Crude Thomas Ostenfled Larsen Xinhui Wang M+H 361.237 0.0 1 3 Positive GNPS-LIBRARY 361.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013031 CCMSLIB00003136157 792 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.835699 43207.5 0 5081.64 7 1.297 253.935 1 temp/specs_ms.mgf792 1 Spectral Match to Palmitelaidic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 255.232 254.225 1 10030736 N/A CCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ N/A 3 Positive GNPS-NIST14-MATCHES 255.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H30O2 SECPZKHBENQXJG-BQYQJAHWSA-N SECPZKHBENQXJG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136157 CCMSLIB00013185084 5172 specs_ms.mgf CMMC-LIBRARY.mgf 0.835282 11408.5 0 1037.14 10 423.146 423.714 2 temp/specs_ms.mgf5172 1 MKK (known structural isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 423.275 405.241 1 N/A N/A CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1 InChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1 [M+NH4]+ 1 Positive CMMC-LIBRARY 423.275 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H35N5O4S HAQLBBVZAGMESV-IHRRRGAJSA-N HAQLBBVZAGMESV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013185084 CCMSLIB00004693941 6125 specs_ms.mgf MONA.mgf 0.829415 4691.86 0 2041.44 12 0.998993 488.358 1 temp/specs_ms.mgf6125 1 Asiatic Acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002878 [M+H]+ 489.357 0.0 1 N/A N/A CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) N/A 3 positive MONA 489.357 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H48O5 JXSVIVRDWWRQRT-UHFFFAOYSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693941 CCMSLIB00012911704 6817 specs_ms.mgf CMMC-LIBRARY.mgf 0.828949 18303.5 0 1845.41 10 1.13397 615.618 1 temp/specs_ms.mgf6817 1 lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 614.484 631.492 1 N/A N/A CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1 InChI=1S/C37H65N3O5/c1-6-10-35(43)45-28-17-18-36(4)27(23-28)12-13-29-31-15-14-30(37(31,5)33(24-32(29)36)44-26(3)41)25(2)11-16-34(42)40-22-8-7-20-39-21-9-19-38/h25,27-33,39H,6-24,38H2,1-5H3,(H,40,42)/t25-,27-,28-,29+,30-,31+,32+,33-,36+,37-/m1/s1 InChI=1S/C37H65N3O5/c1-6-10-35(43)45-28-17-18-36(4)27(23-28)12-13-29-31-15-14-30(37(31,5)33(24-32(29)36)44-26(3)41)25(2)11-16-34(42)40-22-8-7-20-39-21-9-19-38/h25,27-33,39H,6-24,38H2,1-5H3,(H,40,42)/t25-,27-,28-,29+,30-,31+,32+,33-,36+,37-/m1/s1 [M+H-H2O]+ 1 Positive CMMC-LIBRARY 614.484 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H65N3O5 VQZOYSILBIOVOE-QFXORQGSSA-N VQZOYSILBIOVOE N/A N/A N/A Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012911704 CCMSLIB00003136259 1127 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.827931 55785.9 0 3477.45 7 0.971008 278.259 1 temp/specs_ms.mgf1127 1 Spectral Match to Pinolenic acid from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 279.23 278.225 1 16833548 N/A CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13- N/A 3 Positive GNPS-NIST14-MATCHES 279.23 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 HXQHFNIKBKZGRP-URPRIDOGSA-N HXQHFNIKBKZGRP Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136259 CCMSLIB00012716859 1039 specs_ms.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.827278 1959.67 0 3.58738 7 0.000976562 272.221 1 temp/specs_ms.mgf1039 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716859 CCMSLIB00010119146 184 specs_ms.mgf BERKELEY-LAB.mgf 0.826899 8748.96 0 2856.87 6 0.569 198.6 1 temp/specs_ms.mgf184 1 12-Hydroxydodecanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 199.169 0.0 1 N/A N/A O=C(O)CCCCCCCCCCCO """InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)""" N/A 3 Positive BERKELEY-LAB 199.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24O3 ZDHCZVWCTKTBRY-UHFFFAOYSA-N ZDHCZVWCTKTBRY N/A N/A N/A Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119146 CCMSLIB00013093302 2820 specs_ms.mgf CMMC-LIBRARY.mgf 0.826335 10601.7 0 794.555 7 0.259979 326.941 1 temp/specs_ms.mgf2820 1 Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 327.201 309.169 1 N/A N/A NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1 InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1 [M+NH4]+ 1 Positive CMMC-LIBRARY 327.201 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O4 MYTOTTSMVMWVJN-STQMWFEESA-N MYTOTTSMVMWVJN N/A N/A N/A Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013093302 CCMSLIB00012938884 7013 specs_ms.mgf CMMC-LIBRARY.mgf 0.823615 9872.45 0 1.46447 6 0.0010376 708.511 1 temp/specs_ms.mgf7013 1 3a,7a,12a-C23-amine-stearoyl-chloride_fumaroyl-dichloride (known structural isomers: 5; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-3H2O]+ 708.512 761.536 1 N/A N/A CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)/C=C/C(=O)Cl)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCN)CC[C@@H]12 InChI=1S/C45H76ClNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41(50)52-34-25-27-44(3)33(29-34)30-38(53-42(51)24-23-40(46)49)43-36-22-21-35(32(2)26-28-47)45(36,4)39(48)31-37(43)44/h23-24,32-39,43,48H,5-22,25-31,47H2,1-4H3/b24-23+/t32-,33+,34-,35-,36+,37+,38-,39+,43+,44+,45-/m1/s1 InChI=1S/C45H76ClNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41(50)52-34-25-27-44(3)33(29-34)30-38(53-42(51)24-23-40(46)49)43-36-22-21-35(32(2)26-28-47)45(36,4)39(48)31-37(43)44/h23-24,32-39,43,48H,5-22,25-31,47H2,1-4H3/b24-23+/t32-,33+,34-,35-,36+,37+,38-,39+,43+,44+,45-/m1/s1 [M+H-3H2O]+ 1 Positive CMMC-LIBRARY 708.512 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H76ClNO6 HEPCTZOATWAIAA-KPPPNXNVSA-N HEPCTZOATWAIAA N/A N/A N/A Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012938884 CCMSLIB00000007146 177 specs_ms.mgf GNPS-LIBRARY.mgf 0.823369 76600.9 0 5.03133 6 0.000991821 197.128 1 temp/specs_ms.mgf177 1 cyclo(L-Val-L-Pro) DI-ESI qTof Isolated Keyzers R Keyzers M+H 197.129 196.121 1 285-40-2 N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 197.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Peptide[Chemical Family] N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000007146 CCMSLIB00005726428 3296 specs_ms.mgf MASSBANK.mgf 0.822172 5000.0 0 2.84467 6 0.000976562 343.295 1 temp/specs_ms.mgf3296 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 N/A CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 N/A 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726428 CCMSLIB00006120383 185 specs_ms.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.821977 251158.0 0 4871.86 6 0.975006 199.155 1 temp/specs_ms.mgf185 1 Capryloylglycine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 200.13 0.0 1 N/A CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 200.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO3 SAVLIIGUQOSOEP-UHFFFAOYSA-N SAVLIIGUQOSOEP N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120383 CCMSLIB00003138727 1170 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.820224 36003.1 0 214.923 6 0.0599976 279.098 1 temp/specs_ms.mgf1170 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.158 0.0 1 84742 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 279.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138727 CCMSLIB00005436263 6806 specs_ms.mgf GNPS-LIBRARY.mgf 0.817951 4766.93 0 0.0 9 0.0 610.184 1 temp/specs_ms.mgf6806 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Lysate Dorrestein lfnothias M+H 610.184 0.0 0 3 Positive GNPS-LIBRARY 610.184 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436263 CCMSLIB00003136896 6059 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.812751 13853.3 0 1179.28 7 0.570007 482.783 1 temp/specs_ms.mgf6059 1 Spectral Match to Octapropylene glycol from NIST14 ESI Q-TOF Isolated Data from Karly Nisson Data deposited by fevargas M+H 483.353 0.0 1 52794817 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 483.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136896 CCMSLIB00000853691 2066 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.808928 68595.9 0 5249.6 7 1.61301 305.65 1 temp/specs_ms.mgf2066 1 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 307.263 324.266 1 n/a n/a C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15?,16+,19-,20+/m0/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H36O3 KHCCSRVJJDOANA-ZOSGAXDSSA-N KHCCSRVJJDOANA Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853691 CCMSLIB00012717540 3841 specs_ms.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.808344 1986.64 0 2672.34 6 0.959991 360.192 1 temp/specs_ms.mgf3841 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012717540 CCMSLIB00013641558 3541 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.806608 13791.5 0 1555.74 7 0.548004 351.698 1 temp/specs_ms.mgf3541 1 3-hydroxytridecanoyl valine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 352.246 329.257 1 N/A N/A CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C """InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1""" """InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1 [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.246 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H35NO4 HITNCEUGEXVKBJ-LWKPJOBUSA-N HITNCEUGEXVKBJ N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641558 CCMSLIB00013640893 6052 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.806502 156262.0 0 360.05 7 0.174011 483.124 1 temp/specs_ms.mgf6052 1 3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+K]+ 483.298 444.335 1 N/A N/A CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12 """InChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(30)19-27(31)28-18-17-22-21-29-26-16-15-24(32-2)20-25(22)26/h15-16,20-21,23,29-30H,3-14,17-19H2,1-2H3,(H,28,31)""" """InChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(30)19-27(31)28-18-17-22-21-29-26-16-15-24(32-2)20-25(22)26/h15-16,20-21,23,29-30H,3-14,17-19H2,1-2H3,(H,28,31) [M+K]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 483.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H44N2O3 FGQFPXOVOVDHKL-UHFFFAOYSA-N FGQFPXOVOVDHKL N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640893 CCMSLIB00013184821 4087 specs_ms.mgf CMMC-LIBRARY.mgf 0.803092 12450.8 0 336.72 6 0.125 371.103 1 temp/specs_ms.mgf4087 1 LRH (known structural isomers: 23; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-3H2O]+ 371.228 424.255 1 N/A N/A CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O InChI=1S/C18H32N8O4/c1-10(2)6-12(19)15(27)25-13(4-3-5-23-18(20)21)16(28)26-14(17(29)30)7-11-8-22-9-24-11/h8-10,12-14H,3-7,19H2,1-2H3,(H,22,24)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,23)/t12-,13-,14-/m0/s1 InChI=1S/C18H32N8O4/c1-10(2)6-12(19)15(27)25-13(4-3-5-23-18(20)21)16(28)26-14(17(29)30)7-11-8-22-9-24-11/h8-10,12-14H,3-7,19H2,1-2H3,(H,22,24)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,23)/t12-,13-,14-/m0/s1 [M+H-3H2O]+ 1 Positive CMMC-LIBRARY 371.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32N8O4 FJUKMPUELVROGK-IHRRRGAJSA-N FJUKMPUELVROGK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013184821 CCMSLIB00012890782 6963 specs_ms.mgf CMMC-LIBRARY.mgf 0.802633 4690.39 0 0.0 7 0.0 680.48 1 temp/specs_ms.mgf6963 1 cholic_acid_L-isoleucine_L-valine_Acetic-anhydride (known structural isomers: 2; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein abubakerpatan [M+NH4]+ 680.48 662.451 1 N/A N/A CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@H](C(=O)O)C(C)C InChI=1S/C37H62N2O8/c1-9-20(4)33(34(44)39-32(19(2)3)35(45)46)38-30(43)13-10-21(5)25-11-12-26-31-27(18-29(42)37(25,26)8)36(7)15-14-24(47-22(6)40)16-23(36)17-28(31)41/h19-21,23-29,31-33,41-42H,9-18H2,1-8H3,(H,38,43)(H,39,44)(H,45,46)/t20-,21+,23-,24+,25+,26-,27-,28+,29-,31-,32-,33-,36-,37+/m0/s1 InChI=1S/C37H62N2O8/c1-9-20(4)33(34(44)39-32(19(2)3)35(45)46)38-30(43)13-10-21(5)25-11-12-26-31-27(18-29(42)37(25,26)8)36(7)15-14-24(47-22(6)40)16-23(36)17-28(31)41/h19-21,23-29,31-33,41-42H,9-18H2,1-8H3,(H,38,43)(H,39,44)(H,45,46)/t20-,21+,23-,24+,25+,26-,27-,28+,29-,31-,32-,33-,36-,37+/m0/s1 [M+NH4]+ 1 Positive CMMC-LIBRARY 680.48 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H62N2O8 COOHXXJCJYZVDV-XWQNBPRNSA-N COOHXXJCJYZVDV N/A N/A N/A Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012890782 CCMSLIB00010011555 5500 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.802208 2879.56 0 2529.75 6 1.11899 441.213 1 temp/specs_ms.mgf5500 1 Phe-C19:2 ESI qTof Crude Dorrestein Emily Gentry M+H 442.332 441.324 1 N/A N/A O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCC=CCC=CCCCCC InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h6-7,9-10,17-19,21-22,26H,2-5,8,11-16,20,23-24H2,1H3,(H,29,30)(H,31,32) N/A 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 442.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H43NO3 PXKJNLIQRWCRKI-UHFFFAOYSA-N PXKJNLIQRWCRKI N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011555 CCMSLIB00003137949 227 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.801854 72656.4 0 5133.97 6 1.05801 207.139 1 temp/specs_ms.mgf227 1 Spectral Match to DL-Indole-3-lactic acid from NIST14 ESI Q-TOF Isolated Data from PDorrestein Data deposited by amelnik M+H 206.081 0.0 1 832973 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 206.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137949 CCMSLIB00000579727 749 specs_ms.mgf CASMI.mgf 0.801595 3808.49 0 0.0 6 0.0 251.047 1 temp/specs_ms.mgf749 1 Diphenylphosphate LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 251.047 0.0 1 N/A 12722 OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 """InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)""" 1 Positive CASMI 251.047 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11O4P ASMQGLCHMVWBQR-UHFFFAOYSA-N ASMQGLCHMVWBQR Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579727 CCMSLIB00006114412 684 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.801506 5000.0 0 4017.54 8 0.985001 244.19 1 temp/specs_ms.mgf684 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 N/A C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00004716392 2614 specs_ms.mgf MONA.mgf 0.798212 3804.13 0 3543.75 7 1.12399 318.3 1 temp/specs_ms.mgf2614 1 Sodium Tetradecyl Sulfate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025329 [M+H]+ 317.176 0.0 1 N/A N/A CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 N/A 3 positive MONA 317.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A UPUIQOIQVMNQAP-UHFFFAOYSA-M UPUIQOIQVMNQAP Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004716392 CCMSLIB00012869484 91 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.796912 18482.0 0 5330.15 6 0.992004 185.12 1 temp/specs_ms.mgf91 1 1-propionylpiperidine-3-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 186.112 185.105 1 N/A N/A CCC(=O)N1CCCC(C(=O)O)C1 InChI=1S/C9H15NO3/c1-2-8(11)10-5-3-4-7(6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13) OHZLEWCRNCMLGD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 186.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H15NO3 OHZLEWCRNCMLGD-UHFFFAOYSA-N OHZLEWCRNCMLGD Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869484 CCMSLIB00014205778 310 specs_ms.mgf GNPS-LIBRARY.mgf 0.796398 7640.14 0 164.232 6 0.0359955 219.211 1 temp/specs_ms.mgf310 1 Albaflavenone LC-ESI qTof Lysate Nicole Lopanik Nicole Lopanik M+H 219.175 0.0 1 3 Positive GNPS-LIBRARY 219.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00014205778 CCMSLIB00012292045 316 specs_ms.mgf MSNLIB-NEGATIVE.mgf 0.794045 2947.91 0 8875.95 6 1.98001 221.096 1 temp/specs_ms.mgf316 1 4-Hydroxychalcone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 223.076 224.084 1 N/A N/A O=C(/C=C/c1ccc(O)cc1)c1ccccc1 InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+ PWWCDTYUYPOAIU-DHZHZOJOSA-N 1 Negative MSNLIB-NEGATIVE 223.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O2 PWWCDTYUYPOAIU-DHZHZOJOSA-N PWWCDTYUYPOAIU N/A N/A N/A Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012292045 CCMSLIB00013297298 4546 specs_ms.mgf CMMC-LIBRARY.mgf 0.793899 21077.6 0 4268.73 7 1.68298 395.942 1 temp/specs_ms.mgf4546 1 HKK (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 394.259 411.259 1 N/A N/A NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O InChI=1S/C18H33N7O4/c19-7-3-1-5-14(17(27)25-15(18(28)29)6-2-4-8-20)24-16(26)13(21)9-12-10-22-11-23-12/h10-11,13-15H,1-9,19-21H2,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-/m0/s1 InChI=1S/C18H33N7O4/c19-7-3-1-5-14(17(27)25-15(18(28)29)6-2-4-8-20)24-16(26)13(21)9-12-10-22-11-23-12/h10-11,13-15H,1-9,19-21H2,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-/m0/s1 [M+H-H2O]+ 1 Positive CMMC-LIBRARY 394.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H33N7O4 UMBKDWGQESDCTO-KKUMJFAQSA-N UMBKDWGQESDCTO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013297298 CCMSLIB00010104153 171 specs_ms.mgf BERKELEY-LAB.mgf 0.793096 12977.9 0 647.702 7 0.126999 195.949 1 temp/specs_ms.mgf171 1 acridone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 196.076 0.0 1 N/A N/A O=c1c2ccccc2[nH]c2ccccc12 """InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)""" N/A 3 Positive BERKELEY-LAB 196.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H9NO FZEYVTFCMJSGMP-UHFFFAOYSA-N FZEYVTFCMJSGMP N/A N/A N/A Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104153 CCMSLIB00013194943 3236 specs_ms.mgf CMMC-LIBRARY.mgf 0.792979 12715.1 0 732.025 6 0.251984 343.976 1 temp/specs_ms.mgf3236 1 KKS (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 344.228 361.233 1 N/A N/A NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)O InChI=1S/C15H31N5O5/c16-7-3-1-5-10(18)13(22)19-11(6-2-4-8-17)14(23)20-12(9-21)15(24)25/h10-12,21H,1-9,16-18H2,(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1 InChI=1S/C15H31N5O5/c16-7-3-1-5-10(18)13(22)19-11(6-2-4-8-17)14(23)20-12(9-21)15(24)25/h10-12,21H,1-9,16-18H2,(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1 [M+H-H2O]+ 1 Positive CMMC-LIBRARY 344.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H31N5O5 YDDDRTIPNTWGIG-SRVKXCTJSA-N YDDDRTIPNTWGIG N/A N/A N/A Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013194943 CCMSLIB00003135040 128 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.792484 14618.7 0 8316.75 6 1.59 189.59 1 temp/specs_ms.mgf128 1 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-2H2O 191.18 0.0 1 126863 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 191.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135040 CCMSLIB00012472783 6596 specs_ms.mgf CMMC-LIBRARY.mgf 0.791989 27473.4 0 2189.4 9 1.24896 571.709 1 temp/specs_ms.mgf6596 1 4-aminobutanoic acid_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 570.46 285.23 1 N/A N/A CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) N/A 1 Positive CMMC-LIBRARY 570.46 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 BIXOTZHITGYMGF-UHFFFAOYSA-N BIXOTZHITGYMGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472783 CCMSLIB00000578806 242 specs_ms.mgf MASSBANKEU.mgf 0.789965 6641.27 0 9044.68 6 1.909 209.154 1 temp/specs_ms.mgf242 1 MassbankEU:ET131201 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 211.063 0.0 1 N/A N/A NA N/A N/A 3 Positive MASSBANKEU 211.063 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578806 CCMSLIB00006679887 1216 specs_ms.mgf MONA.mgf 0.7878 59614.7 0 4490.54 8 1.272 281.991 1 temp/specs_ms.mgf1216 1 PETROSELINIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037330 M+H 283.263 0.0 1 N/A N/A CCCCCCCCCCC/C=C\CCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-""" N/A 3 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 CNVZJPUDSLNTQU-SEYXRHQNSA-N CNVZJPUDSLNTQU Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679887 CCMSLIB00012472700 1903 specs_ms.mgf CMMC-LIBRARY.mgf 0.785394 2854.72 0 3327.17 6 0.998993 299.254 1 temp/specs_ms.mgf1903 1 glycine_pentadecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M+H]+ 300.253 299.246 1 N/A N/A CCCCCCCCCCCCCCC(=O)NCC(=O)O InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21) N/A 1 Positive CMMC-LIBRARY 300.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO3 GFPGAMQTXLSWHM-UHFFFAOYSA-N GFPGAMQTXLSWHM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472700 CCMSLIB00004710078 5549 specs_ms.mgf MONA.mgf 0.785245 4826.91 0 2379.99 8 1.05499 444.332 1 temp/specs_ms.mgf5549 1 (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0�,�?.0?,?]hexadecane-5-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF019015 [M+Na]+ 443.277 0.0 1 N/A N/A CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 InChI=1S/C25H40O5/c1-16(2)12-20(26)30-15-25(29)14-24-11-8-18-22(3,19(24)7-6-17(25)13-24)9-5-10-23(18,4)21(27)28/h16-19,29H,5-15H2,1-4H3,(H,27,28)/t17-,18+,19+,22-,23-,24+,25+/m1/s1 N/A 3 positive MONA 443.277 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H40O5 FIOZUJXSEZUYCS-MTSAZYMTSA-N FIOZUJXSEZUYCS Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Kaurane and Phyllocladane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004710078 CCMSLIB00000078851 782 specs_ms.mgf GNPS-LIBRARY.mgf 0.782454 9534.16 0 7688.05 6 1.931 253.1 1 temp/specs_ms.mgf782 1 Lychnopholic acid DI-ESI qTof Isolated Norberto Lopes Denise Silva M+H 251.169 250.157 1 68945-57-3 O[C@H](C/C(C(O)=O)=C\CC1)[C@@]2([H])[C@](CC2(C)C)([H])C1=C InChI=1S/C15H22O3/c1-9-5-4-6-10(14(17)18)7-12(16)13-11(9)8-15(13,2)3/h6,11-13,16H,1,4-5,7-8H2,2-3H3,(H,17,18)/b10-6+/t11-,12+,13+/m0/s1 3 Positive GNPS-LIBRARY 251.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O3 LMJMJHGFJXZGDE-WKMLJHOTSA-N LMJMJHGFJXZGDE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Caryophyllane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078851 CCMSLIB00000851243 755 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.781541 24669.6 0 7963.17 8 1.98401 251.132 1 temp/specs_ms.mgf755 1 NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 249.148 266.152 1 n/a n/a CC/C=C/C=C/C1(C)O\C(=C/C1=O)CC(CO)OC InChI=1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+ N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 249.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22O4 FIVNBWKMIJROKK-BSWSSELBSA-N FIVNBWKMIJROKK Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides Furans Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000851243 CCMSLIB00013748114 3063 specs_ms.mgf LEAFBOT.mgf 0.781172 25096.1 0 333.211 6 0.112 336.234 1 temp/specs_ms.mgf3063 1 Protopine ESI Orbitrap Commercial Kellogg Ashley Shay M-H2O+H 336.122 353.126 1 130-86-9 4970.0 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 GPTFURBXHJWNHR-UHFFFAOYSA-N N/A 1 Positive LEAFBOT 336.122 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H19NO5 GPTFURBXHJWNHR-UHFFFAOYSA-N GPTFURBXHJWNHR N/A N/A N/A Tyrosine alkaloids Isoquinoline alkaloids|Protopine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013748114 CCMSLIB00004706247 6229 specs_ms.mgf MONA.mgf 0.780543 24538.3 0 2101.4 6 1.05301 500.047 1 temp/specs_ms.mgf6229 1 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015184 [M+Na]+ 501.1 0.0 1 N/A N/A COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1 N/A 3 positive MONA 501.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H22O12 NAQNISJXKDSYJD-DHWIRCOFSA-N NAQNISJXKDSYJD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706247 CCMSLIB00003135075 152 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.777484 2827.71 0 10351.5 6 1.979 193.159 1 temp/specs_ms.mgf152 1 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-2H2O 191.18 226.193 1 126863 N/A CC(C)CC(C)(C#CC(C)(CC(C)C)O)O InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 N/A 3 Positive GNPS-NIST14-MATCHES 191.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A LXOFYPKXCSULTL-UHFFFAOYSA-N LXOFYPKXCSULTL Organic oxygen compounds Organooxygen compounds Carbonyl compounds N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135075 CCMSLIB00013026007 1183 specs_ms.mgf CMMC-LIBRARY.mgf 0.777061 2976.08 0 3653.79 6 1.01999 278.139 1 temp/specs_ms.mgf1183 1 Lysine-Tryptophan (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-3H2O]+ 279.159 332.185 1 N/A N/A NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1 InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1 [M+H-3H2O]+ 1 Positive CMMC-LIBRARY 279.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N4O3 RVKIPWVMZANZLI-ZFWWWQNUSA-N RVKIPWVMZANZLI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013026007 CCMSLIB00012429415 4732 specs_ms.mgf MSNLIB-NEGATIVE.mgf 0.775235 80435.9 0 4484.61 6 1.79898 399.346 1 temp/specs_ms.mgf4732 1 NCGC00385728-01 ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 401.145 402.153 1 N/A N/A OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(28-17-15(24)12(21)10(20)8-26-17)18(27-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 ONUWJUACWORIMJ-NWQIESHVSA-N 1 Negative MSNLIB-NEGATIVE 401.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26O10 ONUWJUACWORIMJ-NWQIESHVSA-N ONUWJUACWORIMJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012429415 CCMSLIB00000855784 974 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.775091 22656.2 0 7475.19 7 1.98199 267.125 1 temp/specs_ms.mgf974 1 NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 265.143 264.136 1 n/a n/a CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O InChI=1S/C15H20O4/c1-4-10-9(3)13(17)8(2)7-15(10)11(14(18)19)5-6-12(15)16/h8,11H,4-7H2,1-3H3,(H,18,19) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 265.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20O4 LFDLVXYMKUPPOT-UHFFFAOYSA-N LFDLVXYMKUPPOT Lipids and lipid-like molecules Prenol lipids Monoterpenoids Sesquiterpenoids Acorane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000855784 CCMSLIB00012926081 6855 specs_ms.mgf CMMC-LIBRARY.mgf 0.77453 10860.3 0 2461.41 8 1.547 630.047 1 temp/specs_ms.mgf6855 1 ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 628.5 645.508 1 N/A N/A CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C38H67N3O5/c1-6-7-11-35(44)46-29-16-18-37(4)28(24-29)25-33(45-27(3)42)36-31-14-13-30(38(31,5)19-17-32(36)37)26(2)12-15-34(43)41-23-9-8-21-40-22-10-20-39/h26,28-33,36,40H,6-25,39H2,1-5H3,(H,41,43)/t26-,28+,29-,30-,31+,32+,33+,36+,37+,38-/m1/s1 InChI=1S/C38H67N3O5/c1-6-7-11-35(44)46-29-16-18-37(4)28(24-29)25-33(45-27(3)42)36-31-14-13-30(38(31,5)19-17-32(36)37)26(2)12-15-34(43)41-23-9-8-21-40-22-10-20-39/h26,28-33,36,40H,6-25,39H2,1-5H3,(H,41,43)/t26-,28+,29-,30-,31+,32+,33+,36+,37+,38-/m1/s1 [M+H-H2O]+ 1 Positive CMMC-LIBRARY 628.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C38H67N3O5 DOYBDMGLIHAMBD-LWRGDOFUSA-N DOYBDMGLIHAMBD N/A N/A N/A Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012926081 CCMSLIB00003135927 836 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.772076 9738.38 0 3.92988 7 0.00100708 256.263 1 temp/specs_ms.mgf836 1 Spectral Match to Palmitamide from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 256.262 0.0 1 629549 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 256.262 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135927 CCMSLIB00004719673 2595 specs_ms.mgf MONA.mgf 0.770754 67063.0 0 3744.85 7 1.203 320.039 1 temp/specs_ms.mgf2595 1 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid N/A ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001912 [M+H]+ 321.242 0.0 1 N/A N/A N/A InChI=1S/C20H32O3/c113(1018(22)23)6819(4)14(2)7920(5)15(3)1116(21)1217(19)20/h11,1314,17H,610,12H2,15H3,(H,22,23) N/A 3 positive MONA 321.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719673 CCMSLIB00012327783 704 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.770724 3865.18 0 3978.02 6 0.983002 248.091 1 temp/specs_ms.mgf704 1 N-Acetyl-L-tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 247.108 246.1 1 N/A N/A CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 DZTHIGRZJZPRDV-LBPRGKRZSA-N 1 Positive MSNLIB-POSITIVE 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-LBPRGKRZSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012327783 CCMSLIB00005770029 318 specs_ms.mgf MASSBANK.mgf 0.770076 6404.54 0 9029.37 6 1.979 221.153 1 temp/specs_ms.mgf318 1 Massbank:NA001628 alpha-Cyperone ESI Hybrid FT Isolated Massbank Massbank M+H 219.174 0.0 1 N/A N/A CC1=C2CC(CCC2(CCC1=O)C)C(=C)C 1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3 N/A 3 Positive MASSBANK 219.174 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O KUFXJZXMWHNCEH-UHFFFAOYSA-N KUFXJZXMWHNCEH Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eudesmane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005770029 CCMSLIB00003135619 2943 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.768428 33119.4 0 3936.49 6 1.30801 333.587 1 temp/specs_ms.mgf2943 1 Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+NH4 332.279 314.246 1 25597335 N/A CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO InChI=1S/C18H34O4/c1-15(2)13-17(5,21-11-9-19)7-8-18(6,14-16(3)4)22-12-10-20/h15-16,19-20H,9-14H2,1-6H3 N/A 3 Positive GNPS-NIST14-MATCHES 332.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A JIMHRFRMUJZRFD-UHFFFAOYSA-N JIMHRFRMUJZRFD Organic oxygen compounds Organooxygen compounds Carbonyl compounds N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135619 CCMSLIB00003135948 193 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.76773 6820.63 0 5.03037 6 0.00100708 200.201 1 temp/specs_ms.mgf193 1 Spectral Match to N-(Dodecanoyl)-sphing-4-enine-1-phosphate from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 200.2 200.2 0.0 1 807320667 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 200.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135948 CCMSLIB00012765420 2968 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.765395 2741.15 0 3000.82 6 0.994019 332.243 1 temp/specs_ms.mgf2968 1 AKOS031636039 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 331.249 330.242 1 N/A N/A Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1 InChI=1S/C19H30N4O/c1-14-10-11-18(15(2)21-14)22-19(24)20-13-17-9-6-12-23(17)16-7-4-3-5-8-16/h10-11,16-17H,3-9,12-13H2,1-2H3,(H2,20,22,24) BMQPHYUJGIWIPU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 331.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H30N4O BMQPHYUJGIWIPU-UHFFFAOYSA-N BMQPHYUJGIWIPU N/A N/A N/A Lysine alkaloids Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012765420 CCMSLIB00003137569 6470 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.760366 13836.2 0 1376.07 8 0.744995 540.649 1 temp/specs_ms.mgf6470 1 Spectral Match to Nonapropylene glycol from NIST14 ESI Q-TOF Isolated Data from Karly Nisson Data deposited by fevargas M+H 541.394 0.0 1 52828769 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 541.394 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137569 CCMSLIB00006509774 924 specs_ms.mgf BMDMS-NP.mgf 0.759516 6753.55 0 4057.65 6 1.07199 263.118 1 temp/specs_ms.mgf924 1 Dendrobine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 264.19 261.173 1 N/A N/A O=C1OC23C4N(C)CC5CCC(C13C2C(C)C)C45C InChI=1S/C16H23NO2/c1-8(2)11-15-10-6-5-9-7-17(4)12(14(9,10)3)16(11,15)19-13(15)18/h8-12H,5-7H2,1-4H3 N/A 1 Positive BMDMS-NP 264.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H23NO2 YCWDWJWRRMHVMZ-UHFFFAOYSA-N YCWDWJWRRMHVMZ N/A N/A N/A Pseudoalkaloids Terpenoid alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006509774 CCMSLIB00013641101 5663 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.758935 11517.0 0 212.268 6 0.0960083 452.394 1 temp/specs_ms.mgf5663 1 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 452.298 429.309 1 N/A N/A CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1""" """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1 [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 452.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H43NO6 CRXUTEURYZVWIY-ANYOKISRSA-N CRXUTEURYZVWIY N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641101 CCMSLIB00012837997 2920 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.757132 1929.23 0 6012.27 6 1.979 331.14 1 temp/specs_ms.mgf2920 1 Z2086245656 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 329.161 328.154 1 N/A N/A COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 InChI=1S/C17H20N4O3/c1-24-14-6-2-4-12(8-14)5-3-7-21-16(22)15(20-17(21)23)9-13-10-18-11-19-13/h2,4,6,8,10-11,15H,3,5,7,9H2,1H3,(H,18,19)(H,20,23)/t15-/m0/s1 MQOHEWPTLQSYNF-HNNXBMFYSA-N 1 Positive MSNLIB-POSITIVE 329.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N4O3 MQOHEWPTLQSYNF-HNNXBMFYSA-N MQOHEWPTLQSYNF N/A N/A N/A Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012837997 CCMSLIB00004702343 153 specs_ms.mgf MONA.mgf 0.75595 120229.0 0 5521.91 6 1.06601 194.117 1 temp/specs_ms.mgf153 1 Ferulic Acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF011280 [M-H]- 193.051 0.0 1 N/A N/A COc1cc(/C=C/C(=O)O)ccc1O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ N/A 3 negative MONA 193.051 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS N/A N/A N/A Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004702343 CCMSLIB00005768572 524 specs_ms.mgf MASSBANK.mgf 0.754847 15059.5 0 167.278 7 0.0390015 233.115 1 temp/specs_ms.mgf524 1 Massbank:NA003096 (+)-Costunolide|Costunolide|(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 233.154 0.0 1 553-21-9 N/A C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C 1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 N/A 3 Positive MASSBANK 233.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H20O2 HRYLQFBHBWLLLL-AHNJNIBGSA-N HRYLQFBHBWLLLL Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768572 CCMSLIB00010131663 820 specs_ms.mgf MCE-DRUG.mgf 0.754806 2000.0 0 7.74528 7 0.00198364 256.108 1 temp/specs_ms.mgf820 1 Radafaxine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 256.11 255.103 1 N/A N/A C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 """InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1""" RCOBKSKAZMVBHT-TVQRCGJNSA-N 3 Positive MCE-DRUG 256.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18ClNO2 RCOBKSKAZMVBHT-TVQRCGJNSA-N RCOBKSKAZMVBHT Organoheterocyclic compounds Oxazinanes Morpholines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131663 CCMSLIB00013290051 4846 specs_ms.mgf CMMC-LIBRARY.mgf 0.753423 34454.2 0 1947.6 8 0.799011 411.053 1 temp/specs_ms.mgf4846 1 WIK (known structural isomers: 17; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-2H2O]+ 410.254 445.269 1 N/A N/A CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C23H35N5O4/c1-3-14(2)20(22(30)27-19(23(31)32)10-6-7-11-24)28-21(29)17(25)12-15-13-26-18-9-5-4-8-16(15)18/h4-5,8-9,13-14,17,19-20,26H,3,6-7,10-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t14-,17-,19-,20-/m0/s1 InChI=1S/C23H35N5O4/c1-3-14(2)20(22(30)27-19(23(31)32)10-6-7-11-24)28-21(29)17(25)12-15-13-26-18-9-5-4-8-16(15)18/h4-5,8-9,13-14,17,19-20,26H,3,6-7,10-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t14-,17-,19-,20-/m0/s1 [M+H-2H2O]+ 1 Positive CMMC-LIBRARY 410.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H35N5O4 ILDJYIDXESUBOE-HSCHXYMDSA-N ILDJYIDXESUBOE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013290051 CCMSLIB00000851821 328 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.751863 70291.0 0 8504.09 6 1.88101 223.07 1 temp/specs_ms.mgf328 1 NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 221.189 238.193 1 n/a n/a CC(C)[C@]1(O)CC[C@]2(C)C\C=C(\C)C[C@H](O)[C@@H]12 InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 221.189 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26O2 SUAPQGLGNKUSLY-LJISPDSOSA-N SUAPQGLGNKUSLY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Daucane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000851821 CCMSLIB00013146388 3879 specs_ms.mgf CMMC-LIBRARY.mgf 0.750899 44911.3 0 1368.02 9 364.219 365.727 2 temp/specs_ms.mgf3879 1 LRN (known structural isomers: 15; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-2H2O]+ 366.228 401.239 1 N/A N/A CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O InChI=1S/C16H31N7O5/c1-8(2)6-9(17)13(25)22-10(4-3-5-21-16(19)20)14(26)23-11(15(27)28)7-12(18)24/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1 InChI=1S/C16H31N7O5/c1-8(2)6-9(17)13(25)22-10(4-3-5-21-16(19)20)14(26)23-11(15(27)28)7-12(18)24/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1 [M+H-2H2O]+ 1 Positive CMMC-LIBRARY 366.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31N7O5 HBJZFCIVFIBNSV-DCAQKATOSA-N HBJZFCIVFIBNSV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013146388 CCMSLIB00005724649 1277 specs_ms.mgf GNPS-LIBRARY.mgf 0.750116 2787.24 0 131.122 6 0.0370178 282.279 1 temp/specs_ms.mgf1277 1 (2R,6R)-2-methyl-6-tridecylpiperidine ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M+H 282.316 281.308 1 N/A N/A CCCCCCCCCCCCC[C@@H]1N[C@@H](C)CCC1 InChI=1S/C19H39N/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(2)20-19/h18-20H,3-17H2,1-2H3/t18-,19-/m0/s1 N/A 1 Positive GNPS-LIBRARY 282.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H39N AJAXYTHTWGIEHL-OALUTQOASA-N AJAXYTHTWGIEHL N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724649 CCMSLIB00013640839 1140 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.748846 6972.35 0 3592.64 7 0.992004 277.113 1 temp/specs_ms.mgf1140 1 3-hydroxybutyroyl 3-methoxytyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 276.121 253.131 1 N/A N/A COc1cc(CCNC(=O)CC(C)O)ccc1O """InChI=1S/C13H19NO4/c1-9(15)7-13(17)14-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H,14,17)""" """InChI=1S/C13H19NO4/c1-9(15)7-13(17)14-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H,14,17) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 276.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO4 UNTLSNWMIKSWCD-UHFFFAOYSA-N UNTLSNWMIKSWCD N/A N/A N/A Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640839 CCMSLIB00000851899 2626 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.748435 18372.1 0 6134.76 9 1.94601 319.157 1 temp/specs_ms.mgf2626 1 NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 317.211 334.214 1 n/a n/a CC\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14 InChI=1S/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 317.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30O4 PUFYSEQCTZERQM-UHFFFAOYSA-N PUFYSEQCTZERQM N/A N/A N/A Diterpenoids Cassane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000851899 CCMSLIB00005739084 250 specs_ms.mgf MASSBANK.mgf 0.747997 242154.0 0 9.46701 6 0.0019989 211.142 1 temp/specs_ms.mgf250 1 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1 N/A N/A O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) N/A 3 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT N/A N/A N/A Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739084 CCMSLIB00003137992 1616 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.747976 3000.0 0 3.30784 7 0.000976562 295.226 1 temp/specs_ms.mgf1616 1 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 295.227 0.0 1 54739309 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 295.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137992 CCMSLIB00003137669 400 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.747413 3975.68 0 8183.99 6 1.843 227.039 1 temp/specs_ms.mgf400 1 Spectral Match to 1,3-Dicyclohexylurea from NIST14 ESI HCD Isolated Data from Celio F F Angolini Data deposited by celioffa M+H 225.196 0.0 1 2387237 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 225.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137669 CCMSLIB00004701469 3599 specs_ms.mgf MONA.mgf 0.745939 129498.0 0 5344.85 6 1.90799 355.069 1 temp/specs_ms.mgf3599 1 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010406 [M+Na]+ 356.977 0.0 1 N/A N/A O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23) N/A 3 positive MONA 356.977 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H7ClO7 JGHTWRZCNLXYPF-UHFFFAOYSA-N JGHTWRZCNLXYPF N/A N/A N/A Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004701469 CCMSLIB00004709492 5254 specs_ms.mgf MONA.mgf 0.744769 5658.91 0 2395.52 6 1.02802 428.112 1 temp/specs_ms.mgf5254 1 [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018429 [M-H]- 429.14 0.0 1 N/A N/A O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 InChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1 N/A 3 negative MONA 429.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H26O11 RXRSNDCGNOOFLH-VZNNHAMSSA-N RXRSNDCGNOOFLH N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004709492 CCMSLIB00004695621 5727 specs_ms.mgf MONA.mgf 0.74273 2892.96 0 1681.48 10 0.772003 458.348 1 temp/specs_ms.mgf5727 1 pomiferin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004558 [M+K]+ 459.12 0.0 1 N/A N/A CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 N/A 3 positive MONA 459.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H24O6 GHCZYXUOYFOXIP-UHFFFAOYSA-N GHCZYXUOYFOXIP Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones|Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004695621 CCMSLIB00009918499 1281 specs_ms.mgf GNPS-LIBRARY.mgf 0.742271 10700.2 0 7035.65 9 1.978 283.117 1 temp/specs_ms.mgf1281 1 Seritranolides D ESI Orbitrap Isolated Ablajan Ablajan M+H 281.139 280.13 0 O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C InChI=1S/C15H20O5/c1-7-6-10(16)11(17)14(3)5-4-9-8(2)13(18)20-12(9)15(7,14)19/h6,8-9,11-12,17,19H,4-5H2,1-3H3/t8-,9+,11-,12+,14+,15+/m1/s1 3 Positive GNPS-LIBRARY 281.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H20O5 KYFPXRBKUCYCNT-UUWOMSNDSA-N KYFPXRBKUCYCNT Lipids and lipid-like molecules Prenol lipids Diterpenoids Sesquiterpenoids Eudesmane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00009918499 CCMSLIB00003135964 6778 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.741147 13686.0 0 1299.54 6 0.778992 598.658 1 temp/specs_ms.mgf6778 1 Spectral Match to Decapropylene glycol from NIST14 ESI Q-TOF Isolated Data from Karly Nisson Data deposited by fevargas M+H 599.437 0.0 1 29038991 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 599.437 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135964 CCMSLIB00012390271 2524 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.739229 14397.1 0 3346.24 8 1.05099 315.133 1 temp/specs_ms.mgf2524 1 Row203833 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 314.082 313.075 1 N/A N/A CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 InChI=1S/C13H11N7OS/c1-2-20-11(9-4-3-5-21-9)18-19-13(20)22-12-16-7-8(6-14)10(15)17-12/h3-5,7H,2H2,1H3,(H2,15,16,17) GQVQMJUREKNIGI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 314.082 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A GQVQMJUREKNIGI-UHFFFAOYSA-N GQVQMJUREKNIGI Organosulfur compounds Thioethers Aryl thioethers N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012390271 CCMSLIB00004708450 6342 specs_ms.mgf MONA.mgf 0.738294 1986.5 0 3714.02 9 1.92096 519.139 1 temp/specs_ms.mgf6342 1 N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017387 [M+NH4]+ 517.218 0.0 1 N/A N/A COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(N=C(C)O)C(O)C1O InChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-18(15-9-5-3-6-10-15)19(24(32)35-25)21(29)16-11-7-4-8-12-16/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28) N/A 3 positive MONA 517.218 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H29NO9 UCFGUMMLHWLLKJ-UHFFFAOYSA-N UCFGUMMLHWLLKJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708450 CCMSLIB00004710365 2164 specs_ms.mgf MONA.mgf 0.737115 1962.29 0 3531.93 6 1.07098 304.3 1 temp/specs_ms.mgf2164 1 9-stearolic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF019302 [M+Na]+ 303.229 0.0 1 N/A N/A CCCCCCCCC#CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) N/A 3 positive MONA 303.229 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H20 RGTIBVZDHOMOKC-UHFFFAOYSA-N RGTIBVZDHOMOKC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty acyls Hydrocarbons Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004710365 CCMSLIB00013185164 4285 specs_ms.mgf CMMC-LIBRARY.mgf 0.73672 6378.07 0 5288.23 9 380.235 379.247 2 temp/specs_ms.mgf4285 1 VNK (known structural isomers: 5; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 377.252 359.217 1 N/A N/A CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C15H29N5O5/c1-8(2)12(18)14(23)20-10(7-11(17)21)13(22)19-9(15(24)25)5-3-4-6-16/h8-10,12H,3-7,16,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)(H,24,25)/t9-,10-,12-/m0/s1 InChI=1S/C15H29N5O5/c1-8(2)12(18)14(23)20-10(7-11(17)21)13(22)19-9(15(24)25)5-3-4-6-16/h8-10,12H,3-7,16,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)(H,24,25)/t9-,10-,12-/m0/s1 [M+NH4]+ 1 Positive CMMC-LIBRARY 377.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29N5O5 OGNMURQZFMHFFD-NHCYSSNCSA-N OGNMURQZFMHFFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013185164 CCMSLIB00012879963 809 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.736041 3892.47 0 3879.19 6 0.985992 255.161 1 temp/specs_ms.mgf809 1 AKOS015823345 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.175 253.168 1 N/A N/A CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C InChI=1S/C14H23NO3/c1-13(2)10(14(13,3)4)11(16)15-7-5-9(6-8-15)12(17)18/h9-10H,5-8H2,1-4H3,(H,17,18) SEGCCVWBSJDCJA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 254.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO3 SEGCCVWBSJDCJA-UHFFFAOYSA-N SEGCCVWBSJDCJA N/A N/A N/A Monoterpenoids Carane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879963 CCMSLIB00006673889 801 specs_ms.mgf GNPS-NUTRI-METAB-FEM-POS.mgf 0.73533 7263.1 0 266.476 6 0.0679932 255.089 1 temp/specs_ms.mgf801 1 acetic_acid_isobutyl_ester ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+Na 255.157 116.084 1 110-19-0 8038.0 CC(C)COC(=O)C InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 N/A 1 Positive GNPS-NUTRI-METAB-FEM-POS 255.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O2 GJRQTCIYDGXPES-UHFFFAOYSA-N GJRQTCIYDGXPES Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006673889 CCMSLIB00006678021 7033 specs_ms.mgf GNPS-LIBRARY.mgf 0.733985 12835.9 0 2700.59 6 1.97296 732.54 1 temp/specs_ms.mgf7033 1 DGTS (34:5) LC-ESI Orbitrap Other S Ding Su Ding M+H 730.567 730.56 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 730.567 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678021 CCMSLIB00008851461 268 specs_ms.mgf GNPS-LIBRARY.mgf 0.733539 17609.0 0 8308.94 6 1.78699 213.281 1 temp/specs_ms.mgf268 1 O-methylmellein LC-ESI Orbitrap Isolated Mario Figueroa Carlos Fajardo-Hernandez M+Na 215.068 215.068 1 76985-75-6 927669 C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1 InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(13-2)10(8)11(12)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1 3 Positive GNPS-LIBRARY 215.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O3 AYIDXPPINFIJKW-SSDOTTSWSA-N AYIDXPPINFIJKW Organoheterocyclic compounds Benzopyrans 2-benzopyrans Coumarins Isocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00008851461 CCMSLIB00012438286 991 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.733333 7764.03 0 3445.07 7 0.927002 268.154 1 temp/specs_ms.mgf991 1 5-Methoxy-6-hydroxyflavone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 269.081 268.074 1 N/A N/A COc1c2c(=O)cc(-c3ccccc3)oc2ccc1O InChI=1S/C16H12O4/c1-19-16-11(17)7-8-13-15(16)12(18)9-14(20-13)10-5-3-2-4-6-10/h2-9,17H,1H3 OIOAFLUQYGYCKL-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 269.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H12O4 OIOAFLUQYGYCKL-UHFFFAOYSA-N OIOAFLUQYGYCKL Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012438286 CCMSLIB00013641087 3329 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.733281 2000.0 0 2873.86 7 0.994995 345.227 1 temp/specs_ms.mgf3329 1 3-hydroxylauroyl glutamic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 346.222 345.215 1 N/A N/A CCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C17H31NO6/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14(17(23)24)10-11-16(21)22/h13-14,19H,2-12H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t13?,14-/m0/s1""" """InChI=1S/C17H31NO6/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14(17(23)24)10-11-16(21)22/h13-14,19H,2-12H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 346.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H31NO6 CGFBTYTYBBJIQY-KZUDCZAMSA-N CGFBTYTYBBJIQY N/A N/A N/A Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641087 CCMSLIB00013290297 1612 specs_ms.mgf CMMC-LIBRARY.mgf 0.732843 5694.47 0 3.41162 9 0.00100708 295.19 1 temp/specs_ms.mgf1612 1 VRG (known structural isomers: 5; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-2H2O]+ 295.191 330.202 1 N/A N/A CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O InChI=1S/C13H26N6O4/c1-7(2)10(14)12(23)19-8(4-3-5-17-13(15)16)11(22)18-6-9(20)21/h7-8,10H,3-6,14H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H4,15,16,17)/t8-,10-/m0/s1 InChI=1S/C13H26N6O4/c1-7(2)10(14)12(23)19-8(4-3-5-17-13(15)16)11(22)18-6-9(20)21/h7-8,10H,3-6,14H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H4,15,16,17)/t8-,10-/m0/s1 [M+H-2H2O]+ 1 Positive CMMC-LIBRARY 295.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H26N6O4 COYSIHFOCOMGCF-WPRPVWTQSA-N COYSIHFOCOMGCF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013290297 CCMSLIB00004699372 2581 specs_ms.mgf MONA.mgf 0.729747 3566.5 0 2890.33 6 0.914001 317.141 1 temp/specs_ms.mgf2581 1 (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF008309 [M+H]+ 316.227 0.0 1 N/A N/A CCCCCCC/C=C/C=C/C(O)=NCCc1ccc(O)cc1 InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23)/b9-8+,11-10+ N/A 3 positive MONA 316.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H29NO2 VVRNYAJXAUQHEN-BNFZFUHLSA-N VVRNYAJXAUQHEN Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Aromatic polyketides Catechols with side chains Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004699372 CCMSLIB00012820399 1253 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.728131 4945.03 0 3529.95 6 0.995972 281.153 1 temp/specs_ms.mgf1253 1 Z1210015022 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 282.149 281.142 1 N/A N/A O=C(CC1OCCc2ccccc21)NCc1ccccc1 InChI=1S/C18H19NO2/c20-18(19-13-14-6-2-1-3-7-14)12-17-16-9-5-4-8-15(16)10-11-21-17/h1-9,17H,10-13H2,(H,19,20) WTCFFSWDXXXHBV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 282.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO2 WTCFFSWDXXXHBV-UHFFFAOYSA-N WTCFFSWDXXXHBV N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012820399 CCMSLIB00012320741 968 specs_ms.mgf MSNLIB-NEGATIVE.mgf 0.726693 6899.94 0 6677.01 7 1.76999 266.857 1 temp/specs_ms.mgf968 1 2-HBA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 265.087 266.094 1 N/A N/A O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O InChI=1S/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H/b11-9+,12-10+ YNVAHBUBGBLIEY-WGDLNXRISA-N 1 Negative MSNLIB-NEGATIVE 265.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H14O3 YNVAHBUBGBLIEY-WGDLNXRISA-N YNVAHBUBGBLIEY Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320741 CCMSLIB00006117926 498 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.726433 5876.64 0 7280.79 6 1.69 230.428 1 temp/specs_ms.mgf498 1 2271703 - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 232.118 0.0 1 N/A C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 232.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117926 CCMSLIB00000213255 4759 specs_ms.mgf MASSBANK.mgf 0.725491 3889.19 0 4297.9 9 1.71701 401.217 1 temp/specs_ms.mgf4759 1 Massbank:FFF00099 24-Ethylcoprostanol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 399.5 0.0 1 4736-91-8 N/A C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C 1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 N/A 3 Positive MASSBANK 399.5 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H52O LGJMUZUPVCAVPU-UHFFFAOYSA-N LGJMUZUPVCAVPU Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Cholestane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000213255 CCMSLIB00003137669 385 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.723906 3984.32 0 0.0 6 0.0 225.196 1 temp/specs_ms.mgf385 1 Spectral Match to 1,3-Dicyclohexylurea from NIST14 ESI HCD Isolated Data from Celio F F Angolini Data deposited by celioffa M+H 225.196 0.0 1 2387237 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 225.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137669 CCMSLIB00012870499 197 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.720771 6404.73 0 4736.16 6 0.948013 201.113 1 temp/specs_ms.mgf197 1 1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 200.165 199.157 1 N/A N/A CC1CCC(C(C)C)C(N)(C(=O)O)C1 InChI=1S/C11H21NO2/c1-7(2)9-5-4-8(3)6-11(9,12)10(13)14/h7-9H,4-6,12H2,1-3H3,(H,13,14) JQVZBHFMBLSPCF-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 200.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H21NO2 JQVZBHFMBLSPCF-UHFFFAOYSA-N JQVZBHFMBLSPCF N/A N/A N/A Monoterpenoids Menthane monoterpenoids|Monocyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870499 CCMSLIB00012267786 2338 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.719009 4835.67 0 0.0 7 0.0 311.185 1 temp/specs_ms.mgf2338 1 pranolium LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+Na]+ 311.185 288.196 1 N/A N/A CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12 """InChI=1S/C18H26NO2/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,20H,12-13H2,1-4H3/q+1""" VOPWPUXOWBDNBN-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 311.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A VOPWPUXOWBDNBN-UHFFFAOYSA-N VOPWPUXOWBDNBN N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267786 CCMSLIB00005761867 1148 specs_ms.mgf MASSBANK.mgf 0.717081 1976.91 0 4284.47 6 1.19199 277.019 1 temp/specs_ms.mgf1148 1 Massbank:LU107906 Terbucarb|(2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate ESI Hybrid FT Isolated Massbank Massbank M+H 278.211 0.0 1 1918-11-2 N/A CNC(=O)OC1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C 1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19) N/A 3 Positive MASSBANK 278.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27NO2 PNRAZZZISDRWMV-UHFFFAOYSA-N PNRAZZZISDRWMV Benzenoids Benzene and substituted derivatives Phenyl methylcarbamates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761867 CCMSLIB00012450963 5342 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.716993 5875.34 0 1934.77 6 0.838013 432.296 1 temp/specs_ms.mgf5342 1 Licoagroside B ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 433.134 432.127 1 N/A N/A Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1 WCVUIHQUPRXYKT-RGCIIANRSA-N 1 Positive MSNLIB-POSITIVE 433.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H24O12 WCVUIHQUPRXYKT-RGCIIANRSA-N WCVUIHQUPRXYKT N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012450963 CCMSLIB00012448916 3862 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.715078 11644.7 0 171.598 7 0.0619812 361.139 1 temp/specs_ms.mgf3862 1 NCGC00385714-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 361.201 360.194 1 N/A N/A CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1 InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9+ AYCHHMYWQIVWMV-HTEJKWGNSA-N 1 Positive MSNLIB-POSITIVE 361.201 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H28O5 AYCHHMYWQIVWMV-HTEJKWGNSA-N AYCHHMYWQIVWMV Organic oxygen compounds Organooxygen compounds Carbonyl compounds Chromanes Azaphilones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448916 CCMSLIB00000856172 696 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.71495 1966.79 0 32.3536 6 0.00799561 247.14 1 temp/specs_ms.mgf696 1 NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 247.132 264.136 1 n/a n/a C[C@H]1C[C@@H]2O[C@]13CCC(=O)[C@@]3(C)C[C@@H]2C(=C)C(O)=O InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 247.132 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20O4 ZONXEWIGPLHXNT-ULEBWITMSA-N ZONXEWIGPLHXNT N/A N/A N/A Sesquiterpenoids Pseudoguaiane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000856172 CCMSLIB00000005810 5368 specs_ms.mgf GNPS-SELLECKCHEM-FDA-PART1.mgf 0.71444 1910.85 0 4405.16 6 1.922 434.384 1 temp/specs_ms.mgf5368 1 Simvastatin LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 436.306 418.272 1 N/A N/A CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 N/A 3 Positive GNPS-SELLECKCHEM-FDA-PART1 436.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H38O5 RYMZZMVNJRMUDD-HGQWONQESA-N RYMZZMVNJRMUDD Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005810 CCMSLIB00006414754 5045 specs_ms.mgf BMDMS-NP.mgf 0.711464 1971.49 0 546.523 6 0.22702 415.163 1 temp/specs_ms.mgf5045 1 (3beta)-stigmast-5-en-3-ol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 415.39 414.386 1 N/A N/A OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3 N/A 1 Positive BMDMS-NP 415.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50O KZJWDPNRJALLNS-UHFFFAOYSA-N KZJWDPNRJALLNS Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006414754 CCMSLIB00005719756 4020 specs_ms.mgf LDB_POSITIVE.mgf 0.711256 3786.76 0 5362.05 6 1.98001 367.284 1 temp/specs_ms.mgf4020 1 Dihydromuronic acid LC-ESI Orbitrap Isolated Jean-Luc WOLFENDER Pierre-Marie ALLARD Damien OLIVIER [M+H] 369.264 368.256 1 N/A N/A CC(=O)CCCCCCCCCCCCC[C@@H]1C(C(C)C(=O)O1)C(=O)O """InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17?,18-,19?/m1/s1""" N/A 3 Positive LDB_POSITIVE 369.264 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H36O5 SPGPUDJMXMJNCU-JLAWEPINSA-N SPGPUDJMXMJNCU Organoheterocyclic compounds Lactones Gamma butyrolactones Fatty acyls Paraconic acids and derivatives Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005719756 CCMSLIB00004693588 230 specs_ms.mgf MONA.mgf 0.710428 15284.1 0 9031.51 6 1.888 207.158 1 temp/specs_ms.mgf230 1 2,4-diacetylphloroglucinol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002525 [M-H]- 209.046 0.0 1 N/A N/A CC(=O)c1c(O)cc(O)c(C(C)=O)c1O InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 N/A 3 negative MONA 209.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O5 PIFFQYJYNWXNGE-UHFFFAOYSA-N PIFFQYJYNWXNGE Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693588 CCMSLIB00012249708 6873 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.709814 11724.4 0 2665.26 7 1.69098 636.143 1 temp/specs_ms.mgf6873 1 Nonoxynol-9 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 634.452 616.419 1 N/A N/A CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 """InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3""" FBWNMEQMRUMQSO-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 634.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H60O10 FBWNMEQMRUMQSO-UHFFFAOYSA-N FBWNMEQMRUMQSO Organic oxygen compounds Organooxygen compounds Ethers Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249708 CCMSLIB00004708202 4304 specs_ms.mgf MONA.mgf 0.708893 2912.48 0 2676.97 6 1.01501 380.181 1 temp/specs_ms.mgf4304 1 (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017139 [M-H]- 379.166 0.0 1 N/A N/A OC(/C=C\c1ccc(O)cc1)=NCCCCN=C(O)/C=C/c1ccc(O)cc1 InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7-,14-8+ N/A 3 negative MONA 379.166 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O4 PYVBFDCHJDMSMM-MFUUIURDSA-N PYVBFDCHJDMSMM Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708202 CCMSLIB00012433528 237 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.708108 31574.5 0 717.219 7 0.150009 209.004 1 temp/specs_ms.mgf237 1 MKN-003C ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 209.154 226.157 1 N/A N/A CCC(C)(O)CCCCCC1C=CC(=O)O1 InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3 SYVFGLXUEAXFAP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 209.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H22O3 SYVFGLXUEAXFAP-UHFFFAOYSA-N SYVFGLXUEAXFAP Organoheterocyclic compounds Dihydrofurans Furanones Miscellaneous polyketides Miscellaneous polyketides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012433528 CCMSLIB00005720023 2573 specs_ms.mgf LDB_POSITIVE.mgf 0.705734 9136.12 0 5907.06 10 1.88 316.384 1 temp/specs_ms.mgf2573 1 Roccellic acid LC-ESI Orbitrap Isolated Jean-Luc WOLFENDER Pierre-Marie ALLARD Damien OLIVIER [M+NH4] 318.264 300.23 1 N/A N/A O=C(O)C(CCCCCCCCCCCC)C(C)C(=O)O """InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)""" N/A 3 Positive LDB_POSITIVE 318.264 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H32O4 CADNMISJDLVPCK-UHFFFAOYSA-N CADNMISJDLVPCK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720023 CCMSLIB00000567278 2470 specs_ms.mgf MONA.mgf 0.705422 1974.89 0 3846.19 6 1.20001 313.2 1 temp/specs_ms.mgf2470 1 MoNA:2452421 Blasticidin S LC-ESI-IT LC-ESI-IT isolated MoNA MoNA [M+H]+ 312.0 0.0 1 N/A N/A CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) N/A 3 MONA 312.0 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H26N8O5 CXNPLSGKWMLZPZ-UHFFFAOYSA-N CXNPLSGKWMLZPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567278 CCMSLIB00013576367 103 specs_ms.mgf CMMC-FOOD-BIOMARKERS.mgf 0.704363 2851.8 0 10848.5 6 1.996 185.985 1 temp/specs_ms.mgf103 1 Se-methylselenocysteine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.989 182.98 1 N/A N/A C[Se]C[C@@H](C(=O)O)N InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.989 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9NO2Se XDSSPSLGNGIIHP-VKHMYHEASA-N XDSSPSLGNGIIHP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576367 CCMSLIB00012440170 918 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.702624 24539.3 0 7446.05 7 1.974 263.133 1 temp/specs_ms.mgf918 1 3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 265.107 264.1 1 N/A N/A COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1 InChI=1S/C14H16O5/c1-8(15)4-11-6-9-5-10(17-2)7-12(18-3)13(9)14(16)19-11/h5-8,15H,4H2,1-3H3 MXEZBPCVRNMVLQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 265.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16O5 MXEZBPCVRNMVLQ-UHFFFAOYSA-N MXEZBPCVRNMVLQ N/A N/A N/A Coumarins Isocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012440170 CCMSLIB00004708030 1185 specs_ms.mgf MONA.mgf 0.701406 4683.94 0 1616.86 7 0.453003 279.722 1 temp/specs_ms.mgf1185 1 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF016967 [M+NH4]+ 280.175 0.0 1 N/A N/A O=C(O)CCCCCCCC(=O)OCC(O)CO InChI=1S/C12H22O6/c13-8-10(14)9-18-12(17)7-5-3-1-2-4-6-11(15)16/h10,13-14H,1-9H2,(H,15,16) N/A 3 positive MONA 280.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O6 BQRISQXLSXCXSC-UHFFFAOYSA-N BQRISQXLSXCXSC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708030 CCMSLIB00004722162 595 specs_ms.mgf GNPS-LIBRARY.mgf 0.701118 53645.6 0 7446.82 7 1.80399 240.445 1 temp/specs_ms.mgf595 1 2-oxopentadecanylammonium chloride LC-ESI Orbitrap Other Ales Svatos Riya Menezes M+H 242.249 0.0 1 3 Positive GNPS-LIBRARY 242.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722162 nf_output/GNPS-LIBRARY.mgf.tsv0000644000000000017500000000000115006473466014071 0ustar root nf_output/MSNLIB-POSITIVE.mgf.tsv0000644000000000017500000000000115006473505014436 0ustar root nf_output/ECRFS_DB.mgf.tsv0000644000000000017500000000000115006473454013424 0ustar root nf_output/UM-NPDC.mgf.tsv0000644000000000017500000000000115006473625013260 0ustar root nf_output/CMMC-REFRAME-POSITIVE-LIBRARY.mgf.tsv0000644000000000017500000000000115006473632016353 0ustar root nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000017500000000000115006473632014134 0ustar root nf_output/clustering/0000755000000000017500000000000015006473536013100 5ustar rootnf_output/clustering/clustersummary.tsv0000644000000000017500000017575015006473500016743 0ustar rootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean 1 17 153.433 1 153.433 0 0.0 2 5 151.098 1 151.098 0 0.0 3 2 153.091 1 153.091 0 0.0 5 2 154.992 1 154.992 0 0.0 8 10 158.085 1 158.085 0 0.0 10 4 158.995 1 158.995 0 0.0 11 28 161.065 1 161.065 0 0.0 14 4 161.132 1 161.132 0 0.0 15 20 162.994 1 162.994 0 0.0 16 2 163.109 1 163.109 0 0.0 17 167 163.098 1 163.098 0 0.0 18 2 163.99 1 163.99 0 0.0 21 31 164.118 1 164.118 0 0.0 22 11 165.113 1 165.113 0 0.0 23 5 165.991 1 165.991 0 0.0 25 6 166.122 1 166.122 0 0.0 27 6 332.143 2 166.571 0 0.0 28 46 167.116 1 167.116 0 0.0 30 11 167.148 1 167.148 0 0.0 32 4 167.154 1 167.154 0 0.0 33 5 167.154 1 167.154 0 0.0 34 12 169.097 1 169.097 0 0.0 35 2 168.057 1 168.057 0 0.0 37 9 169.134 1 169.134 0 0.0 38 2 170.091 1 170.091 0 0.0 39 3 170.117 1 170.117 0 0.0 40 25 171.065 1 171.065 0 0.0 42 2 172.17 1 172.17 0 0.0 43 2 172.169 1 172.169 0 0.0 45 3 173.078 1 173.078 0 0.0 47 5 174.128 1 174.128 0 0.0 50 2 174.957 1 174.957 0 0.0 51 14 176.098 1 176.098 0 0.0 52 4 176.057 1 176.057 0 0.0 53 35 176.118 1 176.118 0 0.0 54 10 176.972 1 176.972 0 0.0 55 7 177.136 1 177.136 0 0.0 56 4 177.091 1 177.091 0 0.0 58 3 178.123 1 178.123 0 0.0 60 5 178.952 1 178.952 0 0.0 61 137 179.093 1 179.093 0 0.0 63 8 179.127 1 179.127 0 0.0 64 7 179.152 1 179.152 0 0.0 67 56 181.105 1 181.105 0 0.0 68 5 181.845 1 181.845 0 0.0 70 2 181.121 1 181.121 0 0.0 72 7 181.122 1 181.122 0 0.0 73 3 181.122 1 181.122 0 0.0 74 15 181.157 1 181.157 0 0.0 76 4 182.081 1 182.081 0 0.0 77 2 182.19 1 182.19 0 0.0 78 113 183.046 1 183.046 0 0.0 80 5 183.095 1 183.095 0 0.0 85 11 183.101 1 183.101 0 0.0 86 3 183.101 1 183.101 0 0.0 87 2 184.054 1 184.054 0 0.0 88 4 184.097 1 184.097 0 0.0 90 4 184.112 1 184.112 0 0.0 91 20 185.12 1 185.12 0 0.0 92 75 185.019 1 185.019 0 0.0 93 13 185.12 1 185.12 0 0.0 101 2 185.117 1 185.117 0 0.0 103 3 185.985 1 185.985 0 0.0 104 5 186.185 1 186.185 0 0.0 106 10 186.959 1 186.959 0 0.0 107 16 187.05 1 187.05 0 0.0 108 11 187.05 1 187.05 0 0.0 119 2 187.096 1 187.096 0 0.0 121 3 188.037 1 188.037 0 0.0 122 2 188.071 1 188.071 0 0.0 123 18 188.092 1 188.092 0 0.0 127 3 188.128 1 188.128 0 0.0 128 18 189.59 1 189.59 0 0.0 129 82 189.113 1 189.113 0 0.0 130 3 189.127 1 189.127 0 0.0 133 3 190.05 1 190.05 0 0.0 137 109 190.108 1 190.108 0 0.0 139 3 190.979 1 190.979 0 0.0 140 4 191.129 1 191.129 0 0.0 141 10 191.085 1 191.085 0 0.0 142 3 191.085 1 191.085 0 0.0 143 44 191.175 1 191.175 0 0.0 144 48 193.48 1 193.48 0 0.0 146 7 191.162 1 191.162 0 0.0 147 103 192.124 1 192.124 0 0.0 149 7 192.138 1 192.138 0 0.0 150 3 193.072 1 193.072 0 0.0 151 8 193.138 1 193.138 0 0.0 152 3 193.159 1 193.159 0 0.0 153 121 194.117 1 194.117 0 0.0 154 2 194.092 1 194.092 0 0.0 155 79 194.117 1 194.117 0 0.0 158 5 194.129 1 194.129 0 0.0 161 15 194.14 1 194.14 0 0.0 162 4 195.052 1 195.052 0 0.0 163 29 195.118 1 195.118 0 0.0 164 3 195.062 1 195.062 0 0.0 165 8 195.136 1 195.136 0 0.0 166 4 195.138 1 195.138 0 0.0 167 4 195.138 1 195.138 0 0.0 168 5 195.138 1 195.138 0 0.0 170 3 195.174 1 195.174 0 0.0 171 13 195.949 1 195.949 0 0.0 172 5 195.993 1 195.993 0 0.0 173 2 196.133 1 196.133 0 0.0 176 98 197.14 1 197.14 0 0.0 177 78 197.128 1 197.128 0 0.0 178 3 197.117 1 197.117 0 0.0 179 2 197.117 1 197.117 0 0.0 180 2 197.19 1 197.19 0 0.0 181 3 394.179 2 197.589 0 0.0 182 2 198.149 1 198.149 0 0.0 183 2 198.149 1 198.149 0 0.0 184 10 198.6 1 198.6 0 0.0 185 391 199.155 1 199.155 0 0.0 186 160 199.154 1 199.154 0 0.0 187 5 199.152 1 199.152 0 0.0 188 3 199.146 1 199.146 0 0.0 189 5 200.107 1 200.107 0 0.0 190 4 200.139 1 200.139 0 0.0 191 4 200.165 1 200.165 0 0.0 192 6 200.201 1 200.201 0 0.0 193 8 200.201 1 200.201 0 0.0 196 2 201.069 1 201.069 0 0.0 197 8 201.113 1 201.113 0 0.0 198 2 201.112 1 201.112 0 0.0 200 2 202.107 1 202.107 0 0.0 201 181 202.108 1 202.108 0 0.0 208 11 204.841 1 204.841 0 0.0 209 4 203.034 1 203.034 0 0.0 210 30 203.12 1 203.12 0 0.0 211 3 203.139 1 203.139 0 0.0 212 7 204.736 1 204.736 0 0.0 213 5 204.121 1 204.121 0 0.0 214 16 204.098 1 204.098 0 0.0 215 5 204.102 1 204.102 0 0.0 217 2 204.123 1 204.123 0 0.0 218 3 204.124 1 204.124 0 0.0 220 7 205.088 1 205.088 0 0.0 221 4 205.072 1 205.072 0 0.0 223 79 206.14 1 206.14 0 0.0 224 3 206.154 1 206.154 0 0.0 225 5 207.017 1 207.017 0 0.0 226 128 207.032 1 207.032 0 0.0 227 93 207.139 1 207.139 0 0.0 228 3 207.149 1 207.149 0 0.0 229 8 207.144 1 207.144 0 0.0 230 21 207.158 1 207.158 0 0.0 233 2 208.054 1 208.054 0 0.0 237 41 209.004 1 209.004 0 0.0 240 2 209.138 1 209.138 0 0.0 241 11 209.139 1 209.139 0 0.0 242 8 209.154 1 209.154 0 0.0 243 30 209.188 1 209.188 0 0.0 249 2 210.17 1 210.17 0 0.0 250 587 211.142 1 211.142 0 0.0 251 89 211.143 1 211.143 0 0.0 252 29 211.141 1 211.141 0 0.0 253 183 211.144 1 211.144 0 0.0 254 2 211.133 1 211.133 0 0.0 255 13 211.152 1 211.152 0 0.0 258 2 212.164 1 212.164 0 0.0 260 5 213.081 1 213.081 0 0.0 261 5 213.101 1 213.101 0 0.0 262 2 213.087 1 213.087 0 0.0 263 7 213.121 1 213.121 0 0.0 264 17 215.737 1 215.737 0 0.0 265 4 213.148 1 213.148 0 0.0 266 2 213.148 1 213.148 0 0.0 268 23 213.281 1 213.281 0 0.0 269 10 214.074 1 214.074 0 0.0 270 12 214.084 1 214.084 0 0.0 272 8 214.976 1 214.976 0 0.0 273 232 215.117 1 215.117 0 0.0 274 2 215.102 1 215.102 0 0.0 275 9 215.118 1 215.118 0 0.0 276 35 215.118 1 215.118 0 0.0 286 6 215.126 1 215.126 0 0.0 287 5 215.128 1 215.128 0 0.0 289 2 215.175 1 215.175 0 0.0 290 2 216.11 1 216.11 0 0.0 291 2 216.196 1 216.196 0 0.0 292 9 433.439 2 217.219 0 0.0 293 169 217.117 1 217.117 0 0.0 294 2 217.105 1 217.105 0 0.0 295 4 217.105 1 217.105 0 0.0 298 2 217.119 1 217.119 0 0.0 299 5 217.128 1 217.128 0 0.0 300 17 218.918 1 218.918 0 0.0 301 5 217.159 1 217.159 0 0.0 302 23 217.445 1 217.445 0 0.0 303 2 218.139 1 218.139 0 0.0 304 2 218.139 1 218.139 0 0.0 306 10 219.105 1 219.105 0 0.0 307 10 219.191 1 219.191 0 0.0 308 4 219.138 1 219.138 0 0.0 310 8 219.211 1 219.211 0 0.0 311 4 219.972 1 219.972 0 0.0 312 5 220.083 1 220.083 0 0.0 313 3 220.118 1 220.118 0 0.0 314 4 220.133 1 220.133 0 0.0 315 136 221.098 1 221.098 0 0.0 316 3 221.096 1 221.096 0 0.0 318 7 221.153 1 221.153 0 0.0 319 3 221.153 1 221.153 0 0.0 320 101 222.968 1 222.968 0 0.0 321 2 222.135 1 222.135 0 0.0 325 4 223.069 1 223.069 0 0.0 326 134 223.099 1 223.099 0 0.0 328 79 223.07 1 223.07 0 0.0 333 8 223.063 1 223.063 0 0.0 337 2 223.063 1 223.063 0 0.0 343 2 223.063 1 223.063 0 0.0 345 4 223.064 1 223.064 0 0.0 352 11 223.064 1 223.064 0 0.0 359 7 223.093 1 223.093 0 0.0 373 10 223.988 1 223.988 0 0.0 374 23 224.063 1 224.063 0 0.0 378 3 449.781 2 225.39 0 0.0 379 87 226.929 1 226.929 0 0.0 382 3 449.115 2 225.057 0 0.0 383 37 226.046 1 226.046 0 0.0 384 6 226.699 1 226.699 0 0.0 385 4 225.196 1 225.196 0 0.0 395 2 226.064 1 226.064 0 0.0 397 10 226.816 1 226.816 0 0.0 398 72 226.882 1 226.882 0 0.0 400 4 227.039 1 227.039 0 0.0 401 13 227.022 1 227.022 0 0.0 413 2 227.022 1 227.022 0 0.0 447 6 227.16 1 227.16 0 0.0 449 8 227.098 1 227.098 0 0.0 450 2 227.128 1 227.128 0 0.0 451 8 227.709 1 227.709 0 0.0 452 3 227.148 1 227.148 0 0.0 453 8 227.156 1 227.156 0 0.0 454 2 227.164 1 227.164 0 0.0 456 2 227.175 1 227.175 0 0.0 457 5 454.143 2 227.571 0 0.0 458 4 228.086 1 228.086 0 0.0 460 69 228.294 1 228.294 0 0.0 461 5 228.159 1 228.159 0 0.0 462 4 228.425 1 228.425 0 0.0 463 2 228.232 1 228.232 0 0.0 485 2 228.232 1 228.232 0 0.0 492 2 229.079 1 229.079 0 0.0 493 3 229.135 1 229.135 0 0.0 495 19 229.25 1 229.25 0 0.0 496 2 229.142 1 229.142 0 0.0 498 6 230.428 1 230.428 0 0.0 499 2 229.143 1 229.143 0 0.0 500 2 229.143 1 229.143 0 0.0 502 3 229.195 1 229.195 0 0.0 503 16 230.144 1 230.144 0 0.0 504 5 230.175 1 230.175 0 0.0 505 2 230.175 1 230.175 0 0.0 509 29 230.248 1 230.248 0 0.0 510 5 230.89 1 230.89 0 0.0 511 24 231.141 1 231.141 0 0.0 513 4 231.179 1 231.179 0 0.0 514 2 231.135 1 231.135 0 0.0 517 2 231.138 1 231.138 0 0.0 524 16 233.115 1 233.115 0 0.0 527 25 235.088 1 235.088 0 0.0 529 3 233.162 1 233.162 0 0.0 530 3 233.128 1 233.128 0 0.0 531 3 233.149 1 233.149 0 0.0 532 6 233.153 1 233.153 0 0.0 535 16 239.394 1 239.394 0 0.0 536 113 234.097 1 234.097 0 0.0 541 3 234.134 1 234.134 0 0.0 542 2 234.149 1 234.149 0 0.0 545 5 234.162 1 234.162 0 0.0 546 110 235.154 1 235.154 0 0.0 547 11 235.167 1 235.167 0 0.0 548 4 469.255 2 235.127 0 0.0 549 3 235.133 1 235.133 0 0.0 550 3 235.148 1 235.148 0 0.0 551 87 236.431 1 236.431 0 0.0 555 4 471.321 2 236.16 0 0.0 559 18 236.938 1 236.938 0 0.0 560 6 237.071 1 237.071 0 0.0 562 37 237.136 1 237.136 0 0.0 563 3 237.119 1 237.119 0 0.0 564 4 237.135 1 237.135 0 0.0 570 4 237.148 1 237.148 0 0.0 571 3 237.148 1 237.148 0 0.0 572 2 237.148 1 237.148 0 0.0 573 9 237.173 1 237.173 0 0.0 574 2 237.185 1 237.185 0 0.0 576 2 237.185 1 237.185 0 0.0 577 14 237.221 1 237.221 0 0.0 578 3 238.093 1 238.093 0 0.0 580 3 238.098 1 238.098 0 0.0 584 6 238.201 1 238.201 0 0.0 587 8 238.216 1 238.216 0 0.0 590 34 239.127 1 239.127 0 0.0 592 17 239.375 1 239.375 0 0.0 595 69 240.445 1 240.445 0 0.0 632 2 239.095 1 239.095 0 0.0 652 4 239.137 1 239.137 0 0.0 653 10 239.143 1 239.143 0 0.0 654 4 240.14 1 240.14 0 0.0 656 13 240.932 1 240.932 0 0.0 658 2 240.181 1 240.181 0 0.0 659 2 240.181 1 240.181 0 0.0 660 3 241.089 1 241.089 0 0.0 661 8 242.77 1 242.77 0 0.0 662 2 241.143 1 241.143 0 0.0 663 17 241.174 1 241.174 0 0.0 664 5 241.178 1 241.178 0 0.0 665 2 241.18 1 241.18 0 0.0 667 7 241.18 1 241.18 0 0.0 671 5 241.884 1 241.884 0 0.0 674 15 242.13 1 242.13 0 0.0 675 4 242.175 1 242.175 0 0.0 676 7 242.281 1 242.281 0 0.0 679 5 243.088 1 243.088 0 0.0 680 2 243.134 1 243.134 0 0.0 681 91 245.125 1 245.125 0 0.0 682 3 243.195 1 243.195 0 0.0 683 6 244.093 1 244.093 0 0.0 684 5 244.19 1 244.19 0 0.0 687 789 245.128 1 245.128 0 0.0 688 6 245.099 1 245.099 0 0.0 690 2 246.17 1 246.17 0 0.0 691 4 246.17 1 246.17 0 0.0 693 6 246.243 1 246.243 0 0.0 694 3 492.153 2 246.576 0 0.0 695 7 247.12 1 247.12 0 0.0 696 2 247.14 1 247.14 0 0.0 697 2 247.154 1 247.154 0 0.0 698 5 247.166 1 247.166 0 0.0 700 3 247.206 1 247.206 0 0.0 701 2 247.227 1 247.227 0 0.0 704 4 248.091 1 248.091 0 0.0 712 4 248.9 1 248.9 0 0.0 713 93 249.159 1 249.159 0 0.0 715 10 249.229 1 249.229 0 0.0 716 3 249.123 1 249.123 0 0.0 717 4 249.123 1 249.123 0 0.0 720 5 249.124 1 249.124 0 0.0 721 5 249.135 1 249.135 0 0.0 723 5 249.154 1 249.154 0 0.0 729 34 250.681 1 250.681 0 0.0 730 61 252.253 1 252.253 0 0.0 731 41 252.788 1 252.788 0 0.0 734 4 250.112 1 250.112 0 0.0 746 8 250.216 1 250.216 0 0.0 747 3 250.987 1 250.987 0 0.0 749 4 251.047 1 251.047 0 0.0 750 11 251.104 1 251.104 0 0.0 751 11 251.17 1 251.17 0 0.0 752 9 251.097 1 251.097 0 0.0 755 27 251.132 1 251.132 0 0.0 758 2 251.151 1 251.151 0 0.0 763 4 251.192 1 251.192 0 0.0 765 15 251.185 1 251.185 0 0.0 768 5 502.323 2 251.661 0 0.0 769 2 252.072 1 252.072 0 0.0 773 2 252.217 1 252.217 0 0.0 775 3 252.217 1 252.217 0 0.0 781 5 252.243 1 252.243 0 0.0 782 13 253.1 1 253.1 0 0.0 784 8 255.186 1 255.186 0 0.0 785 17 254.236 1 254.236 0 0.0 786 22 253.178 1 253.178 0 0.0 789 2 253.169 1 253.169 0 0.0 792 58 253.935 1 253.935 0 0.0 793 5 253.18 1 253.18 0 0.0 794 22 253.285 1 253.285 0 0.0 801 8 255.089 1 255.089 0 0.0 803 2 255.055 1 255.055 0 0.0 804 5 255.084 1 255.084 0 0.0 805 5 255.117 1 255.117 0 0.0 809 4 255.161 1 255.161 0 0.0 810 2 255.159 1 255.159 0 0.0 815 5 255.195 1 255.195 0 0.0 817 2 255.195 1 255.195 0 0.0 818 3 255.944 1 255.944 0 0.0 819 3 256.1 1 256.1 0 0.0 820 2 256.108 1 256.108 0 0.0 821 2 256.112 1 256.112 0 0.0 822 2 256.154 1 256.154 0 0.0 823 2 256.155 1 256.155 0 0.0 836 10 256.263 1 256.263 0 0.0 837 3 257.103 1 257.103 0 0.0 840 2 257.121 1 257.121 0 0.0 842 2 257.138 1 257.138 0 0.0 843 2 257.15 1 257.15 0 0.0 844 2 257.15 1 257.15 0 0.0 846 2 257.172 1 257.172 0 0.0 847 2 257.175 1 257.175 0 0.0 848 4 257.19 1 257.19 0 0.0 849 5 257.211 1 257.211 0 0.0 850 2 257.211 1 257.211 0 0.0 851 2 257.247 1 257.247 0 0.0 852 3 515.331 2 258.165 0 0.0 859 2 258.206 1 258.206 0 0.0 860 3 258.206 1 258.206 0 0.0 864 2 258.206 1 258.206 0 0.0 866 2 258.206 1 258.206 0 0.0 868 2 258.206 1 258.206 0 0.0 872 17 258.279 1 258.279 0 0.0 873 47 259.105 1 259.105 0 0.0 874 45 259.096 1 259.096 0 0.0 875 11 259.117 1 259.117 0 0.0 876 74 259.108 1 259.108 0 0.0 878 2 259.154 1 259.154 0 0.0 882 7 259.205 1 259.205 0 0.0 884 2 518.309 2 259.654 0 0.0 887 6 260.498 1 260.498 0 0.0 895 7 260.201 1 260.201 0 0.0 896 5 260.222 1 260.222 0 0.0 897 4 261.057 1 261.057 0 0.0 898 4 261.104 1 261.104 0 0.0 900 7 261.126 1 261.126 0 0.0 901 2 261.114 1 261.114 0 0.0 902 5 261.142 1 261.142 0 0.0 903 15 261.217 1 261.217 0 0.0 904 67 264.375 1 264.375 0 0.0 906 18 262.763 1 262.763 0 0.0 913 2 262.165 1 262.165 0 0.0 915 6 262.216 1 262.216 0 0.0 916 7 263.21 1 263.21 0 0.0 917 21 263.137 1 263.137 0 0.0 918 35 263.133 1 263.133 0 0.0 919 3 263.092 1 263.092 0 0.0 921 2 263.096 1 263.096 0 0.0 922 3 263.096 1 263.096 0 0.0 923 2 263.096 1 263.096 0 0.0 924 7 263.118 1 263.118 0 0.0 926 8 263.163 1 263.163 0 0.0 933 2 264.122 1 264.122 0 0.0 934 2 264.122 1 264.122 0 0.0 936 6 264.163 1 264.163 0 0.0 942 3 265.125 1 265.125 0 0.0 943 3 265.097 1 265.097 0 0.0 945 54 265.127 1 265.127 0 0.0 946 14 265.111 1 265.111 0 0.0 950 3 265.139 1 265.139 0 0.0 960 144 268.186 1 268.186 0 0.0 965 2 266.099 1 266.099 0 0.0 966 3 266.107 1 266.107 0 0.0 967 2 266.138 1 266.138 0 0.0 968 7 266.857 1 266.857 0 0.0 969 2 266.172 1 266.172 0 0.0 973 3 532.223 2 266.611 0 0.0 974 26 267.125 1 267.125 0 0.0 979 3 267.133 1 267.133 0 0.0 981 6 267.145 1 267.145 0 0.0 983 7 267.172 1 267.172 0 0.0 985 2 267.195 1 267.195 0 0.0 991 8 268.154 1 268.154 0 0.0 992 3 268.19 1 268.19 0 0.0 993 2 268.212 1 268.212 0 0.0 994 6 268.889 1 268.889 0 0.0 995 17 269.111 1 269.111 0 0.0 999 4 270.693 1 270.693 0 0.0 1001 9 270.984 1 270.984 0 0.0 1002 6 269.211 1 269.211 0 0.0 1003 4 269.211 1 269.211 0 0.0 1004 6 270.849 1 270.849 0 0.0 1009 6 270.282 1 270.282 0 0.0 1010 4 271.128 1 271.128 0 0.0 1011 4 271.085 1 271.085 0 0.0 1012 2 271.086 1 271.086 0 0.0 1014 2 271.107 1 271.107 0 0.0 1015 8 271.153 1 271.153 0 0.0 1018 2 271.169 1 271.169 0 0.0 1024 26 271.391 1 271.391 0 0.0 1025 3 271.179 1 271.179 0 0.0 1026 7 273.094 1 273.094 0 0.0 1027 2 271.19 1 271.19 0 0.0 1028 2 271.226 1 271.226 0 0.0 1031 8 271.916 1 271.916 0 0.0 1033 7 272.19 1 272.19 0 0.0 1035 5 272.201 1 272.201 0 0.0 1038 2 272.221 1 272.221 0 0.0 1039 2 272.221 1 272.221 0 0.0 1041 3 272.229 1 272.229 0 0.0 1048 2 272.222 1 272.222 0 0.0 1054 3 272.258 1 272.258 0 0.0 1055 3 272.258 1 272.258 0 0.0 1061 6 273.167 1 273.167 0 0.0 1066 2 273.169 1 273.169 0 0.0 1067 2 273.181 1 273.181 0 0.0 1071 5 273.188 1 273.188 0 0.0 1072 2 273.967 1 273.967 0 0.0 1075 3 273.185 1 273.185 0 0.0 1076 2 273.185 1 273.185 0 0.0 1080 2 273.253 1 273.253 0 0.0 1082 3 274.077 1 274.077 0 0.0 1083 3 274.165 1 274.165 0 0.0 1085 3 274.191 1 274.191 0 0.0 1092 2 274.201 1 274.201 0 0.0 1100 91 274.274 1 274.274 0 0.0 1108 2 275.106 1 275.106 0 0.0 1109 4 275.11 1 275.11 0 0.0 1117 3 275.14 1 275.14 0 0.0 1119 5 275.155 1 275.155 0 0.0 1124 2 275.164 1 275.164 0 0.0 1125 2 275.167 1 275.167 0 0.0 1126 2 275.189 1 275.189 0 0.0 1127 96 278.259 1 278.259 0 0.0 1128 3 275.2 1 275.2 0 0.0 1129 8 275.2 1 275.2 0 0.0 1134 10 275.638 1 275.638 0 0.0 1135 2 275.221 1 275.221 0 0.0 1136 7 276.108 1 276.108 0 0.0 1137 22 276.119 1 276.119 0 0.0 1140 7 277.113 1 277.113 0 0.0 1141 6 551.309 2 276.154 0 0.0 1148 2 277.019 1 277.019 0 0.0 1149 3 277.103 1 277.103 0 0.0 1152 28 277.134 1 277.134 0 0.0 1154 2 277.118 1 277.118 0 0.0 1158 2 277.128 1 277.128 0 0.0 1166 4 277.168 1 277.168 0 0.0 1170 42 279.098 1 279.098 0 0.0 1174 30 279.159 1 279.159 0 0.0 1177 2 277.179 1 277.179 0 0.0 1181 5 277.201 1 277.201 0 0.0 1183 3 278.139 1 278.139 0 0.0 1184 3 278.139 1 278.139 0 0.0 1185 5 279.722 1 279.722 0 0.0 1187 14 279.611 1 279.611 0 0.0 1189 39 279.127 1 279.127 0 0.0 1190 8 279.091 1 279.091 0 0.0 1192 3 279.112 1 279.112 0 0.0 1197 19 279.16 1 279.16 0 0.0 1198 3 279.133 1 279.133 0 0.0 1199 6 279.152 1 279.152 0 0.0 1200 40 281.049 1 281.049 0 0.0 1201 6 279.134 1 279.134 0 0.0 1204 3 279.134 1 279.134 0 0.0 1206 12 280.852 1 280.852 0 0.0 1207 3 279.135 1 279.135 0 0.0 1208 3 279.136 1 279.136 0 0.0 1215 4 279.171 1 279.171 0 0.0 1216 77 281.991 1 281.991 0 0.0 1217 5 279.202 1 279.202 0 0.0 1218 2 280.806 1 280.806 0 0.0 1219 5 280.136 1 280.136 0 0.0 1221 2 280.19 1 280.19 0 0.0 1229 18 281.096 1 281.096 0 0.0 1230 6 281.127 1 281.127 0 0.0 1232 144 281.051 1 281.051 0 0.0 1242 4 281.099 1 281.099 0 0.0 1251 9 281.138 1 281.138 0 0.0 1252 4 281.159 1 281.159 0 0.0 1253 5 281.153 1 281.153 0 0.0 1261 12 282.753 1 282.753 0 0.0 1264 2 282.118 1 282.118 0 0.0 1265 3 282.144 1 282.144 0 0.0 1266 2 282.133 1 282.133 0 0.0 1267 7 563.307 2 282.153 0 0.0 1271 2 282.185 1 282.185 0 0.0 1272 2 282.191 1 282.191 0 0.0 1277 3 282.279 1 282.279 0 0.0 1278 5 282.91 1 282.91 0 0.0 1280 3 283.078 1 283.078 0 0.0 1281 13 283.117 1 283.117 0 0.0 1285 2 565.343 2 283.171 0 0.0 1286 20 283.95 1 283.95 0 0.0 1287 18 283.669 1 283.669 0 0.0 1290 3 283.19 1 283.19 0 0.0 1296 3 283.479 1 283.479 0 0.0 1299 6 566.195 2 283.597 0 0.0 1300 4 567.267 2 284.133 0 0.0 1301 3 284.134 1 284.134 0 0.0 1302 5 284.979 1 284.979 0 0.0 1303 2 284.184 1 284.184 0 0.0 1312 7 284.295 1 284.295 0 0.0 1313 2 284.295 1 284.295 0 0.0 1318 6 285.123 1 285.123 0 0.0 1323 6 285.111 1 285.111 0 0.0 1333 3 285.206 1 285.206 0 0.0 1334 2 285.205 1 285.205 0 0.0 1336 3 286.686 1 286.686 0 0.0 1337 7 286.96 1 286.96 0 0.0 1338 10 285.29 1 285.29 0 0.0 1342 11 573.115 2 287.057 0 0.0 1361 3 286.237 1 286.237 0 0.0 1363 2 286.237 1 286.237 0 0.0 1384 3 287.069 1 287.069 0 0.0 1385 4 287.125 1 287.125 0 0.0 1388 2 288.33 1 288.33 0 0.0 1392 2 287.164 1 287.164 0 0.0 1394 18 288.019 1 288.019 0 0.0 1396 3 287.2 1 287.2 0 0.0 1397 72 290.633 1 290.633 0 0.0 1398 6 287.983 1 287.983 0 0.0 1402 2 287.233 1 287.233 0 0.0 1403 6 287.48 1 287.48 0 0.0 1404 4 287.921 1 287.921 0 0.0 1405 6 287.889 1 287.889 0 0.0 1410 4 288.195 1 288.195 0 0.0 1411 11 288.21 1 288.21 0 0.0 1429 12 288.277 1 288.277 0 0.0 1430 2 288.253 1 288.253 0 0.0 1434 2 288.253 1 288.253 0 0.0 1441 12 289.054 1 289.054 0 0.0 1444 2 289.089 1 289.089 0 0.0 1445 4 289.089 1 289.089 0 0.0 1450 2 289.134 1 289.134 0 0.0 1452 3 289.12 1 289.12 0 0.0 1455 4 289.176 1 289.176 0 0.0 1456 2 289.143 1 289.143 0 0.0 1457 2 289.146 1 289.146 0 0.0 1461 8 289.188 1 289.188 0 0.0 1470 7 289.322 1 289.322 0 0.0 1475 2 289.248 1 289.248 0 0.0 1476 4 289.889 1 289.889 0 0.0 1477 3 290.045 1 290.045 0 0.0 1478 2 290.171 1 290.171 0 0.0 1479 4 290.196 1 290.196 0 0.0 1480 3 290.269 1 290.269 0 0.0 1481 28 291.143 1 291.143 0 0.0 1482 7 291.125 1 291.125 0 0.0 1483 4 291.126 1 291.126 0 0.0 1485 3 291.135 1 291.135 0 0.0 1489 2 581.319 2 291.159 0 0.0 1491 3 291.173 1 291.173 0 0.0 1493 9 291.251 1 291.251 0 0.0 1496 2 291.214 1 291.214 0 0.0 1506 10 293.044 1 293.044 0 0.0 1508 3 292.501 1 292.501 0 0.0 1510 5 291.24 1 291.24 0 0.0 1515 6 292.808 1 292.808 0 0.0 1516 3 582.303 2 291.651 0 0.0 1518 3 292.085 1 292.085 0 0.0 1519 3 292.118 1 292.118 0 0.0 1520 4 292.211 1 292.211 0 0.0 1522 2 292.227 1 292.227 0 0.0 1523 6 584.205 2 292.602 0 0.0 1524 22 293.136 1 293.136 0 0.0 1525 19 293.137 1 293.137 0 0.0 1526 8 293.106 1 293.106 0 0.0 1528 4 293.135 1 293.135 0 0.0 1529 3 293.135 1 293.135 0 0.0 1530 2 293.179 1 293.179 0 0.0 1531 6 293.147 1 293.147 0 0.0 1532 4 294.918 1 294.918 0 0.0 1533 2 293.15 1 293.15 0 0.0 1538 3 293.153 1 293.153 0 0.0 1541 2 293.174 1 293.174 0 0.0 1551 2 293.174 1 293.174 0 0.0 1552 2 293.174 1 293.174 0 0.0 1554 3 585.371 2 293.185 0 0.0 1569 5 294.116 1 294.116 0 0.0 1571 3 294.154 1 294.154 0 0.0 1575 3 294.238 1 294.238 0 0.0 1576 4 294.227 1 294.227 0 0.0 1585 62 294.939 1 294.939 0 0.0 1599 32 295.12 1 295.12 0 0.0 1600 189 297.073 1 297.073 0 0.0 1601 4 295.664 1 295.664 0 0.0 1602 12 295.178 1 295.178 0 0.0 1605 22 297.058 1 297.058 0 0.0 1606 3 295.164 1 295.164 0 0.0 1608 3 295.169 1 295.169 0 0.0 1610 34 297.07 1 297.07 0 0.0 1611 104 296.705 1 296.705 0 0.0 1612 6 295.19 1 295.19 0 0.0 1613 6 295.206 1 295.206 0 0.0 1616 3 295.226 1 295.226 0 0.0 1618 3 296.135 1 296.135 0 0.0 1619 2 296.161 1 296.161 0 0.0 1620 11 297.325 1 297.325 0 0.0 1621 5 591.359 2 296.179 0 0.0 1625 9 296.243 1 296.243 0 0.0 1629 72 297.093 1 297.093 0 0.0 1630 28 297.089 1 297.089 0 0.0 1631 6 297.231 1 297.231 0 0.0 1632 8 297.12 1 297.12 0 0.0 1634 63 297.12 1 297.12 0 0.0 1635 6 297.082 1 297.082 0 0.0 1638 3 297.082 1 297.082 0 0.0 1642 11 297.082 1 297.082 0 0.0 1643 4 297.082 1 297.082 0 0.0 1649 3 297.082 1 297.082 0 0.0 1657 6 297.082 1 297.082 0 0.0 1674 2 297.082 1 297.082 0 0.0 1676 4 297.082 1 297.082 0 0.0 1677 3 297.1 1 297.1 0 0.0 1686 2 297.082 1 297.082 0 0.0 1729 2 297.083 1 297.083 0 0.0 1744 6 297.189 1 297.189 0 0.0 1747 7 297.374 1 297.374 0 0.0 1753 2 298.222 1 298.222 0 0.0 1764 3 298.346 1 298.346 0 0.0 1773 3 298.346 1 298.346 0 0.0 1793 2 298.346 1 298.346 0 0.0 1810 3 298.347 1 298.347 0 0.0 1844 2 298.347 1 298.347 0 0.0 1876 3 299.11 1 299.11 0 0.0 1880 3 299.153 1 299.153 0 0.0 1887 2 299.185 1 299.185 0 0.0 1888 6 299.2 1 299.2 0 0.0 1889 2 299.221 1 299.221 0 0.0 1891 5 299.2 1 299.2 0 0.0 1893 8 299.2 1 299.2 0 0.0 1896 2 299.201 1 299.201 0 0.0 1903 3 299.254 1 299.254 0 0.0 1904 3 299.221 1 299.221 0 0.0 1910 4 598.319 2 299.659 0 0.0 1911 43 300.369 1 300.369 0 0.0 2004 8 300.201 1 300.201 0 0.0 2013 2 300.217 1 300.217 0 0.0 2061 2 301.147 1 301.147 0 0.0 2064 3 301.18 1 301.18 0 0.0 2065 3 601.367 2 301.183 0 0.0 2066 82 305.65 1 305.65 0 0.0 2068 8 301.285 1 301.285 0 0.0 2070 5 302.071 1 302.071 0 0.0 2071 3 302.084 1 302.084 0 0.0 2072 13 302.155 1 302.155 0 0.0 2073 8 603.387 2 302.193 0 0.0 2076 2 302.196 1 302.196 0 0.0 2077 3 302.196 1 302.196 0 0.0 2078 2 302.196 1 302.196 0 0.0 2083 5 302.211 1 302.211 0 0.0 2102 2 302.269 1 302.269 0 0.0 2103 13 302.305 1 302.305 0 0.0 2104 5 303.135 1 303.135 0 0.0 2108 3 303.137 1 303.137 0 0.0 2109 6 304.118 1 304.118 0 0.0 2111 2 304.165 1 304.165 0 0.0 2120 3 304.212 1 304.212 0 0.0 2122 3 304.235 1 304.235 0 0.0 2129 14 304.297 1 304.297 0 0.0 2130 3 304.284 1 304.284 0 0.0 2132 3 304.284 1 304.284 0 0.0 2133 96 304.299 1 304.299 0 0.0 2136 12 304.299 1 304.299 0 0.0 2164 2 304.3 1 304.3 0 0.0 2177 4 608.385 2 304.692 0 0.0 2179 5 305.081 1 305.081 0 0.0 2180 38 305.155 1 305.155 0 0.0 2192 5 305.174 1 305.174 0 0.0 2194 3 305.174 1 305.174 0 0.0 2195 24 306.562 1 306.562 0 0.0 2198 2 305.247 1 305.247 0 0.0 2199 3 306.163 1 306.163 0 0.0 2200 2 306.29 1 306.29 0 0.0 2201 3 613.159 2 307.079 0 0.0 2202 3 307.097 1 307.097 0 0.0 2203 2 307.112 1 307.112 0 0.0 2204 3 307.114 1 307.114 0 0.0 2205 38 307.139 1 307.139 0 0.0 2206 9 308.901 1 308.901 0 0.0 2207 3 307.13 1 307.13 0 0.0 2213 3 307.132 1 307.132 0 0.0 2214 35 309.812 1 309.812 0 0.0 2215 3 307.177 1 307.177 0 0.0 2216 3 307.166 1 307.166 0 0.0 2217 4 307.168 1 307.168 0 0.0 2222 16 307.48 1 307.48 0 0.0 2224 16 307.221 1 307.221 0 0.0 2226 3 307.189 1 307.189 0 0.0 2229 2 307.189 1 307.189 0 0.0 2239 3 307.19 1 307.19 0 0.0 2244 2 308.113 1 308.113 0 0.0 2247 2 308.258 1 308.258 0 0.0 2248 3 308.259 1 308.259 0 0.0 2253 3 616.309 2 308.654 0 0.0 2254 13 309.123 1 309.123 0 0.0 2255 37 309.203 1 309.203 0 0.0 2257 3 309.135 1 309.135 0 0.0 2263 3 309.169 1 309.169 0 0.0 2264 5 309.173 1 309.173 0 0.0 2280 2 309.205 1 309.205 0 0.0 2283 2 309.206 1 309.206 0 0.0 2284 2 309.208 1 309.208 0 0.0 2285 4 618.339 2 309.669 0 0.0 2286 3 618.361 2 309.68 0 0.0 2287 2 310.111 1 310.111 0 0.0 2290 2 311.031 1 311.031 0 0.0 2291 2 311.05 1 311.05 0 0.0 2293 24 311.118 1 311.118 0 0.0 2304 8 311.126 1 311.126 0 0.0 2329 2 311.148 1 311.148 0 0.0 2334 4 311.164 1 311.164 0 0.0 2336 31 313.363 1 313.363 0 0.0 2337 2 311.185 1 311.185 0 0.0 2338 5 311.185 1 311.185 0 0.0 2344 5 311.777 1 311.777 0 0.0 2351 2 311.257 1 311.257 0 0.0 2354 11 312.137 1 312.137 0 0.0 2361 2 312.166 1 312.166 0 0.0 2362 2 312.196 1 312.196 0 0.0 2367 2 312.23 1 312.23 0 0.0 2368 5 312.326 1 312.326 0 0.0 2369 2 313.082 1 313.082 0 0.0 2370 4 313.121 1 313.121 0 0.0 2451 2 313.179 1 313.179 0 0.0 2452 15 313.179 1 313.179 0 0.0 2454 2 313.18 1 313.18 0 0.0 2456 6 313.179 1 313.179 0 0.0 2460 4 313.18 1 313.18 0 0.0 2466 2 313.18 1 313.18 0 0.0 2467 2 313.192 1 313.192 0 0.0 2470 2 313.2 1 313.2 0 0.0 2474 3 626.215 2 313.607 0 0.0 2479 5 314.193 1 314.193 0 0.0 2486 19 316.384 1 316.384 0 0.0 2487 3 314.211 1 314.211 0 0.0 2521 3 315.084 1 315.084 0 0.0 2522 3 315.097 1 315.097 0 0.0 2524 15 315.133 1 315.133 0 0.0 2526 6 315.128 1 315.128 0 0.0 2528 5 315.134 1 315.134 0 0.0 2529 3 315.135 1 315.135 0 0.0 2535 6 315.19 1 315.19 0 0.0 2537 2 629.373 2 315.186 0 0.0 2540 49 316.457 1 316.457 0 0.0 2541 5 315.195 1 315.195 0 0.0 2542 6 315.195 1 315.195 0 0.0 2547 2 315.195 1 315.195 0 0.0 2548 8 315.195 1 315.195 0 0.0 2557 2 315.21 1 315.21 0 0.0 2560 5 315.253 1 315.253 0 0.0 2561 2 315.264 1 315.264 0 0.0 2563 2 316.14 1 316.14 0 0.0 2568 2 316.248 1 316.248 0 0.0 2573 11 316.384 1 316.384 0 0.0 2577 2 317.05 1 317.05 0 0.0 2581 4 317.141 1 317.141 0 0.0 2582 8 317.15 1 317.15 0 0.0 2584 2 317.158 1 317.158 0 0.0 2590 5 317.174 1 317.174 0 0.0 2591 4 317.174 1 317.174 0 0.0 2593 2 317.195 1 317.195 0 0.0 2595 77 320.039 1 320.039 0 0.0 2596 2 317.211 1 317.211 0 0.0 2599 2 317.211 1 317.211 0 0.0 2602 4 318.273 1 318.273 0 0.0 2604 4 318.166 1 318.166 0 0.0 2605 3 318.181 1 318.181 0 0.0 2606 5 635.385 2 318.192 0 0.0 2609 7 318.269 1 318.269 0 0.0 2611 2 318.264 1 318.264 0 0.0 2612 4 319.104 1 319.104 0 0.0 2614 4 318.3 1 318.3 0 0.0 2615 2 318.3 1 318.3 0 0.0 2622 4 319.129 1 319.129 0 0.0 2625 3 319.136 1 319.136 0 0.0 2626 23 319.157 1 319.157 0 0.0 2627 6 319.181 1 319.181 0 0.0 2629 5 319.157 1 319.157 0 0.0 2631 27 321.178 1 321.178 0 0.0 2633 3 319.19 1 319.19 0 0.0 2635 2 319.2 1 319.2 0 0.0 2636 77 320.707 1 320.707 0 0.0 2648 2 319.27 1 319.27 0 0.0 2653 5 320.16 1 320.16 0 0.0 2654 3 320.179 1 320.179 0 0.0 2656 4 639.361 2 320.18 0 0.0 2673 2 321.112 1 321.112 0 0.0 2675 54 321.15 1 321.15 0 0.0 2680 5 321.148 1 321.148 0 0.0 2681 5 321.148 1 321.148 0 0.0 2682 5 321.156 1 321.156 0 0.0 2683 3 321.165 1 321.165 0 0.0 2688 3 321.182 1 321.182 0 0.0 2699 8 321.242 1 321.242 0 0.0 2701 3 322.128 1 322.128 0 0.0 2702 4 643.369 2 322.184 0 0.0 2706 2 322.186 1 322.186 0 0.0 2710 3 643.389 2 322.194 0 0.0 2712 3 643.413 2 322.206 0 0.0 2722 2 322.31 1 322.31 0 0.0 2724 2 645.131 2 323.065 0 0.0 2725 2 323.106 1 323.106 0 0.0 2726 39 323.138 1 323.138 0 0.0 2727 5 323.122 1 323.122 0 0.0 2733 2 323.143 1 323.143 0 0.0 2735 7 323.154 1 323.154 0 0.0 2736 2 323.17 1 323.17 0 0.0 2754 2 324.109 1 324.109 0 0.0 2755 3 324.137 1 324.137 0 0.0 2765 2 324.274 1 324.274 0 0.0 2766 2 324.274 1 324.274 0 0.0 2769 9 325.024 1 325.024 0 0.0 2770 6 326.359 1 326.359 0 0.0 2771 3 325.092 1 325.092 0 0.0 2772 2 325.087 1 325.087 0 0.0 2773 29 325.122 1 325.122 0 0.0 2775 3 325.126 1 325.126 0 0.0 2777 3 325.14 1 325.14 0 0.0 2786 4 325.231 1 325.231 0 0.0 2792 29 327.28 1 327.28 0 0.0 2795 4 325.206 1 325.206 0 0.0 2797 3 325.235 1 325.235 0 0.0 2811 4 326.123 1 326.123 0 0.0 2812 7 326.202 1 326.202 0 0.0 2816 2 326.269 1 326.269 0 0.0 2820 11 326.941 1 326.941 0 0.0 2821 13 327.892 1 327.892 0 0.0 2822 126 327.038 1 327.038 0 0.0 2823 2 327.078 1 327.078 0 0.0 2824 7 327.125 1 327.125 0 0.0 2826 7 328.297 1 328.297 0 0.0 2827 2 327.175 1 327.175 0 0.0 2832 3 327.214 1 327.214 0 0.0 2833 2 327.235 1 327.235 0 0.0 2836 8 328.476 1 328.476 0 0.0 2841 2 327.25 1 327.25 0 0.0 2851 13 328.222 1 328.222 0 0.0 2852 6 655.275 2 328.137 0 0.0 2853 2 328.16 1 328.16 0 0.0 2854 4 328.191 1 328.191 0 0.0 2855 2 328.191 1 328.191 0 0.0 2856 3 328.211 1 328.211 0 0.0 2859 3 328.215 1 328.215 0 0.0 2866 2 328.248 1 328.248 0 0.0 2875 11 329.113 1 329.113 0 0.0 2876 3 329.217 1 329.217 0 0.0 2877 3 329.174 1 329.174 0 0.0 2880 2 657.367 2 329.183 0 0.0 2886 6 329.316 1 329.316 0 0.0 2888 8 330.187 1 330.187 0 0.0 2890 4 330.186 1 330.186 0 0.0 2891 6 330.206 1 330.206 0 0.0 2895 23 333.045 1 333.045 0 0.0 2896 3 330.227 1 330.227 0 0.0 2906 8 330.333 1 330.333 0 0.0 2920 2 331.14 1 331.14 0 0.0 2921 4 331.18 1 331.18 0 0.0 2922 4 331.194 1 331.194 0 0.0 2924 6 331.157 1 331.157 0 0.0 2926 12 331.19 1 331.19 0 0.0 2930 2 331.19 1 331.19 0 0.0 2932 3 331.19 1 331.19 0 0.0 2933 3 331.19 1 331.19 0 0.0 2936 7 331.19 1 331.19 0 0.0 2941 2 331.19 1 331.19 0 0.0 2943 40 333.587 1 333.587 0 0.0 2947 2 331.19 1 331.19 0 0.0 2954 2 331.19 1 331.19 0 0.0 2955 3 331.19 1 331.19 0 0.0 2960 2 332.127 1 332.127 0 0.0 2961 2 332.135 1 332.135 0 0.0 2962 13 332.191 1 332.191 0 0.0 2963 2 332.185 1 332.185 0 0.0 2966 11 332.225 1 332.225 0 0.0 2968 3 332.243 1 332.243 0 0.0 2980 8 332.331 1 332.331 0 0.0 2983 3 333.054 1 333.054 0 0.0 2985 4 333.155 1 333.155 0 0.0 2986 36 333.161 1 333.161 0 0.0 2987 3 333.135 1 333.135 0 0.0 2988 4 333.145 1 333.145 0 0.0 2990 2 333.145 1 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428.156 1 428.156 0 0.0 5258 3 856.391 2 428.695 0 0.0 5268 3 428.191 1 428.191 0 0.0 5274 10 429.431 1 429.431 0 0.0 5275 16 428.266 1 428.266 0 0.0 5277 2 428.337 1 428.337 0 0.0 5282 2 429.25 1 429.25 0 0.0 5283 2 429.261 1 429.261 0 0.0 5287 2 429.266 1 429.266 0 0.0 5300 2 430.128 1 430.128 0 0.0 5301 2 430.144 1 430.144 0 0.0 5302 3 430.17 1 430.17 0 0.0 5303 5 430.17 1 430.17 0 0.0 5304 2 430.171 1 430.171 0 0.0 5307 3 859.403 2 430.201 0 0.0 5308 2 430.264 1 430.264 0 0.0 5309 6 430.28 1 430.28 0 0.0 5316 113 430.913 1 430.913 0 0.0 5322 2 431.206 1 431.206 0 0.0 5326 2 431.213 1 431.213 0 0.0 5327 3 861.473 2 431.236 0 0.0 5328 5 431.25 1 431.25 0 0.0 5329 3 431.251 1 431.251 0 0.0 5335 2 432.245 1 432.245 0 0.0 5338 7 433.096 1 433.096 0 0.0 5339 3 432.277 1 432.277 0 0.0 5340 8 432.28 1 432.28 0 0.0 5342 6 432.296 1 432.296 0 0.0 5343 7 434.187 1 434.187 0 0.0 5345 18 865.487 2 433.243 0 0.0 5360 3 866.463 2 433.731 0 0.0 5365 3 434.293 1 434.293 0 0.0 5366 6 434.311 1 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458.245 1 458.245 0 0.0 5726 2 458.333 1 458.333 0 0.0 5727 3 458.348 1 458.348 0 0.0 5729 2 916.569 2 458.784 0 0.0 5730 3 459.188 1 459.188 0 0.0 5732 2 459.22 1 459.22 0 0.0 5741 2 460.204 1 460.204 0 0.0 5742 4 921.799 2 461.399 0 0.0 5751 4 460.277 1 460.277 0 0.0 5756 2 922.347 2 461.673 0 0.0 5761 3 461.223 1 461.223 0 0.0 5771 6 462.27 1 462.27 0 0.0 5778 2 923.685 2 462.342 0 0.0 5786 11 464.185 1 464.185 0 0.0 5789 5 463.13 1 463.13 0 0.0 5796 4 464.12 1 464.12 0 0.0 5797 3 464.235 1 464.235 0 0.0 5799 3 464.267 1 464.267 0 0.0 5800 3 464.267 1 464.267 0 0.0 5801 4 464.268 1 464.268 0 0.0 5802 2 464.285 1 464.285 0 0.0 5803 5 464.286 1 464.286 0 0.0 5810 2 928.653 2 464.826 0 0.0 5811 4 465.166 1 465.166 0 0.0 5815 3 465.25 1 465.25 0 0.0 5816 3 465.271 1 465.271 0 0.0 5818 2 465.343 1 465.343 0 0.0 5819 4 465.378 1 465.378 0 0.0 5821 3 466.228 1 466.228 0 0.0 5824 3 466.241 1 466.241 0 0.0 5825 6 466.283 1 466.283 0 0.0 5826 7 466.283 1 466.283 0 0.0 5828 9 466.301 1 466.301 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519.139 0 0.0 6344 3 519.18 1 519.18 0 0.0 6354 2 520.298 1 520.298 0 0.0 6355 5 520.332 1 520.332 0 0.0 6357 4 1039.75 2 520.377 0 0.0 6359 3 1039.78 2 520.391 0 0.0 6361 2 1040.61 2 520.805 0 0.0 6365 3 521.297 1 521.297 0 0.0 6368 3 522.271 1 522.271 0 0.0 6372 3 522.415 1 522.415 0 0.0 6373 2 1044.74 2 522.868 0 0.0 6374 2 1045.52 2 523.262 0 0.0 6377 3 523.384 1 523.384 0 0.0 6379 5 524.227 1 524.227 0 0.0 6384 3 525.219 1 525.219 0 0.0 6385 4 525.288 1 525.288 0 0.0 6387 3 525.321 1 525.321 0 0.0 6388 108 527.546 1 527.546 0 0.0 6389 76 526.43 1 526.43 0 0.0 6416 2 526.432 1 526.432 0 0.0 6425 6 1053.76 2 527.38 0 0.0 6429 2 1055.58 2 528.292 0 0.0 6430 10 529.766 1 529.766 0 0.0 6435 2 528.411 1 528.411 0 0.0 6438 2 1058.72 2 529.858 0 0.0 6439 3 530.199 1 530.199 0 0.0 6442 3 530.325 1 530.325 0 0.0 6444 2 532.189 1 532.189 0 0.0 6445 4 532.521 1 532.521 0 0.0 6446 5 1064.94 2 532.972 0 0.0 6447 3 533.294 1 533.294 0 0.0 6448 10 534.233 1 534.233 0 0.0 6452 2 535.223 1 535.223 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1154.61 2 577.804 0 0.0 6702 2 578.298 1 578.298 0 0.0 6703 6 578.323 1 578.323 0 0.0 6707 3 1155.87 2 578.433 0 0.0 6709 2 579.255 1 579.255 0 0.0 6711 2 1157.53 2 579.266 0 0.0 6713 3 580.296 1 580.296 0 0.0 6723 2 581.425 1 581.425 0 0.0 6724 2 582.15 1 582.15 0 0.0 6725 3 583.509 1 583.509 0 0.0 6731 3 582.593 1 582.593 0 0.0 6733 2 583.271 1 583.271 0 0.0 6736 6 584.205 1 584.205 0 0.0 6737 23 586.189 1 586.189 0 0.0 6739 2 585.327 1 585.327 0 0.0 6742 2 1169.85 2 585.423 0 0.0 6746 3 587.234 1 587.234 0 0.0 6748 2 587.548 1 587.548 0 0.0 6751 4 588.245 1 588.245 0 0.0 6755 4 589.134 1 589.134 0 0.0 6758 3 589.163 1 589.163 0 0.0 6759 4 590.234 1 590.234 0 0.0 6762 12 591.936 1 591.936 0 0.0 6765 4 592.345 1 592.345 0 0.0 6766 3 1184.66 2 592.831 0 0.0 6767 2 594.452 1 594.452 0 0.0 6768 5 1191.63 2 596.317 0 0.0 6770 2 596.436 1 596.436 0 0.0 6773 3 597.263 1 597.263 0 0.0 6774 4 597.305 1 597.305 0 0.0 6776 7 598.319 1 598.319 0 0.0 6778 14 598.658 1 598.658 0 0.0 6784 10 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538.007019 141.373993 12.869 146.960999 2592.462891 END IONS BEGIN IONS SCANS=55 PEPMASS=177.136 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 194.147003 69.07 250.630005 81.07 462.302002 93.07 972.526001 95.085999 960.541016 107.085999 1500.53894 121.097 2331.561035 131.085999 92.730003 END IONS BEGIN IONS SCANS=56 PEPMASS=177.091 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 41.595001 69.033997 157.764008 72.044998 57.775002 91.055 396.915985 93.07 619.491028 105.07 506.949005 121.084 634.973022 131.085999 1193.313965 135.080002 391.221985 END IONS BEGIN IONS SCANS=57 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=58 PEPMASS=178.123 CHARGE=1 COLLISION_ENERGY=0.0 56.965 46.841 58.066002 68.142998 81.07 198.326996 88.022003 1051.337036 117.07 259.196014 119.049004 61.334999 134.095993 542.169006 146.095993 772.651978 END IONS BEGIN IONS SCANS=59 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=60 PEPMASS=178.952 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 477.045013 72.938004 184.679993 79.022003 705.869019 90.947998 117.309998 96.938004 173.294998 134.955994 1162.912964 137.921997 104.185997 150.951004 1881.43103 END IONS BEGIN IONS SCANS=61 PEPMASS=179.093 CHARGE=1 COLLISION_ENERGY=0.0 50.539001 58.755001 56.014 13391.331055 68.050003 6465.504883 95.060997 26565.373047 97.040001 7674.86377 120.056 4634.586914 137.082001 74032.101562 END IONS BEGIN IONS SCANS=62 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=63 PEPMASS=179.127 CHARGE=1 COLLISION_ENERGY=0.0 81.07 704.624023 95.079002 432.128998 105.07 1297.453003 107.085999 518.718994 119.085999 1128.859009 133.100998 2832.583008 END IONS BEGIN IONS SCANS=64 PEPMASS=179.15199 CHARGE=1 COLLISION_ENERGY=0.0 57.056999 237.645004 67.055 840.690002 69.07 334.915009 81.07 1434.166992 95.081001 2232.978027 109.096001 1095.800049 119.085999 514.309021 END IONS BEGIN IONS SCANS=65 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=66 PEPMASS=0.0 CHARGE=0 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868.705017 123.081001 2068.679932 125.059998 640.841003 137.095993 1962.421997 END IONS BEGIN IONS SCANS=86 PEPMASS=183.101 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 72.078003 67.055 303.912994 91.055 328.247009 93.07 226.380997 95.085999 647.254028 109.100998 465.652008 119.085999 775.771973 123.080002 102.097 END IONS BEGIN IONS SCANS=87 PEPMASS=184.054 CHARGE=1 COLLISION_ENERGY=0.0 72.044998 41.582001 74.005997 240.783005 81.044998 196.255997 86.005997 199.485001 113.016998 592.122986 137.016998 588.562012 138.089996 141.207993 END IONS BEGIN IONS SCANS=88 PEPMASS=184.097 CHARGE=1 COLLISION_ENERGY=0.0 52.394001 33.105999 84.959999 186.602005 86.097 76.341003 95.085999 146.677002 96.081001 107.040001 110.073997 541.01001 124.075996 2703.930908 END IONS BEGIN IONS SCANS=89 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=90 PEPMASS=184.112 CHARGE=1 COLLISION_ENERGY=0.0 51.858002 3.516 56.049999 1205.307983 61.976002 13.136 80.827003 13.388 84.959999 97.751999 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204.570007 67.042 10.153 70.066002 211.028 72.081001 215.363007 126.025002 105.204002 127.031998 359.230988 135.117004 23.936001 169.134003 107.091003 179.106003 118.482002 218.806 22.739 222.755997 12.001 235.052994 588.934998 251.048004 57.077999 279.041992 9.814 294.126007 39.922001 END IONS BEGIN IONS SCANS=182 PEPMASS=198.149 CHARGE=1 COLLISION_ENERGY=0.0 69.07 443.289001 81.07 103.169998 93.07 170.796997 97.065002 149.660995 107.085999 175.535004 135.117004 407.688995 152.143005 299.242004 153.126999 176.764999 END IONS BEGIN IONS SCANS=183 PEPMASS=198.149 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 109.320999 59.049999 18.989 81.07 132.393005 95.085999 1157.154053 109.100998 120.584 123.081001 97.821999 135.117004 171.246994 153.126999 192.490005 END IONS BEGIN IONS SCANS=184 PEPMASS=198.60001 CHARGE=1 COLLISION_ENERGY=0.0 55.055 933.218994 69.07 1468.421997 74.097 938.955017 83.085999 2124.678955 97.098999 1362.232056 107.085999 709.247009 163.147995 1212.206055 END IONS BEGIN IONS 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69.070999 253.606003 83.085999 1016.695007 93.07 25.118999 99.043999 89.142998 111.081001 275.188995 157.085999 90.325996 END IONS BEGIN IONS SCANS=199 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=200 PEPMASS=202.10699 CHARGE=1 COLLISION_ENERGY=0.0 51.591 69.974998 54.835999 62.894001 60.977001 57.23 81.07 60.589001 86.059998 168.251999 110.060997 79.811996 125.059998 639.835999 139.076004 78.492996 156.102005 430.73999 167.070007 96.168999 END IONS BEGIN IONS SCANS=201 PEPMASS=202.108 CHARGE=1 COLLISION_ENERGY=0.0 54.035 67.281998 68.050003 3646.64502 73.028999 9817.125 79.029999 7856.845215 93.044998 9033.549805 120.056 19367.664062 134.070999 4636.423828 161.082001 115245.664062 179.093002 6434.452148 END IONS BEGIN IONS SCANS=202 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=203 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=204 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=205 PEPMASS=0.0 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10333.84668 161.106995 11982.55957 189.123993 14069.605469 END IONS BEGIN IONS SCANS=228 PEPMASS=207.149 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 207.203003 57.070999 358.5 89.059998 918.789001 105.07 310.47699 133.087006 412.656006 147.080994 50.813 149.095993 49.858002 161.082001 549.502991 END IONS BEGIN IONS SCANS=229 PEPMASS=207.144 CHARGE=1 COLLISION_ENERGY=0.0 94.066002 819.114014 96.081001 332.834015 100.075996 207.671005 120.081001 1199.430054 123.092003 1844.109985 126.091003 936.960022 189.130997 2416.544922 END IONS BEGIN IONS SCANS=230 PEPMASS=207.158 CHARGE=1 COLLISION_ENERGY=0.0 55.055 705.80603 83.084999 2857.629883 111.081001 3802.746094 123.097 1575.56897 147.117004 2101.905029 151.104004 1903.729004 165.126999 1444.963989 189.130005 891.736023 END IONS BEGIN IONS SCANS=231 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=232 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=233 PEPMASS=208.054 CHARGE=1 COLLISION_ENERGY=0.0 53.016998 3.707 54.035 6.509 81.044998 3.631 86.005997 37.207001 113.016998 122.170998 139.031998 36.115002 162.089996 31.971001 166.042999 1684.364014 190.085999 63.203999 END IONS BEGIN IONS SCANS=234 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=235 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=236 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=237 PEPMASS=209.004 CHARGE=1 COLLISION_ENERGY=0.0 81.07 1817.496948 93.07 3695.62793 107.085999 4928.800781 109.092003 5334.209961 121.095001 3591.312012 149.112 4396.794922 163.097 3439.0 173.132004 768.770996 180.175003 334.904999 191.113998 3062.415039 225.042999 205.162003 END IONS BEGIN IONS SCANS=238 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=239 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=240 PEPMASS=209.138 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 885.494995 89.059998 384.881989 103.075996 499.119995 121.065002 9.956 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IONS SCANS=245 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=246 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=247 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=248 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=249 PEPMASS=210.17 CHARGE=1 COLLISION_ENERGY=0.0 59.756001 131.141998 87.043999 475.114014 89.059998 94.001999 96.081001 584.645996 107.07 86.446999 136.074997 360.765015 END IONS BEGIN IONS SCANS=250 PEPMASS=211.142 CHARGE=1 COLLISION_ENERGY=0.0 57.063999 1723.629028 70.066002 74513.703125 86.097 72384.992188 98.059998 23537.892578 114.091003 3990.138916 123.081001 32990.933594 138.119995 3900.477051 153.091003 26142.308594 183.149002 2970.227051 END IONS BEGIN IONS SCANS=251 PEPMASS=211.14301 CHARGE=1 COLLISION_ENERGY=0.0 55.055 357.019012 70.065002 36753.273438 86.097 24285.132812 95.070999 439.819 98.059998 8282.197266 114.092003 4121.679199 138.128006 3321.77002 151.098007 1834.968018 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1425.885986 79.055 374.772003 81.07 168.832993 93.07 305.238007 99.081001 899.250977 149.132996 361.247009 159.117004 22.872999 167.143005 228.654999 END IONS BEGIN IONS SCANS=266 PEPMASS=213.14799 CHARGE=1 COLLISION_ENERGY=0.0 57.07 521.559021 83.085999 65.498001 85.065002 771.241028 93.07 181.848999 135.117004 72.594002 149.132996 72.967003 167.143005 80.035004 175.095993 28.389999 END IONS BEGIN IONS SCANS=267 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=268 PEPMASS=213.28101 CHARGE=1 COLLISION_ENERGY=0.0 57.058998 1875.05603 69.07 2328.523926 81.07 3665.373047 95.085999 5053.558105 109.100998 1851.324951 121.100998 1841.733032 155.143997 49.823002 177.164001 930.840027 179.143005 12.755 END IONS BEGIN IONS SCANS=269 PEPMASS=214.07401 CHARGE=1 COLLISION_ENERGY=0.0 53.039001 368.678986 57.067001 1902.772949 71.079002 845.385986 95.055 1941.859985 141.0 2709.476074 158.026993 843.658997 172.169006 207.328003 END IONS BEGIN IONS SCANS=270 PEPMASS=214.084 CHARGE=1 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1826.926025 154.123001 460.878998 174.102997 440.006012 240.145004 12.537 268.140015 10.064 276.18399 1.114 END IONS BEGIN IONS SCANS=293 PEPMASS=217.117 CHARGE=1 COLLISION_ENERGY=0.0 51.094002 110.347 51.409 108.252998 60.055 25769.544922 80.948997 55390.472656 85.051003 9432.84375 90.976997 13679.446289 110.070999 9891.202148 133.076004 13346.310547 149.082001 747.757019 158.070999 27451.648438 175.098007 11967.418945 END IONS BEGIN IONS SCANS=294 PEPMASS=217.105 CHARGE=1 COLLISION_ENERGY=0.0 50.375 56.707001 54.275002 502.477997 70.066002 249.772003 111.043999 242.501007 135.091003 394.816986 143.085007 190.556 155.070007 195.949997 END IONS BEGIN IONS SCANS=295 PEPMASS=217.105 CHARGE=1 COLLISION_ENERGY=0.0 54.275002 637.747009 70.066002 686.78302 84.081001 99.176003 98.059998 494.475006 111.043999 352.85199 116.070999 582.020996 144.020996 77.094002 160.005997 56.384998 172.059006 595.708984 END IONS BEGIN IONS SCANS=296 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS 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1300.311035 171.117004 1362.296021 END IONS BEGIN IONS SCANS=302 PEPMASS=217.44501 CHARGE=1 COLLISION_ENERGY=0.0 81.07 1560.362061 95.085999 2139.365967 105.07 2089.205078 119.085999 3301.458984 133.100998 3608.775879 147.115005 3128.935059 161.110001 2063.971924 END IONS BEGIN IONS SCANS=303 PEPMASS=218.13901 CHARGE=1 COLLISION_ENERGY=0.0 56.814999 40.801998 60.57 31.591999 95.085999 46.577999 99.043999 1016.968994 123.081001 88.811996 125.059998 161.339996 127.075996 199.248001 141.091003 64.240997 155.106995 319.753998 END IONS BEGIN IONS SCANS=304 PEPMASS=218.13901 CHARGE=1 COLLISION_ENERGY=0.0 55.181999 30.57 71.050003 120.051003 84.081001 389.226013 85.065002 334.632996 86.660004 20.18 102.092003 488.503998 148.097 514.463013 166.945999 82.614998 END IONS BEGIN IONS SCANS=305 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=306 PEPMASS=219.105 CHARGE=1 COLLISION_ENERGY=0.0 53.039001 879.312988 54.796001 948.114014 77.039001 75.352997 95.050003 3100.743896 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125.657997 61.011002 106.824997 70.106003 17.014 84.959999 552.039001 134.955994 752.927002 150.951004 990.151978 152.966995 640.653015 168.960999 399.730011 178.945999 259.157013 192.962997 31.094 END IONS BEGIN IONS SCANS=312 PEPMASS=220.08299 CHARGE=1 COLLISION_ENERGY=0.0 50.330002 16.533001 55.02 116.806999 62.713001 44.283001 69.799004 13.794 107.011002 44.574001 134.070999 130.095993 159.067001 1124.026978 175.061996 1557.928955 177.076996 93.970001 185.046005 1737.494995 END IONS BEGIN IONS SCANS=313 PEPMASS=220.118 CHARGE=1 COLLISION_ENERGY=0.0 72.044998 203.584 85.065002 182.533005 90.055 1769.144043 98.024002 194.358994 116.033997 253.970001 124.075996 260.231995 142.085999 88.802002 166.085999 47.376999 END IONS BEGIN IONS SCANS=314 PEPMASS=220.133 CHARGE=1 COLLISION_ENERGY=0.0 51.849998 10.374 53.296001 38.587002 68.973999 117.814003 72.050003 1045.077026 84.081001 78.679001 112.075996 265.605988 121.065002 73.432999 149.097 2189.937012 160.110992 11.533 END IONS BEGIN IONS 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CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=488 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=489 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=490 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=491 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=492 PEPMASS=229.07899 CHARGE=1 COLLISION_ENERGY=0.0 60.081001 44.932999 67.042 305.372009 70.066002 258.200989 86.097 162.113007 125.016998 896.424011 126.025002 127.733002 129.102005 45.103001 166.031998 31.214001 185.098007 128.906998 END IONS BEGIN IONS SCANS=493 PEPMASS=229.13499 CHARGE=1 COLLISION_ENERGY=0.0 55.055 28.212999 61.011002 93.716003 67.055 90.370003 81.07 60.014 121.100998 73.711998 129.070007 235.848007 141.070007 618.955994 157.100998 333.683014 167.085007 1344.285034 184.112 73.32 END IONS BEGIN IONS SCANS=494 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=495 PEPMASS=229.25 CHARGE=1 COLLISION_ENERGY=0.0 50.584999 107.848999 69.07 166.783005 70.066002 3404.177002 72.081001 321.893005 86.097 4556.915039 116.070999 7233.23584 125.016998 199.380997 129.089005 110.025002 135.067993 400.402008 181.097 273.04599 183.113007 79.539001 207.080002 324.019012 252.102005 1192.373047 253.104004 0.665 297.122986 161.811996 298.106995 86.692001 303.192993 17.5 315.132996 17.747999 316.375 0.357 END IONS BEGIN IONS SCANS=496 PEPMASS=229.142 CHARGE=1 COLLISION_ENERGY=0.0 55.055 37.981998 57.034 24.691 67.055 220.473007 85.065002 74.041 107.085999 265.0 109.085999 497.06601 123.116997 348.506012 135.080994 445.007996 181.098007 87.235001 END IONS BEGIN IONS SCANS=497 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=498 PEPMASS=230.42799 CHARGE=1 COLLISION_ENERGY=0.0 55.055 1278.984009 57.034 88.288002 69.07 105.450996 83.083 1849.970947 101.059998 678.414978 111.057999 800.546997 129.059006 463.48999 147.065002 195.671997 157.089005 150.582001 175.095993 249.264008 183.117004 15.975 END IONS BEGIN IONS SCANS=499 PEPMASS=229.14301 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 108.988998 93.07 30.231001 95.050003 528.375977 99.043999 749.021973 109.065002 162.567993 153.091003 122.789001 165.091003 111.667999 169.121994 186.356003 END IONS BEGIN IONS SCANS=500 PEPMASS=229.14301 CHARGE=1 COLLISION_ENERGY=0.0 55.055 210.306 73.822998 134.546997 76.757004 52.584999 81.07 229.649994 123.116997 56.423 147.117004 369.46701 157.100006 56.799999 162.003006 136.220001 181.097 602.06897 END IONS BEGIN IONS SCANS=501 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=502 PEPMASS=229.19501 CHARGE=1 COLLISION_ENERGY=0.0 54.325001 9.408 55.055 16.863001 57.07 72.700996 69.070999 21.296 117.07 457.151001 119.085999 157.839005 135.117004 65.641998 145.100998 310.587006 157.100998 612.875 172.125 1155.402954 END IONS BEGIN IONS SCANS=503 PEPMASS=230.144 CHARGE=1 COLLISION_ENERGY=0.0 60.081001 2414.13501 67.039001 94.843002 69.068001 522.005005 81.07 211.710999 83.085999 311.442993 93.067001 286.657013 127.031998 7010.095215 149.132004 542.90802 166.158997 605.539978 171.054993 1912.01001 184.169006 105.671997 186.106003 1413.902954 END IONS BEGIN IONS SCANS=504 PEPMASS=230.175 CHARGE=1 COLLISION_ENERGY=0.0 55.935001 15.274 60.081001 113.278 70.066002 34.019001 71.050003 55.943001 95.085999 120.468002 112.112 807.013977 127.032997 383.028015 130.123001 3023.591064 155.070007 16.596001 156.100998 76.204002 171.054993 232.475006 END IONS BEGIN IONS SCANS=505 PEPMASS=230.175 CHARGE=1 COLLISION_ENERGY=0.0 55.047001 37.922001 70.489998 55.061001 71.050003 698.994995 74.181 26.408001 81.07 71.203003 107.085999 157.371002 149.132004 26.761999 149.742996 29.365999 159.117004 115.335999 171.054993 276.612 177.126999 462.640015 END IONS BEGIN IONS SCANS=506 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=507 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=508 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS 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2896.674072 95.085999 3692.118896 121.098 2007.170044 133.100998 2074.797119 147.117004 1363.123047 161.132004 1521.031982 179.106995 591.064026 203.143005 59.747002 END IONS BEGIN IONS SCANS=528 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=529 PEPMASS=233.162 CHARGE=1 COLLISION_ENERGY=0.0 56.542 87.144997 57.070999 1183.015015 81.07 230.121994 105.07 178.692001 119.084999 142.595993 145.100998 166.671997 159.117004 205.225006 171.138 386.484009 END IONS BEGIN IONS SCANS=530 PEPMASS=233.12801 CHARGE=1 COLLISION_ENERGY=0.0 57.034 19.308001 57.444 32.311001 70.629997 24.361 71.244003 23.608999 81.07 40.043999 93.07 68.57 120.081001 44.639 150.091003 447.983002 163.087006 180.632004 164.106995 48.716999 174.091003 365.738007 190.110001 55.438 191.117996 1597.657959 END IONS BEGIN IONS SCANS=531 PEPMASS=233.149 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 202.565002 58.066002 71.552002 74.060997 1820.720947 84.044998 62.436001 86.097 335.808014 132.102005 329.087006 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217.134003 10754.142578 225.044998 0.062 END IONS BEGIN IONS SCANS=688 PEPMASS=245.099 CHARGE=1 COLLISION_ENERGY=0.0 57.034 252.337006 70.066002 1405.251953 85.028999 354.21701 103.039001 1172.677979 120.081001 1152.921997 143.052002 660.487 154.074005 341.290009 171.076004 24.944 172.112 98.297997 181.098007 10.199 END IONS BEGIN IONS SCANS=689 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=690 PEPMASS=246.17 CHARGE=1 COLLISION_ENERGY=0.0 52.056 33.800999 70.066002 311.821014 71.069 145.371994 81.07 40.224998 109.065002 385.936005 120.081001 221.261993 121.084 182.654999 169.085999 315.11499 198.113998 32.460999 220.466995 106.610001 221.697998 73.989998 END IONS BEGIN IONS SCANS=691 PEPMASS=246.17 CHARGE=1 COLLISION_ENERGY=0.0 50.396999 59.740002 70.046997 1076.703979 71.069 450.890991 86.097 349.627014 120.081001 543.81897 121.084 682.492004 130.097 39.442001 193.613007 37.299999 200.070999 202.755997 218.082001 72.254997 219.744003 149.117996 END IONS BEGIN IONS SCANS=692 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=693 PEPMASS=246.243 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 667.638977 70.066002 1090.116943 88.075996 1825.406982 102.092003 455.07901 106.085999 1273.067993 121.084 214.727005 184.205994 41.644001 202.216995 129.024994 219.903 10.645 220.421005 8.257 221.078003 10.637 END IONS BEGIN IONS SCANS=694 PEPMASS=246.58 CHARGE=2 COLLISION_ENERGY=0.0 56.581001 4.053 70.066002 800.955994 71.069 17.396999 86.097 131.393997 87.099998 42.869999 116.070999 708.947998 120.081001 112.234001 132.044006 23.726 152.048004 171.666 197.102997 30.476999 214.130005 19.462999 220.867004 12.252 228.100998 25.122999 229.134003 16.219999 286.062988 717.280029 287.06601 24.349001 303.203003 9.758 331.084015 62.375 332.06601 46.903 333.203003 4.921 END IONS BEGIN IONS SCANS=695 PEPMASS=247.12 CHARGE=1 COLLISION_ENERGY=0.0 61.778 76.442001 69.033997 50.02 86.097 66.418999 119.085999 123.962997 145.097 254.651001 159.108994 372.244995 160.087006 258.713989 161.070999 337.186005 174.102005 1587.238037 202.100998 3036.74292 END IONS BEGIN IONS SCANS=696 PEPMASS=247.14 CHARGE=1 COLLISION_ENERGY=0.0 50.966 23.613001 69.07 37.306999 91.055 44.466 117.07 47.893002 119.085999 81.838997 131.085999 195.714005 145.100998 53.109001 159.102005 270.141998 173.095993 261.341003 201.121994 951.362 END IONS BEGIN IONS SCANS=697 PEPMASS=247.15401 CHARGE=1 COLLISION_ENERGY=0.0 55.055 378.460999 83.085999 461.994995 101.059998 279.30899 111.043999 233.574005 129.054993 199.763 147.065002 51.924 159.117004 137.404007 187.095993 212.029999 201.110992 45.539001 END IONS BEGIN IONS SCANS=698 PEPMASS=247.166 CHARGE=1 COLLISION_ENERGY=0.0 50.348999 10.899 54.702999 9.437 61.93 7.179 73.028999 21.271 82.791 7.268 83.045998 90.811996 124.086998 4313.181152 148.087006 228.591003 165.113007 143.052002 170.981995 8.692 186.567001 7.951 189.113998 42.301998 210.151001 6.845 END IONS BEGIN IONS SCANS=699 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=700 PEPMASS=247.20599 CHARGE=1 COLLISION_ENERGY=0.0 55.055 10.03 57.069 1439.08606 71.085999 119.494003 79.055 64.533997 119.085999 117.873001 131.085999 374.675995 135.080002 220.895996 145.100998 25.726999 149.095993 615.013 187.220993 6.037 200.408005 6.632 END IONS BEGIN IONS SCANS=701 PEPMASS=247.22701 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 479.536987 71.085999 385.462006 85.101997 311.277008 89.059998 575.60199 107.070999 230.654007 130.085999 3.594 150.472 2.445 156.425995 2.414 160.026993 2.555 178.091995 2.743 END IONS BEGIN IONS SCANS=702 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=703 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=704 PEPMASS=248.091 CHARGE=1 COLLISION_ENERGY=0.0 52.102001 17.83 58.598999 13.956 60.129002 44.063 62.021 43.685001 84.942001 55.277 97.865997 16.08 131.410004 14.138 160.076004 386.096985 161.084 166.339005 174.091003 547.903992 188.070999 229.593994 189.078003 1583.482056 202.085999 605.866028 220.097 140.873001 END IONS BEGIN IONS SCANS=705 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=706 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=707 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=708 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=709 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=710 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=711 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=712 PEPMASS=248.89999 CHARGE=1 COLLISION_ENERGY=0.0 50.105999 78.011002 51.481998 82.950996 55.935001 180.033997 56.950001 123.089996 57.935001 717.263977 84.959999 964.953979 119.32 42.000999 174.901001 130.807999 182.889008 154.714996 192.910004 639.596985 199.891006 65.403999 200.901001 46.828999 210.921997 200.511002 END IONS BEGIN IONS SCANS=713 PEPMASS=249.159 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 5645.062012 69.063004 3322.427002 81.07 4585.836914 95.082001 5225.411133 107.085999 6108.875977 119.084999 7700.604004 133.100998 7802.115234 161.100998 7208.361816 175.106995 4187.589844 189.126999 9481.489258 203.128006 12628.606445 213.164001 66.199997 225.070007 45.584 END IONS BEGIN IONS SCANS=714 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=715 PEPMASS=249.229 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 472.231995 84.081001 431.998993 86.097 533.765015 91.055 330.894989 137.063004 720.875 147.080002 490.048004 161.074997 636.392029 188.093994 1044.494019 203.117996 2268.414062 216.089996 1367.722046 219.026001 470.536987 END IONS BEGIN IONS SCANS=716 PEPMASS=249.123 CHARGE=1 COLLISION_ENERGY=0.0 53.872002 42.453999 66.723 28.858 70.066002 35.438999 86.097 542.340027 97.171997 33.659 136.076004 410.192993 137.059998 125.087997 188.108002 401.281006 189.102997 615.353027 190.110001 554.924011 END IONS BEGIN IONS SCANS=717 PEPMASS=249.123 CHARGE=1 COLLISION_ENERGY=0.0 57.777 118.824997 64.660004 46.818001 73.831001 46.915001 81.198997 49.632999 105.07 85.365997 137.059998 343.315002 161.061005 67.126999 162.102005 996.213989 188.093994 723.380981 203.117996 1141.93103 END IONS BEGIN IONS SCANS=718 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=719 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=720 PEPMASS=249.12399 CHARGE=1 COLLISION_ENERGY=0.0 51.023998 14.248 57.169998 2.719 105.07 18.525999 119.084999 33.543999 121.065002 19.530001 161.095993 62.532001 162.091003 72.369003 176.106995 39.610001 190.085999 2244.991943 203.106003 48.445999 204.102005 2321.842041 218.436996 9.475 END IONS BEGIN IONS SCANS=721 PEPMASS=249.13499 CHARGE=1 COLLISION_ENERGY=0.0 59.061001 30.382 62.280998 66.400002 81.044998 644.049988 100.075996 128.151993 122.070999 887.687988 123.079002 790.439026 124.086998 265.520996 174.102005 228.695007 178.098007 148.141998 204.113007 339.355011 219.123993 1352.366943 END IONS BEGIN IONS SCANS=722 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=723 PEPMASS=249.15401 CHARGE=1 COLLISION_ENERGY=0.0 51.666 48.490002 69.070999 285.40799 81.07 454.040009 93.07 247.735001 95.085999 361.210999 121.100998 738.338013 137.059998 429.779999 175.089005 249.087997 179.076996 1054.541016 203.143005 59.617001 219.677002 38.372002 222.007996 50.981998 225.085007 99.478996 END IONS BEGIN IONS SCANS=724 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=725 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=726 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=727 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=728 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=729 PEPMASS=250.681 CHARGE=1 COLLISION_ENERGY=0.0 67.055 2184.900879 81.07 4949.537109 93.07 3044.726074 95.084 5421.961914 107.085999 2987.333008 121.100998 4387.615234 191.169998 1046.46106 205.143005 627.744019 215.179001 778.598999 225.082001 245.882004 END IONS BEGIN IONS SCANS=730 PEPMASS=252.25301 CHARGE=1 COLLISION_ENERGY=0.0 67.055 2789.474121 81.07 7561.437012 95.084999 7640.526855 97.065002 3394.947021 105.07 10356.952148 121.100998 5742.908203 159.123993 1425.916016 175.147995 1077.126953 199.147995 610.375 215.179001 1313.378052 217.154999 1011.495972 225.084 479.941986 235.166 32.613998 END IONS BEGIN IONS SCANS=731 PEPMASS=252.78799 CHARGE=1 COLLISION_ENERGY=0.0 57.067001 6380.004883 81.07 4842.054199 95.085999 5945.067871 107.085999 2559.738037 109.100998 3953.355957 121.100998 2424.033936 123.112999 2241.933105 193.121994 1177.524048 195.110001 2809.862061 201.164001 1594.053955 219.190002 651.317993 225.100006 445.38501 END IONS BEGIN IONS SCANS=732 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=733 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=734 PEPMASS=250.112 CHARGE=1 COLLISION_ENERGY=0.0 51.091999 25.490999 56.278 19.625999 57.641998 7.57 69.07 549.133972 71.382004 12.044 119.457001 12.116 133.473007 8.045 134.046005 144.179001 165.022995 104.893997 169.375 6.844 182.048996 3085.970947 END IONS BEGIN IONS SCANS=735 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=736 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=737 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=738 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=739 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=740 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=741 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=742 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=743 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=744 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=745 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=746 PEPMASS=250.216 CHARGE=1 COLLISION_ENERGY=0.0 55.055 87.473 57.070999 132.860992 69.070999 207.798004 83.085999 256.350006 107.085999 347.326996 135.117004 869.117981 138.091003 2248.191895 152.139999 381.901001 191.179001 370.570007 208.205994 2495.270996 209.190002 50.023998 219.449997 49.043999 222.222 9.89 END IONS BEGIN IONS SCANS=747 PEPMASS=250.987 CHARGE=1 COLLISION_ENERGY=0.0 55.935001 412.093994 61.011002 53.402 86.097 61.938 109.028999 115.611 110.036003 365.299011 121.028 597.153992 165.970993 255.414993 183.981995 573.518005 201.992004 221.171005 215.970993 221.253998 END IONS BEGIN IONS SCANS=748 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=749 PEPMASS=251.047 CHARGE=1 COLLISION_ENERGY=0.0 53.039001 186.792007 80.299004 73.363998 95.051003 1277.369019 105.052002 122.749001 139.076004 106.681 152.061996 361.993988 153.070007 1029.494995 175.014999 405.519012 211.199997 22.836 218.132004 221.692001 END IONS BEGIN IONS SCANS=750 PEPMASS=251.104 CHARGE=1 COLLISION_ENERGY=0.0 51.391998 29.349001 55.019001 256.772003 69.033997 255.449005 105.07 634.265015 119.085999 518.848999 131.085999 755.713013 135.080002 1073.05603 159.080002 1654.755981 163.074997 1617.109985 177.091003 1405.770996 205.084 1080.374023 END IONS BEGIN IONS SCANS=751 PEPMASS=251.17 CHARGE=1 COLLISION_ENERGY=0.0 58.066002 245.207001 59.049999 108.684998 72.081001 145.362 74.060997 132.141998 86.097 5531.749023 88.075996 1015.510986 120.081001 244.386002 130.085999 702.182007 148.076004 230.173996 164.085999 1263.828003 177.091003 347.931 205.091995 387.803009 220.496002 4.199 220.707993 7.181 END IONS BEGIN IONS SCANS=752 PEPMASS=251.097 CHARGE=1 COLLISION_ENERGY=0.0 52.515999 16.055 55.019001 26.93 62.771999 183.186996 91.055 150.436005 105.07 160.302994 135.080002 139.283005 159.080002 191.856003 183.059006 178.457993 192.059006 265.858002 210.069 3859.572021 215.082001 1331.405029 220.078003 2033.660034 END IONS BEGIN IONS SCANS=753 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=754 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=755 PEPMASS=251.132 CHARGE=1 COLLISION_ENERGY=0.0 57.050999 200.615005 59.049999 4241.23584 81.07 566.046997 93.07 983.838013 107.085999 1427.613037 119.085999 1027.078979 145.100998 2465.704102 159.117004 2610.205078 163.112 1778.973999 187.112 2058.073975 191.106003 2316.677002 205.121002 4823.193848 218.960007 155.660004 219.212006 14.679 END IONS BEGIN IONS SCANS=756 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=757 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=758 PEPMASS=251.151 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 129.925003 81.044998 221.216003 84.081001 209.598007 122.070999 325.079987 139.098007 104.632004 153.076996 170.186005 167.093002 246.132004 219.123993 466.101013 END IONS BEGIN IONS SCANS=759 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=760 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=761 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=762 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=763 PEPMASS=251.192 CHARGE=1 COLLISION_ENERGY=0.0 57.07 613.971008 85.101997 499.157013 93.07 350.631012 95.085999 520.028015 113.096001 459.036987 121.100998 675.981995 123.081001 214.013 173.132004 93.051003 191.143005 352.450012 220.181 71.825996 END IONS BEGIN IONS SCANS=764 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=765 PEPMASS=251.185 CHARGE=1 COLLISION_ENERGY=0.0 53.002998 4.729 57.034 819.661011 59.049999 12808.529297 99.081001 30.627001 117.091003 802.398987 119.085999 15.433 145.100998 46.252998 159.100006 65.952003 177.091003 66.065002 191.106003 47.493999 205.104004 165.847 END IONS BEGIN IONS SCANS=766 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=767 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=768 PEPMASS=251.66499 CHARGE=2 COLLISION_ENERGY=0.0 51.411999 27.823 69.07 134.567993 70.065002 35.119999 84.079002 1022.466003 86.097 2052.614014 125.472 12.702 129.102005 1157.581055 195.050995 23.174 197.128998 63.342999 223.302002 56.155998 225.037994 105.942001 228.186005 14.074 234.136993 89.185997 303.325012 14.686 304.154999 7.377 341.580994 9.226 352.221985 9.191 370.388 8.736 END IONS BEGIN IONS SCANS=769 PEPMASS=252.07201 CHARGE=1 COLLISION_ENERGY=0.0 55.721001 9.752 69.070999 20.240999 70.066002 26.077999 72.081001 11.99 84.081001 39.563999 86.097 60.527 129.102005 17.610001 136.061996 392.20401 148.061996 56.025002 162.076996 722.104004 188.057007 238.975006 192.050995 400.514008 END IONS BEGIN IONS SCANS=770 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=771 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=772 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=773 PEPMASS=252.217 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 38.009998 69.070999 29.351999 72.449997 27.702 76.394997 29.785 85.101997 395.283997 89.059998 841.875 133.085999 155.567001 151.095993 227.179001 177.554993 22.818001 182.080994 181.391998 END IONS BEGIN IONS SCANS=774 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=775 PEPMASS=252.217 CHARGE=1 COLLISION_ENERGY=0.0 56.966 101.252998 59.049999 765.629028 60.053001 150.100998 73.065002 1011.523987 112.075996 153.664001 117.091003 49.039001 121.065002 99.236 131.106995 128.091003 149.095993 27.711 178.121994 23.660999 206.117996 244.028 219.117004 28.341999 220.253006 110.817001 END IONS BEGIN IONS SCANS=776 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=777 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=778 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=779 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=780 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=781 PEPMASS=252.243 CHARGE=1 COLLISION_ENERGY=0.0 55.055 27.514999 58.570999 16.974001 63.060001 82.403999 71.060997 945.036011 83.085999 447.739014 88.086998 128.367004 125.107002 2478.251953 150.578003 11.634 153.139008 102.796997 170.167007 412.687012 195.395004 12.849 201.809998 11.423 207.184998 284.78299 END IONS BEGIN IONS SCANS=782 PEPMASS=253.10001 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 147.714005 107.085999 807.622009 119.085999 1114.337036 147.085999 1165.801025 161.098999 1182.546021 166.042999 768.697021 189.106995 1919.975952 207.112 1859.035034 217.117996 568.43103 END IONS BEGIN IONS SCANS=783 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=784 PEPMASS=255.186 CHARGE=1 COLLISION_ENERGY=0.0 79.055 58.213001 91.055 269.093994 95.050003 39.285999 105.065002 7093.152832 117.07 272.558014 134.095993 98.316002 163.074997 7.918 172.942993 7.775 189.061996 14.849 219.626999 5.179 222.375 3.257 222.723999 2.168 END IONS BEGIN IONS SCANS=785 PEPMASS=254.23599 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 1430.300049 87.043999 972.286987 89.059998 5883.954102 103.052002 2524.950928 105.07 843.474976 133.085999 2206.110107 151.097 469.450012 161.067993 341.351013 177.112 121.646004 189.078003 165.455002 207.063995 110.372002 208.095993 261.325989 219.205002 89.252998 238.080994 50.213001 END IONS BEGIN IONS SCANS=786 PEPMASS=253.17799 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1005.120972 69.07 1808.405029 81.07 2200.374023 95.084 3013.563965 98.985001 2345.052979 119.085999 1373.733032 133.100998 1531.912964 179.095001 364.980011 189.154007 1387.563965 207.149002 1655.562012 217.149002 485.617004 225.078995 269.307007 END IONS BEGIN IONS SCANS=787 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=788 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=789 PEPMASS=253.16901 CHARGE=1 COLLISION_ENERGY=0.0 53.369999 14.34 56.049999 807.533997 56.965 44.296001 71.050003 14.34 95.085999 12.486 109.100998 12.647 123.081001 10.815 129.070007 454.949005 173.145004 9.682 184.113007 528.452026 221.089996 41.941002 END IONS BEGIN IONS SCANS=790 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=791 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=792 PEPMASS=253.935 CHARGE=1 COLLISION_ENERGY=0.0 57.068001 6238.278809 69.07 9284.070312 81.07 6150.155762 83.085999 6024.804199 95.085999 7160.327148 109.099998 3370.530029 135.117004 2294.312012 207.182999 220.811996 217.192001 1349.28894 219.207993 748.067993 225.074005 366.846008 END IONS BEGIN IONS SCANS=793 PEPMASS=253.17999 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 127.458 69.07 230.820007 71.050003 825.929993 89.059998 819.221985 95.061996 154.272003 109.100998 201.274002 165.126999 1327.775024 179.106995 508.522003 219.214005 31.886 225.054001 205.656006 233.257004 22.190001 END IONS BEGIN IONS SCANS=794 PEPMASS=253.285 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 2106.927002 69.07 1904.863037 83.085999 1045.319946 95.083 1442.69104 127.081001 1947.30896 135.112 1020.278015 141.089996 7064.34082 169.121994 369.946014 197.145996 1566.977051 209.190002 415.697998 217.195007 236.287994 225.074997 111.013 END IONS BEGIN IONS SCANS=795 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=796 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=797 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=798 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=799 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=800 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=801 PEPMASS=255.089 CHARGE=1 COLLISION_ENERGY=0.0 52.780998 56.306 55.055 27.607 57.070999 826.96698 95.085999 358.493011 109.100998 1036.187988 139.074997 587.554993 149.132004 682.482971 151.147995 550.20697 167.143005 370.027008 195.138 2747.154053 218.035004 20.115999 END IONS BEGIN IONS SCANS=802 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=803 PEPMASS=255.05499 CHARGE=1 COLLISION_ENERGY=0.0 55.935001 448.127991 71.93 153.673004 72.938004 361.932007 90.947998 332.14801 113.975998 144.119995 131.985992 117.555 149.029007 34.185001 151.977005 168.287994 185.998001 169.873993 191.106995 70.096001 END IONS BEGIN IONS SCANS=804 PEPMASS=255.084 CHARGE=1 COLLISION_ENERGY=0.0 53.257999 36.844002 53.625999 6.767 57.07 35.389 69.07 45.575001 81.07 20.163 83.085999 17.541 133.100998 6.936 169.367004 6.719 175.160995 5.284 195.138 39.063 213.037003 4726.845215 END IONS BEGIN IONS SCANS=805 PEPMASS=255.117 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 36.048 70.066002 63.714001 93.07 121.980003 99.044998 107.516998 107.085999 266.048004 121.084 156.712006 135.080002 510.760986 149.080994 826.625977 163.085007 641.794006 191.089996 1058.603027 209.089005 376.834991 213.123993 264.328003 219.158005 302.390991 219.600006 62.828999 END IONS BEGIN IONS SCANS=806 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=807 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=809 PEPMASS=255.161 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 820.088989 57.070999 1080.459961 85.075996 762.687988 95.059998 267.787994 97.101997 255.595993 113.084 394.320007 125.096001 115.179001 153.298004 3.625 195.138 49.32 201.164001 16.587 218.348999 83.68 219.173996 43.143002 END IONS BEGIN IONS SCANS=810 PEPMASS=255.159 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 33.115002 81.07 138.800995 83.050003 153.473007 95.085999 37.014 111.043999 1014.960999 119.085999 125.348999 121.100998 222.050003 159.117004 141.610992 173.132004 34.370998 201.126999 23.25 209.134003 41.726002 END IONS BEGIN IONS SCANS=811 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=812 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=813 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=814 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=815 PEPMASS=255.19501 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 237.880005 69.070999 466.989014 95.085999 558.27301 107.085999 549.046021 109.100998 665.867981 113.096001 130.729996 121.100998 535.288025 177.162994 108.203003 179.143005 242.645996 191.179001 384.681 219.173996 361.622986 221.272003 124.667 222.764008 94.657997 237.184998 21.698999 END IONS BEGIN IONS SCANS=816 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=817 PEPMASS=255.19501 CHARGE=1 COLLISION_ENERGY=0.0 55.055 45.119999 67.055 62.262001 71.050003 525.130005 97.065002 40.632 109.083 116.671997 133.100998 510.722992 153.126999 109.134003 159.117004 84.989998 201.164001 142.671997 208.117996 30.794001 219.173996 120.477997 223.279999 31.035 END IONS BEGIN IONS SCANS=818 PEPMASS=255.944 CHARGE=1 COLLISION_ENERGY=0.0 61.255001 28.705 63.25 22.992001 70.556999 59.234001 84.959999 861.934998 102.971001 127.699997 108.202003 25.698999 158.927994 411.026001 176.938004 516.322998 194.945007 425.882996 204.932999 426.408997 END IONS BEGIN IONS SCANS=819 PEPMASS=256.10001 CHARGE=1 COLLISION_ENERGY=0.0 57.07 121.144997 60.605999 12.882 68.056999 136.789993 85.011002 69.461998 99.027 109.707001 126.037003 2268.991943 127.044998 118.608002 144.048004 129.425003 168.274994 15.595 177.940994 8.124 187.528 9.27 END IONS BEGIN IONS SCANS=820 PEPMASS=256.108 CHARGE=1 COLLISION_ENERGY=0.0 55.055 61.388 70.066002 17.337 71.073997 113.373001 72.081001 158.242004 73.065002 13.228 83.050003 43.919998 131.072998 239.039001 139.031006 294.11499 166.042007 379.221008 167.044006 491.325012 184.052002 188.811996 END IONS BEGIN IONS SCANS=821 PEPMASS=256.112 CHARGE=1 COLLISION_ENERGY=0.0 53.006001 16.236 70.066002 89.433998 84.081001 86.292999 122.07 288.308014 123.079002 346.082001 154.042999 1064.420044 155.052002 17.332001 196.130997 25.181999 197.360992 15.854 END IONS BEGIN IONS SCANS=822 PEPMASS=256.15399 CHARGE=1 COLLISION_ENERGY=0.0 53.992001 31.075001 55.055 213.783005 83.085999 652.911987 87.044998 139.541 107.085999 268.11499 125.096001 176.927002 128.106995 114.802002 140.199005 26.709999 198.112 29.302 214.143997 33.269001 218.505997 203.307999 END IONS BEGIN IONS SCANS=823 PEPMASS=256.155 CHARGE=1 COLLISION_ENERGY=0.0 55.422001 28.355 58.918999 18.877001 59.925999 10.184 69.732002 18.813 149.044998 95.632004 158.044998 244.651001 172.061005 392.291992 186.076004 153.962997 200.091995 900.10498 222.429001 76.039001 END IONS BEGIN IONS SCANS=824 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=826 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=830 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=832 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=833 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=835 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=836 PEPMASS=256.263 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1271.045044 71.085999 382.143005 74.064003 397.14801 88.075996 1896.685059 102.092003 1015.474976 116.107002 172.975006 154.072006 31.697001 180.115997 16.07 191.638 16.483999 200.201004 4514.536133 219.473007 24.125999 END IONS BEGIN IONS SCANS=837 PEPMASS=257.103 CHARGE=1 COLLISION_ENERGY=0.0 52.215 23.222 53.604 13.019 73.299004 13.57 78.038002 12.4 108.251999 12.207 120.380997 12.164 159.091995 12.343 171.078995 51.834 186.102005 2155.926025 191.757996 13.139 214.098007 558.70697 END IONS BEGIN IONS SCANS=838 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=840 PEPMASS=257.121 CHARGE=1 COLLISION_ENERGY=0.0 50.426998 30.316 57.070999 298.867004 74.907997 30.473 75.805 29.319 86.097 33.073002 109.028999 297.640015 157.031998 412.128998 166.431 32.960999 179.587997 27.209 197.063004 700.122009 END IONS BEGIN IONS SCANS=841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=842 PEPMASS=257.138 CHARGE=1 COLLISION_ENERGY=0.0 57.07 117.056 67.055 29.937 93.07 119.272003 107.085999 146.925003 109.065002 131.382004 137.059998 230.091003 147.117004 195.091995 175.110992 247.884003 193.121994 646.411011 203.106003 135.949005 END IONS BEGIN IONS SCANS=843 PEPMASS=257.14999 CHARGE=1 COLLISION_ENERGY=0.0 54.695999 12.996 55.758999 9.16 59.719002 9.872 70.066002 371.123993 72.081001 199.932007 114.091003 234.317993 116.070999 1051.302979 134.115997 9.829 142.087006 43.439999 174.953995 12.565 184.468002 9.817 193.087006 13.344 END IONS BEGIN IONS SCANS=844 PEPMASS=257.14999 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 28.389 83.050003 101.117996 93.07 36.333 109.065002 37.641998 119.085999 47.195 123.081001 117.239998 151.087006 132.886002 161.106995 250.130005 165.102997 176.070999 193.112 473.333008 207.113007 386.791992 219.569 104.147003 END IONS BEGIN IONS SCANS=845 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=846 PEPMASS=257.172 CHARGE=1 COLLISION_ENERGY=0.0 61.773998 87.706001 81.07 196.154007 95.085999 78.242996 107.085999 68.837997 124.510002 68.942001 147.102997 181.115997 169.100998 247.505997 183.117004 310.923004 197.132004 258.057007 211.147995 106.228996 END IONS BEGIN IONS SCANS=847 PEPMASS=257.17499 CHARGE=1 COLLISION_ENERGY=0.0 67.055 199.350006 81.07 280.729004 83.085999 201.832993 95.085999 117.391998 119.085999 243.487 175.147995 338.088989 185.132004 131.856995 186.261002 83.802002 END IONS BEGIN IONS SCANS=848 PEPMASS=257.19 CHARGE=1 COLLISION_ENERGY=0.0 54.735001 53.992001 63.338001 40.702 69.07 100.527 95.085999 293.518005 105.07 172.953003 119.085999 389.890991 159.117004 446.785004 173.132004 783.476013 183.117004 317.058014 199.147995 467.303009 225.070007 282.096985 END IONS BEGIN IONS SCANS=849 PEPMASS=257.211 CHARGE=1 COLLISION_ENERGY=0.0 69.07 728.622009 85.065002 516.776001 95.085999 857.077026 109.100998 541.598999 121.100998 569.354004 125.096001 447.653992 161.132004 118.678001 201.057007 48.624001 203.179001 289.316986 219.858002 63.306999 221.190002 50.431999 221.634995 58.651001 226.141006 26.67 END IONS BEGIN IONS SCANS=850 PEPMASS=257.211 CHARGE=1 COLLISION_ENERGY=0.0 57.034 216.580994 81.070999 343.696014 95.085999 364.708008 97.101997 236.358994 109.100998 244.953003 127.258003 113.481003 147.115997 82.551003 150.667007 110.406998 171.716995 59.244999 END IONS BEGIN IONS SCANS=851 PEPMASS=257.24701 CHARGE=1 COLLISION_ENERGY=0.0 55.055 313.856995 57.070999 839.302002 71.085999 342.513 73.028999 68.606003 85.101997 230.203995 113.586998 55.973999 175.858994 54.821999 END IONS BEGIN IONS SCANS=852 PEPMASS=258.16901 CHARGE=2 COLLISION_ENERGY=0.0 69.07 238.714996 70.066002 349.088013 71.069 14.693 86.097 885.320007 87.056 210.886002 132.102005 154.608994 141.102005 136.136993 166.085999 114.033997 175.117996 107.112 206.139008 51.525002 220.675003 29.481001 235.707001 15.802 241.141998 48.720001 280.324005 17.282 288.203003 468.016998 END IONS BEGIN IONS SCANS=853 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=854 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=855 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=858 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=859 PEPMASS=258.20599 CHARGE=1 COLLISION_ENERGY=0.0 57.07 409.52301 58.066002 578.518005 69.070999 23.445 79.055 47.651001 121.101997 86.029999 127.112 314.415009 136.022995 21.111 177.164001 94.987 195.173996 148.919998 203.294006 21.177 219.371002 89.213997 220.733994 80.176003 END IONS BEGIN IONS SCANS=860 PEPMASS=258.20599 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 41.455002 81.07 286.423004 83.085999 381.606995 95.085999 276.338989 97.091003 208.729004 107.085999 217.873993 163.147995 503.01001 173.132004 98.758003 180.175003 440.026001 181.158997 222.046997 221.104996 28.177 221.830994 37.890999 225.076996 51.942001 END IONS BEGIN IONS SCANS=861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=863 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=864 PEPMASS=258.20599 CHARGE=1 COLLISION_ENERGY=0.0 57.07 27.229 71.085999 473.316986 81.07 61.991001 99.081001 579.213013 107.085999 95.557999 121.101997 65.309998 149.095993 19.716999 187.147995 101.251999 205.158997 295.977997 212.151001 28.202 219.057007 60.772999 219.494995 141.061996 END IONS BEGIN IONS SCANS=865 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=866 PEPMASS=258.20599 CHARGE=1 COLLISION_ENERGY=0.0 55.055 62.887001 69.07 173.628998 81.07 197.850006 83.085999 166.264008 95.085999 257.88501 121.100998 143.774002 167.143005 127.713997 177.164001 148.339005 184.169006 240.604004 194.190002 341.223999 END IONS BEGIN IONS SCANS=867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=868 PEPMASS=258.20599 CHARGE=1 COLLISION_ENERGY=0.0 55.965 31.193001 57.034 161.692001 59.983002 29.249001 62.061001 1229.612061 87.899002 29.271 95.085999 122.454002 117.459999 24.348 153.283997 27.745001 161.132004 23.976999 218.720993 142.697998 220.585007 25.278999 225.041 36.116001 229.0 25.068001 END IONS BEGIN IONS SCANS=869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=871 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=872 PEPMASS=258.27899 CHARGE=1 COLLISION_ENERGY=0.0 53.716 45.042999 57.070999 928.809021 58.066002 12893.987305 62.061001 1619.989014 71.085999 488.739014 85.101997 189.042007 113.096001 19.902 135.080994 7.54 160.501007 19.115 184.110992 29.299 198.054993 20.767 200.115005 51.396 219.074997 40.159 220.585007 366.199005 223.169006 27.972 END IONS BEGIN IONS SCANS=873 PEPMASS=259.10501 CHARGE=1 COLLISION_ENERGY=0.0 55.042 75.273003 57.07 148.380005 69.052002 94.018997 70.067001 296.441986 84.072998 213.813004 86.060997 5747.246094 146.059998 31084.611328 157.100998 19.243 185.089005 499.429993 213.093994 8050.321777 219.649994 16.464001 220.268005 31.409 222.375 293.079987 225.113007 13.479 END IONS BEGIN IONS SCANS=874 PEPMASS=259.09601 CHARGE=1 COLLISION_ENERGY=0.0 67.055 520.737 70.060997 419.871002 74.009003 802.513977 86.061996 5036.362793 138.054001 3981.10498 146.059998 25799.427734 153.063004 61.191002 213.093994 6616.368164 219.022995 346.912994 219.453995 6.735 225.054001 629.424988 231.106995 113.917999 END IONS BEGIN IONS SCANS=875 PEPMASS=259.117 CHARGE=1 COLLISION_ENERGY=0.0 59.491001 12.467 61.363998 7.238 65.731003 30.438999 69.030998 6817.09082 86.059998 334.403992 87.043999 701.161987 146.059998 1675.331055 155.052002 621.075012 191.001999 74.027 199.074997 47.908001 201.054993 194.281006 213.104996 320.436005 221.884995 10.403 END IONS BEGIN IONS SCANS=876 PEPMASS=259.108 CHARGE=1 COLLISION_ENERGY=0.0 50.015999 20.277 50.463001 180.184998 51.424 20.339001 52.955002 23.589001 56.921001 32.786999 86.059998 9256.244141 120.061996 7.015 146.059998 51605.136719 151.867996 1.636 174.052994 429.799988 213.102005 10276.768555 219.666 0.277 222.869003 0.163 225.044998 2033.579956 231.093002 32.442001 END IONS BEGIN IONS SCANS=877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=878 PEPMASS=259.15399 CHARGE=1 COLLISION_ENERGY=0.0 57.034 129.716003 69.07 192.382004 81.07 164.912003 93.07 145.908005 121.100998 295.333008 139.112 302.507996 146.059998 229.709 157.100998 67.916 203.128006 204.470001 213.126999 86.649002 215.126999 98.955002 END IONS BEGIN IONS SCANS=879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=880 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=882 PEPMASS=259.20499 CHARGE=1 COLLISION_ENERGY=0.0 53.953999 32.452 55.055 17.962 57.070999 131.819 62.306999 15.998 86.059998 301.519989 97.094002 261.584015 133.100998 274.75 146.059998 1526.602051 147.091003 1033.477051 157.100998 207.990997 171.117004 471.252991 199.147995 747.590027 213.102005 33.189999 217.158997 1675.912964 217.828995 42.896 220.774002 33.014999 END IONS BEGIN IONS SCANS=883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=884 PEPMASS=259.65799 CHARGE=2 COLLISION_ENERGY=0.0 55.055 117.733002 70.066002 277.954987 72.081001 960.484009 81.694 21.781 112.086998 57.210999 113.071999 30.357 146.059998 91.536003 157.108002 16.138 175.119003 80.007004 214.179993 121.644997 218.518997 83.682999 225.014999 32.792999 277.817993 14.011 303.188995 24.014999 310.548004 21.389999 322.188995 21.986 343.721008 27.274 END IONS BEGIN IONS SCANS=885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=887 PEPMASS=260.49799 CHARGE=1 COLLISION_ENERGY=0.0 69.07 194.078003 70.066002 138.533997 83.060997 380.889008 84.049004 694.070984 86.097 1050.287964 101.043999 343.001007 132.102005 506.311005 143.117996 231.802994 172.042999 1384.006958 196.143997 100.806 197.128006 421.473999 215.085007 11.854 218.552994 20.371 242.149994 403.036987 END IONS BEGIN IONS SCANS=888 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=890 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=895 PEPMASS=260.20099 CHARGE=1 COLLISION_ENERGY=0.0 50.111 15.899 52.407001 24.304001 55.055 10.669 57.070999 1411.030029 65.047997 9.14 117.07 1105.146973 130.065002 145.714005 144.080994 351.049988 145.089005 2026.964966 148.076004 373.322998 162.091003 1399.368042 207.694 5.702 218.162003 53.424999 219.197006 26.846001 END IONS BEGIN IONS SCANS=896 PEPMASS=260.22198 CHARGE=1 COLLISION_ENERGY=0.0 50.049 123.380997 55.055 50.528 62.061001 1074.207031 69.07 193.669006 74.060997 375.230988 83.085999 142.011993 111.212997 32.348 113.300003 31.122999 145.070999 30.745001 147.063004 16.143 182.190002 190.119003 200.201004 2711.759033 200.494995 3.832 210.283997 2.776 END IONS BEGIN IONS SCANS=897 PEPMASS=261.05701 CHARGE=1 COLLISION_ENERGY=0.0 60.252998 18.799999 70.066002 65.388 71.050003 118.102997 81.07 44.491001 95.085999 51.076 136.076004 63.799 145.100998 47.254002 159.102005 26.73 201.089996 22.525 204.996002 79.242996 223.005005 3306.98291 END IONS BEGIN IONS SCANS=898 PEPMASS=261.104 CHARGE=1 COLLISION_ENERGY=0.0 70.064003 1095.031982 84.081001 157.766998 97.040001 143.035995 107.049004 367.696991 136.076004 660.317993 153.102005 271.832001 155.082001 122.830002 159.080002 103.290001 215.085999 546.646973 221.186005 163.886993 END IONS BEGIN IONS SCANS=899 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=900 PEPMASS=261.12601 CHARGE=1 COLLISION_ENERGY=0.0 55.055 104.707001 57.034 157.425003 70.066002 352.450012 81.07 306.09201 95.085999 436.963013 119.085999 506.519989 145.100998 620.71698 159.108994 978.403992 173.115005 652.965027 187.112 326.98999 201.113007 532.914978 215.113007 1290.949951 218.625 62.130001 218.934006 67.391998 END IONS BEGIN IONS SCANS=901 PEPMASS=261.11401 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 427.520996 70.066002 48.938999 79.055 55.926998 97.065002 208.270004 119.084999 140.742004 125.059998 147.908997 133.102005 141.350006 143.070007 629.771973 161.080994 37.591999 215.093002 92.323997 225.095993 69.653 END IONS BEGIN IONS SCANS=902 PEPMASS=261.142 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 6.545 65.280998 688.059021 69.07 9.813 70.066002 326.804993 84.044998 651.578979 86.097 1583.921997 125.107002 241.587997 130.050003 90.150002 132.102005 572.692017 187.089005 89.505997 191.154007 51.362999 198.112 209.891006 215.070999 27.518999 219.921997 20.573 221.848999 83.105003 END IONS BEGIN IONS SCANS=903 PEPMASS=261.21701 CHARGE=1 COLLISION_ENERGY=0.0 55.055 187.561996 57.070999 544.107971 69.07 683.997986 70.066002 2055.366943 107.081001 763.79303 120.081001 913.658997 121.100998 1587.698975 136.076004 1712.219971 159.117004 460.993011 187.147995 434.27301 191.141998 480.30899 203.166 376.838013 205.158997 408.876007 218.112 890.221008 END IONS BEGIN IONS SCANS=904 PEPMASS=264.375 CHARGE=1 COLLISION_ENERGY=0.0 57.068001 3510.335938 69.07 3643.524902 81.07 9412.144531 95.084 10334.707031 107.085999 4656.48877 109.098 5432.913086 121.100998 4526.420898 205.141006 841.862976 219.160004 3459.922119 221.139999 69.474998 225.072006 716.729004 END IONS BEGIN IONS SCANS=905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=906 PEPMASS=262.763 CHARGE=1 COLLISION_ENERGY=0.0 57.07 4288.042969 71.085999 3444.147949 85.101997 854.703979 89.059998 5654.624023 107.072998 1383.25 121.081001 366.473999 133.089005 267.763 136.076004 296.493988 147.117004 121.028 220.171997 11.709 220.602997 32.229 221.014008 115.495003 END IONS BEGIN IONS SCANS=907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=909 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=910 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=911 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=913 PEPMASS=262.16501 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 362.200012 69.070999 72.585999 85.065002 272.605011 88.022003 77.462997 115.075996 838.984009 116.053001 75.272003 153.865005 59.629002 193.186005 56.536999 END IONS BEGIN IONS SCANS=914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=915 PEPMASS=262.216 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1098.432007 71.069 24.691 119.085999 631.591003 131.085999 125.689003 146.095993 306.212006 147.104004 1615.123047 150.091003 387.60199 164.106995 1457.222046 218.220993 23.709 219.449997 67.250999 222.462997 16.181999 END IONS BEGIN IONS SCANS=916 PEPMASS=263.20999 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 342.881012 79.055 708.189026 86.097 497.891998 87.027 436.036987 91.055 391.01001 119.085999 1352.56897 161.080994 944.656982 179.106003 133.404007 191.029007 730.242004 217.095993 17.075001 225.046005 67.649002 END IONS BEGIN IONS SCANS=917 PEPMASS=263.13699 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 132.884003 70.066002 1895.291992 79.055 287.075989 116.070999 8259.125 119.085999 502.28299 120.081001 8852.09375 161.089005 309.09201 185.095001 74.234001 191.029007 381.415009 200.082001 23.934999 218.311996 25.493 231.113007 101.072998 END IONS BEGIN IONS SCANS=918 PEPMASS=263.133 CHARGE=1 COLLISION_ENERGY=0.0 69.049004 488.20401 81.07 1324.640991 105.061996 2021.911987 119.085999 2417.810059 147.085007 2054.056885 161.095993 1872.109009 175.108002 3049.819092 189.113007 2582.573975 203.115005 2631.774902 217.121002 6096.418945 END IONS BEGIN IONS SCANS=919 PEPMASS=263.09201 CHARGE=1 COLLISION_ENERGY=0.0 56.896 29.99 70.066002 230.921997 84.081001 135.725998 87.042 274.64801 105.07 91.379997 143.085999 104.983002 175.080994 142.882004 185.095001 1065.954956 193.108002 65.184998 200.082001 282.152008 218.074005 303.071991 END IONS BEGIN IONS SCANS=920 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=921 PEPMASS=263.09601 CHARGE=1 COLLISION_ENERGY=0.0 64.710999 59.882999 81.07 72.000999 93.07 175.391998 111.080002 198.662994 121.101997 72.653999 123.080002 237.216995 138.104004 939.906006 184.923004 65.445999 END IONS BEGIN IONS SCANS=922 PEPMASS=263.09601 CHARGE=1 COLLISION_ENERGY=0.0 69.07 114.485001 85.065002 145.960007 95.085999 692.276001 113.096001 214.927002 115.021004 369.520996 142.938004 80.387001 149.082001 163.75 164.921005 224.072998 174.037994 13.007 199.098007 145.806 232.078003 670.705994 233.085999 165.102997 END IONS BEGIN IONS SCANS=923 PEPMASS=263.09601 CHARGE=1 COLLISION_ENERGY=0.0 65.772003 76.003998 70.066002 191.147995 72.081001 83.835999 84.081001 360.123993 115.022003 286.446014 129.102005 116.137001 136.074997 42.249001 148.039001 41.875 149.082001 167.194 199.098007 45.564999 232.078003 471.324005 END IONS BEGIN IONS SCANS=924 PEPMASS=263.11801 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 21.500999 69.054001 148.985992 93.07 174.975998 95.085999 32.157001 105.07 162.052002 119.085999 280.360992 161.095993 304.966003 175.112 302.309998 176.082001 4189.948242 199.126007 187.470993 203.117004 296.393005 217.126007 652.43103 END IONS BEGIN IONS SCANS=925 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=926 PEPMASS=263.16299 CHARGE=1 COLLISION_ENERGY=0.0 81.07 423.552002 93.07 589.643982 95.085999 678.666016 107.085999 741.497986 119.084999 631.375977 147.117004 641.294006 161.106003 255.328003 203.130005 438.281006 217.147995 1105.991943 220.151001 306.227997 END IONS BEGIN IONS SCANS=927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=928 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=929 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=930 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=931 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=932 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=933 PEPMASS=264.12201 CHARGE=1 COLLISION_ENERGY=0.0 61.814999 44.827 70.066002 274.920013 72.081001 136.695999 84.081001 203.757996 144.065994 1001.55603 160.112 40.480999 186.098007 52.033001 204.085999 79.607002 END IONS BEGIN IONS SCANS=934 PEPMASS=264.12201 CHARGE=1 COLLISION_ENERGY=0.0 51.693001 18.306 61.526001 16.993 63.106998 14.431 67.055 100.683998 95.049004 26.290001 109.065002 203.434006 124.075996 17.712999 131.485992 15.302 159.080002 22.858999 190.121994 230.123001 203.093994 63.625999 214.085999 509.408997 218.117004 603.362 219.031006 115.422997 END IONS BEGIN IONS SCANS=935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=936 PEPMASS=264.16299 CHARGE=1 COLLISION_ENERGY=0.0 58.040001 89.93 69.235001 7.545 70.066002 79.378998 88.075996 1110.116943 91.055 416.233002 121.065002 147.628998 128.106995 751.171997 149.095993 3230.080078 151.014999 2.085 172.132996 142.412003 END IONS BEGIN IONS SCANS=937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=940 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=941 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=942 PEPMASS=265.125 CHARGE=1 COLLISION_ENERGY=0.0 56.945999 41.105 70.066002 165.227005 81.044998 258.692993 84.081001 62.060001 86.097 144.628006 122.070999 723.153992 139.098007 82.350998 144.048004 31.378 149.031998 467.559998 167.093002 657.284973 206.037994 11.914 219.113998 106.561996 223.063995 9.391 END IONS BEGIN IONS SCANS=943 PEPMASS=265.09698 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 62.556 79.055 252.235992 117.028 124.542999 119.085999 263.666992 120.081001 1362.734009 122.070999 142.417007 123.079002 200.108002 193.026001 310.975006 213.899002 10.948 219.151001 17.070999 220.089996 32.784 225.095993 23.677 END IONS BEGIN IONS SCANS=944 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=945 PEPMASS=265.12701 CHARGE=1 COLLISION_ENERGY=0.0 55.030998 548.741028 59.049999 997.390991 69.046997 978.731018 93.07 1196.837036 105.07 1405.343018 107.085999 1998.524048 119.085999 3137.156006 145.100006 4048.133057 159.102005 5457.125 173.106003 5372.579102 201.110001 5679.181152 205.112 3118.593994 219.126007 9560.249023 END IONS BEGIN IONS SCANS=946 PEPMASS=265.11099 CHARGE=1 COLLISION_ENERGY=0.0 55.048 86.703003 59.061001 85.801003 81.044998 708.580994 84.081001 211.343002 115.044998 251.473007 116.053001 143.296005 122.070999 3849.129883 123.079002 5302.289062 174.100998 253.348007 179.063995 210.781998 191.102997 488.231995 220.091003 1422.645996 229.097 103.387001 234.093002 323.085999 END IONS BEGIN IONS SCANS=947 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=948 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=949 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=950 PEPMASS=265.13901 CHARGE=1 COLLISION_ENERGY=0.0 57.07 122.621002 67.055 193.455994 81.07 135.358994 107.085999 224.856003 109.100998 220.084 123.080002 453.884003 135.080002 273.885986 145.100998 174.059998 159.117004 242.425003 218.134003 158.362 218.460007 185.177002 219.138 295.682007 END IONS BEGIN IONS SCANS=951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=954 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=955 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=959 PEPMASS=0.0 CHARGE=0 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SCANS=966 PEPMASS=266.10699 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 16.031 66.526001 9.026 67.055 30.476999 68.050003 0.872 82.416 1.243 85.065002 5.432 134.046005 87.123001 152.056 4.865 165.022995 61.987 182.048996 2649.991943 194.048996 65.089996 205.054993 50.91 216.046005 16.952 END IONS BEGIN IONS SCANS=967 PEPMASS=266.138 CHARGE=1 COLLISION_ENERGY=0.0 54.792999 18.582001 55.233002 18.323999 63.908001 18.599001 72.044998 82.490997 73.028999 32.902 102.092003 234.811996 130.085999 35.929001 149.095993 1033.692017 175.098999 39.317001 177.091003 64.984001 202.123993 29.443001 220.132996 293.044006 END IONS BEGIN IONS SCANS=968 PEPMASS=266.85699 CHARGE=1 COLLISION_ENERGY=0.0 51.015999 11.613 65.119003 16.513 91.055 64.025002 105.07 2408.437988 117.07 61.549 119.085999 3822.393066 129.070007 94.807999 133.100998 217.434006 161.095993 38.771999 219.100998 14.832 220.485992 135.964005 221.815994 6.232 225.095993 4.629 234.593994 2.742 END IONS BEGIN IONS SCANS=969 PEPMASS=266.172 CHARGE=1 COLLISION_ENERGY=0.0 53.902 30.83 66.542 136.041 67.019997 89.379997 95.085999 298.839996 123.081001 493.009003 124.075996 127.855003 126.091003 235.757004 137.095993 243.341003 185.587997 21.982 220.035995 23.055 223.317001 44.598 224.067001 95.805 230.154007 32.312 END IONS BEGIN IONS SCANS=970 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=972 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=973 PEPMASS=266.61499 CHARGE=2 COLLISION_ENERGY=0.0 58.995998 116.509003 60.393002 60.469002 76.022003 386.72699 82.066002 132.815994 84.081001 587.047974 86.097 77.933998 122.027 136.684006 167.580994 106.319 185.070007 28.309999 197.100006 33.568001 206.104996 26.653 224.798996 34.730999 225.031998 35.678001 282.125 238.147003 285.122986 120.822998 299.126007 328.311005 300.132996 219.302994 301.115997 31.222 END IONS BEGIN IONS SCANS=974 PEPMASS=267.125 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 257.516998 105.07 787.784973 107.085999 1239.000977 119.085999 1849.583008 133.100006 2513.572998 147.089005 1328.779053 161.095993 3034.820068 175.102997 3628.570068 203.098999 4117.818848 207.102005 418.337006 221.113998 3480.424072 END IONS BEGIN IONS SCANS=975 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=976 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=978 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=979 PEPMASS=267.133 CHARGE=1 COLLISION_ENERGY=0.0 50.958 28.738001 56.049999 144.960999 70.066002 20.200001 74.060997 1318.720947 120.081001 549.257996 122.070999 139.955002 164.990997 15.203 166.085999 422.210999 168.981003 15.772 203.117996 16.854 221.128006 26.811001 225.050003 99.169998 231.113007 82.144997 END IONS BEGIN IONS SCANS=980 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=981 PEPMASS=267.14499 CHARGE=1 COLLISION_ENERGY=0.0 59.061001 5.277 70.066002 172.529007 81.044998 607.357971 120.081001 211.593994 122.070999 1770.415039 123.079002 487.403992 124.086998 340.372009 139.098007 313.371002 192.113007 31.671 209.139999 505.239014 221.139999 25.646 237.134003 645.077026 239.149994 678.71698 END IONS BEGIN IONS SCANS=982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=983 PEPMASS=267.172 CHARGE=1 COLLISION_ENERGY=0.0 53.855999 9.002 57.070999 211.884003 69.070999 29.18 81.07 45.453999 98.985001 6301.164062 116.995003 141.929993 139.335999 5.674 140.011002 15.441 155.046997 145.623993 186.046997 5.293 187.072006 4.723 217.300003 4.357 220.820999 3.584 225.082993 14.864 229.604996 4.454 END IONS BEGIN IONS SCANS=984 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=985 PEPMASS=267.19501 CHARGE=1 COLLISION_ENERGY=0.0 57.07 243.125 69.070999 45.405998 83.085999 151.626999 97.101997 164.820999 101.024002 375.960999 119.085999 175.065002 133.100998 178.740997 179.106003 173.813995 193.121994 156.488998 197.115997 34.759998 211.132004 20.506001 217.889999 102.628998 221.190994 27.84 END IONS BEGIN IONS SCANS=986 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=987 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=988 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=991 PEPMASS=268.15399 CHARGE=1 COLLISION_ENERGY=0.0 55.055 294.298004 81.07 273.039001 82.066002 794.945984 95.085999 994.47998 100.075996 1576.671021 123.081001 694.723022 151.074997 2225.534912 169.085999 290.934998 189.126007 39.176998 218.298004 44.519001 225.085007 108.498001 235.132996 427.210999 END IONS BEGIN IONS SCANS=992 PEPMASS=268.19 CHARGE=1 COLLISION_ENERGY=0.0 61.098999 31.166 67.055 216.320007 69.07 34.236 98.097 294.570007 114.091003 399.471008 119.085999 309.812012 126.092003 196.188995 137.095993 843.48999 152.106995 176.923004 197.882996 33.910999 208.141006 103.703003 220.380005 84.581001 222.188995 123.896004 225.046997 55.973999 END IONS BEGIN IONS SCANS=993 PEPMASS=268.21201 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 176.25 86.060997 184.011002 89.059998 77.929001 95.085999 64.924004 99.043999 51.561001 123.081001 372.096008 181.763 35.868999 183.100998 162.735992 204.102005 203.018005 220.410004 128.235001 222.113998 305.809998 END IONS BEGIN IONS SCANS=994 PEPMASS=268.88901 CHARGE=1 COLLISION_ENERGY=0.0 55.935001 23.283001 59.049999 1000.335022 73.065002 47.380001 87.044998 673.674011 89.059998 1419.250977 103.063004 830.559021 131.070007 328.47699 133.085999 357.075989 147.102005 203.037994 220.569 37.431 222.113007 249.901993 223.138 204.666 224.091995 69.389 END IONS BEGIN IONS SCANS=995 PEPMASS=269.11099 CHARGE=1 COLLISION_ENERGY=0.0 69.056999 531.140015 81.07 441.319 93.07 802.127991 107.085999 957.802979 135.085007 1433.092041 149.078995 976.69397 159.091995 1038.301025 163.080994 2064.169922 177.091003 2140.665039 205.093002 2640.250977 219.317993 86.387001 220.462006 72.260002 223.098999 805.09198 END IONS BEGIN IONS SCANS=996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=998 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=999 PEPMASS=270.69299 CHARGE=1 COLLISION_ENERGY=0.0 53.875 73.393997 57.07 490.332001 95.085999 189.235992 107.085999 239.533997 109.100998 287.709015 125.096001 193.675995 153.091003 452.28299 169.085999 698.234009 195.102005 52.439999 197.080994 422.470001 203.117996 73.945 219.014999 490.20401 225.147995 23.820999 END IONS BEGIN IONS SCANS=1000 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1001 PEPMASS=270.98401 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1054.874023 69.07 1035.573975 81.07 874.872009 95.085999 1281.511963 109.100998 1319.116943 119.085999 457.251007 149.132004 776.346008 169.089996 135.244995 189.164001 82.046997 211.112 81.252998 217.195007 80.297997 218.848999 651.492981 228.126007 47.764 END IONS BEGIN IONS SCANS=1002 PEPMASS=269.211 CHARGE=1 COLLISION_ENERGY=0.0 67.055 145.798996 69.07 394.592987 71.050003 1277.530029 81.07 730.520996 95.085999 666.453979 147.117004 1201.519043 149.132996 262.945007 215.179001 305.221985 220.014008 110.337997 220.731003 38.636002 225.085999 54.429001 233.190002 64.367996 END IONS BEGIN IONS SCANS=1003 PEPMASS=269.211 CHARGE=1 COLLISION_ENERGY=0.0 67.055 225.651993 71.085999 940.271973 81.07 229.951004 99.081001 871.900024 119.085999 660.039978 135.117004 341.734985 167.143005 113.133003 215.179001 107.123001 221.453995 17.476999 225.070999 107.994003 233.190994 66.663002 END IONS BEGIN IONS SCANS=1004 PEPMASS=270.849 CHARGE=1 COLLISION_ENERGY=0.0 50.110001 7.725 52.056999 14.738 60.115002 23.667999 70.066002 1653.927979 86.097 394.276001 116.070999 1679.166992 127.086998 1001.138 128.106995 375.096008 155.080994 332.825989 157.108002 151.869995 183.149002 74.949997 211.143997 59.464001 218.296997 23.59 223.574997 12.463 225.171005 25.868999 END IONS BEGIN IONS SCANS=1005 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1006 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1008 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1009 PEPMASS=270.28201 CHARGE=1 COLLISION_ENERGY=0.0 56.602001 59.223 57.07 1657.755981 58.066002 37.716999 63.057999 34.583 71.085999 1769.418945 100.771004 70.533997 130.354004 26.297001 158.164993 2041.323975 161.667999 6.969 201.994003 6.786 202.169998 44.333 212.326004 6.255 END IONS BEGIN IONS SCANS=1010 PEPMASS=271.12799 CHARGE=1 COLLISION_ENERGY=0.0 50.166 57.740002 70.066002 64.847 105.07 163.606003 107.085999 175.856003 119.085999 239.291 133.100998 217.397003 161.078995 415.453003 165.091003 379.63501 179.095001 545.97699 207.091003 846.97699 221.014008 83.421997 END IONS BEGIN IONS SCANS=1011 PEPMASS=271.08499 CHARGE=1 COLLISION_ENERGY=0.0 56.966 4.551 69.033997 16.612 93.07 19.732 119.085999 21.32 123.091003 137.145004 154.044006 90.834999 161.095993 24.962999 166.042999 61.465 184.054001 3525.381104 207.100998 71.492996 END IONS BEGIN IONS SCANS=1012 PEPMASS=271.086 CHARGE=1 COLLISION_ENERGY=0.0 55.935001 195.595001 71.93 79.614998 72.938004 206.906998 90.947998 164.511993 113.963997 569.223999 131.977005 589.801025 148.977005 62.374001 151.977005 102.952003 201.992996 29.02 END IONS BEGIN IONS SCANS=1013 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1014 PEPMASS=271.10699 CHARGE=1 COLLISION_ENERGY=0.0 58.504002 65.347 60.783001 41.431999 67.776001 235.035995 84.417 45.548 93.07 49.013 114.264 47.460999 136.089996 43.736 171.988998 42.773998 182.091995 231.091003 197.106995 299.368011 210.078995 716.526978 224.748001 77.441002 END IONS BEGIN IONS SCANS=1015 PEPMASS=271.15302 CHARGE=1 COLLISION_ENERGY=0.0 53.012001 32.368 55.777 21.489 67.055 100.876999 71.056 105.763 95.085999 250.106003 129.052002 1226.781006 168.080994 213.337006 169.095993 375.505005 183.108002 1031.709961 198.128006 1381.744995 211.113007 2243.521973 END IONS BEGIN IONS SCANS=1016 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1017 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1018 PEPMASS=271.16901 CHARGE=1 COLLISION_ENERGY=0.0 51.617001 28.528 57.07 214.175003 65.426003 20.502001 69.07 22.400999 81.811996 20.636 95.065002 149.082993 145.098999 28.378 155.085007 96.987 156.794006 19.275 159.020996 503.496002 173.095993 410.007996 211.110992 160.565002 219.662994 73.615997 220.955002 91.0 229.031006 122.820999 END IONS BEGIN IONS SCANS=1019 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1020 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1021 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1022 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1023 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1024 PEPMASS=271.39099 CHARGE=1 COLLISION_ENERGY=0.0 69.07 3905.673096 81.07 3096.218018 83.085999 2940.716064 95.085999 3565.218018 109.100998 1795.895996 133.100998 2482.957031 147.117004 637.422974 161.132996 681.890015 208.205994 495.847992 217.195007 1017.992004 218.781006 83.293999 222.608994 270.071014 225.052002 154.690002 END IONS BEGIN IONS SCANS=1025 PEPMASS=271.17899 CHARGE=1 COLLISION_ENERGY=0.0 50.308998 47.494999 56.049999 726.59198 61.040001 144.406998 116.124001 27.877001 124.636002 28.194 129.070007 415.036011 174.990005 148.962997 184.112 685.409973 188.093994 68.280998 189.005005 198.033997 203.020996 157.770996 221.024994 93.111 END IONS BEGIN IONS SCANS=1026 PEPMASS=273.09399 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 890.174011 57.070999 913.888 61.011002 541.633972 85.073997 1088.395996 97.101997 866.119019 125.096001 656.202026 133.031998 159.753998 157.121994 54.264 189.112 36.278999 197.117004 32.167999 215.128998 742.596985 219.824005 19.889999 225.098007 68.238998 231.175003 19.069 END IONS BEGIN IONS SCANS=1027 PEPMASS=271.19 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 467.419006 69.070999 237.365997 83.085999 154.932999 107.085999 177.296997 111.059998 129.862 153.091003 256.920013 197.153 27.131001 209.154007 183.403 215.046005 55.344002 220.268005 64.068001 220.516998 59.522999 END IONS BEGIN IONS SCANS=1028 PEPMASS=271.22601 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 174.063004 73.028999 261.237 83.085999 153.432007 85.101997 778.375 95.085999 179.712006 135.117004 160.561005 153.126999 76.594002 157.121994 216.026001 END IONS BEGIN IONS SCANS=1029 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1030 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1031 PEPMASS=271.91599 CHARGE=1 COLLISION_ENERGY=0.0 53.035999 33.082001 54.189999 9.373 56.298 8.305 56.966 14.069 84.959999 2053.179932 102.971001 289.520996 118.960999 12.574 120.981003 54.835999 174.899994 631.906006 192.910995 2020.494019 210.921005 1119.35498 220.906006 708.763 238.916 588.383972 248.901001 304.597992 END IONS BEGIN IONS SCANS=1032 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1033 PEPMASS=272.19 CHARGE=1 COLLISION_ENERGY=0.0 50.187 17.454 56.474998 20.518 57.070999 356.123993 109.101997 382.727997 137.095993 139.104996 139.076004 388.778992 149.132004 199.123993 151.147995 239.544006 167.143005 139.824005 195.138 4628.164062 218.001999 26.580999 219.024994 31.577 222.903 26.924999 END IONS BEGIN IONS SCANS=1034 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1035 PEPMASS=272.20099 CHARGE=1 COLLISION_ENERGY=0.0 50.983002 43.328999 55.055 71.380997 64.367996 26.802999 67.049004 29.664 108.077003 1568.637939 133.100998 824.135986 150.091003 695.215027 152.106995 526.731995 159.117004 199.322998 173.132004 286.187012 199.149002 76.983002 218.994995 59.264 221.052002 24.044001 224.598007 27.569 225.054993 35.139999 END IONS BEGIN IONS SCANS=1036 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1037 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1038 PEPMASS=272.22101 CHARGE=1 COLLISION_ENERGY=0.0 50.816002 40.173 57.070999 194.798996 71.085999 172.184006 79.055 35.653999 81.07 46.158001 90.055 553.348022 135.117004 52.629002 141.126999 271.567993 155.035004 37.553001 162.061996 33.417999 204.460999 27.384001 209.188995 170.447006 217.880997 257.776001 225.098999 40.462002 END IONS BEGIN IONS SCANS=1039 PEPMASS=272.22101 CHARGE=1 COLLISION_ENERGY=0.0 56.939999 268.203003 71.085999 133.557007 72.044998 196.001007 90.055 871.684021 95.085999 146.167007 113.097 78.315002 159.020996 41.339001 183.173996 125.068001 222.654999 99.334 END IONS BEGIN IONS SCANS=1040 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1041 PEPMASS=272.229 CHARGE=1 COLLISION_ENERGY=0.0 50.140999 52.333 57.070999 564.781006 63.57 38.825001 69.070999 100.591003 83.085999 79.719002 109.101997 87.308998 127.112 558.25 135.080002 157.388 194.076996 30.195999 208.867004 22.818001 219.175003 173.369003 225.024002 107.999001 237.184998 692.609985 254.248993 76.194 END IONS BEGIN IONS SCANS=1042 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1043 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1044 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1045 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1046 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1047 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1048 PEPMASS=272.22198 CHARGE=1 COLLISION_ENERGY=0.0 57.07 188.815002 58.066002 111.163002 71.085999 100.749001 86.059998 480.575012 100.075996 811.888977 118.085999 115.710999 163.376999 21.808001 190.380997 17.684 217.084 21.01 219.246994 130.598007 END IONS BEGIN IONS SCANS=1049 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1050 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1051 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1052 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1053 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1054 PEPMASS=272.258 CHARGE=1 COLLISION_ENERGY=0.0 57.07 226.794006 57.810001 19.763 62.061001 1988.07605 71.085999 189.578003 85.101997 89.892998 95.085999 133.264008 127.968002 17.908001 133.897995 19.497999 138.912994 18.705999 153.279999 14.564 203.744003 18.289 218.919006 106.791 220.584 65.238998 225.108994 37.789001 END IONS BEGIN IONS SCANS=1055 PEPMASS=272.258 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 385.803986 58.066002 881.242004 66.825996 31.070999 71.085999 257.567993 85.101997 83.045998 104.070999 1032.259033 117.222 28.243999 147.593994 32.084999 149.233002 18.576 196.462006 25.443001 219.186996 56.946999 225.054993 138.102997 END IONS BEGIN IONS SCANS=1056 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1057 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1058 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1059 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1060 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1061 PEPMASS=273.16699 CHARGE=1 COLLISION_ENERGY=0.0 68.290001 1182.045044 86.067001 200.330002 93.07 101.829002 105.07 172.356003 143.085999 303.605011 157.100998 602.934021 171.110001 586.817017 185.095993 553.937012 199.098999 1074.562988 213.091003 249.610001 219.311005 82.660004 219.834 69.137001 END IONS BEGIN IONS SCANS=1062 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1063 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN 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31.339001 END IONS BEGIN IONS SCANS=1129 PEPMASS=275.20001 CHARGE=1 COLLISION_ENERGY=0.0 57.278 59.014999 71.050003 297.332001 107.085999 502.470001 121.100998 478.138 133.100998 622.309998 157.100998 703.830994 159.117004 1025.079956 173.132004 1821.10498 199.147995 442.681 201.126999 223.167999 220.455994 152.791 225.117004 90.796997 END IONS BEGIN IONS SCANS=1130 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1131 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1132 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1133 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1134 PEPMASS=275.638 CHARGE=1 COLLISION_ENERGY=0.0 57.063999 1999.769043 71.071999 1888.392944 85.101997 690.403992 89.059998 2213.200928 95.085999 913.900024 107.070999 557.684021 151.139999 316.914001 169.158997 176.598007 217.052002 23.018999 220.658997 20.046 220.860001 49.68 225.089005 45.946999 232.147995 17.42 END IONS BEGIN IONS SCANS=1135 PEPMASS=275.22101 CHARGE=1 COLLISION_ENERGY=0.0 57.07 169.567993 59.049999 379.399994 71.085999 113.959999 75.044998 87.609001 103.039001 340.729004 117.055 584.669006 132.643005 22.493999 135.065002 19.399 159.117004 21.548 163.878006 19.502001 218.005997 86.486 218.283997 154.636002 END IONS BEGIN IONS SCANS=1136 PEPMASS=276.108 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 33.499001 83.060997 69.026001 84.044998 373.928009 96.044998 198.901993 98.059998 316.819 126.055 866.609985 138.054993 3515.295898 144.063995 1016.291016 168.065002 356.088989 186.076004 161.371994 190.988007 45.665001 195.171005 6.053 217.785004 5.296 221.063004 6.202 END IONS BEGIN IONS SCANS=1137 PEPMASS=276.11899 CHARGE=1 COLLISION_ENERGY=0.0 50.012001 81.843002 55.382999 60.914001 57.445 44.826 72.044998 1872.636963 73.028999 15330.387695 90.055 2119.754883 147.072998 13.37 162.235001 14.957 167.625 9.82 181.235992 11.526 204.098007 1282.041016 220.406006 3.387 220.621994 4.77 225.069 737.567993 END IONS BEGIN IONS SCANS=1138 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1139 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1140 PEPMASS=277.11301 CHARGE=1 COLLISION_ENERGY=0.0 54.405998 12.61 60.938 7.734 69.030998 3345.426025 87.043999 2636.958008 105.055 573.177002 131.070007 21.940001 155.070999 229.175995 173.080002 78.140999 184.513 6.81 191.091003 10.051 217.453003 6.102 218.910004 40.644001 221.737 3.576 END IONS BEGIN IONS SCANS=1141 PEPMASS=276.15799 CHARGE=2 COLLISION_ENERGY=0.0 55.055 310.399994 60.056 341.674988 72.081001 712.25 98.059998 999.070007 114.102997 707.528015 131.128998 1424.255981 157.108994 479.026001 171.044006 87.315002 211.097 32.141998 219.947006 39.448002 221.464996 22.108999 246.634003 157.162003 336.158997 17.122 362.140015 2.932 395.208008 426.936005 396.210999 14.019 420.199005 4.985 421.187012 26.357 END IONS BEGIN IONS SCANS=1142 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1143 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209.863007 107.085999 166.798004 149.024002 1322.30896 175.076004 81.973999 179.106995 60.634998 203.070007 36.955002 217.141006 481.761993 219.768997 32.523998 225.011993 102.476997 END IONS BEGIN IONS SCANS=1167 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1168 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1169 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1170 PEPMASS=279.09799 CHARGE=1 COLLISION_ENERGY=0.0 57.07 5863.49707 67.055 1300.842041 81.07 2867.388916 95.084999 2240.406006 109.099998 1413.637939 121.087997 1796.640015 149.024002 15811.765625 159.084 1395.249023 219.065002 2309.61499 225.078003 991.838013 235.169006 12.118 295.087006 0.101 END IONS BEGIN IONS SCANS=1171 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1172 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1173 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1174 PEPMASS=279.159 CHARGE=1 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CHARGE=1 COLLISION_ENERGY=0.0 54.813999 12.328 57.056 1374.321045 73.028999 229.429993 85.065002 20.365 99.116997 46.132999 101.059998 59.241001 161.097 5.36 171.138 3139.446045 175.147995 6.452 179.539001 6.187 220.684006 26.106001 END IONS BEGIN IONS SCANS=1182 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1183 PEPMASS=278.13901 CHARGE=1 COLLISION_ENERGY=0.0 51.937 6.065 56.049999 181.645004 61.011002 49.192001 65.620003 6.965 102.055 248.917007 121.065002 72.214996 130.050003 784.617981 149.095993 1599.875 169.800995 9.08 188.791 6.406 200.453003 4.655 204.203003 6.444 END IONS BEGIN IONS SCANS=1184 PEPMASS=278.13901 CHARGE=1 COLLISION_ENERGY=0.0 55.441002 4.722 56.049999 16.834 69.008003 7.595 84.081001 82.095001 102.055 71.398003 114.092003 558.047974 142.085999 1284.776001 149.095993 467.729004 159.080002 9.694 170.080994 320.778015 177.091003 142.104004 219.095001 18.118 219.964005 14.438 END IONS BEGIN IONS SCANS=1185 PEPMASS=279.72198 CHARGE=1 COLLISION_ENERGY=0.0 55.055 380.511993 59.560001 21.773001 67.055 36.828999 83.065002 198.919998 97.101997 758.440002 107.085999 173.720993 125.096001 1549.064941 143.106995 462.660004 165.074005 79.764999 189.112 325.041992 220.546005 288.791992 227.128006 338.971008 234.113998 69.447998 END IONS BEGIN IONS SCANS=1186 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1187 PEPMASS=279.61099 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1364.901978 69.042999 1039.380981 71.085999 1329.516968 85.101997 1083.062988 89.059998 4405.006836 125.096001 2148.429932 133.085999 608.294983 151.095993 529.814026 159.117004 63.514 219.085999 172.332001 219.367996 32.313 222.447006 54.764999 225.104996 77.762001 233.153 17.882 END IONS BEGIN IONS SCANS=1188 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1189 PEPMASS=279.12701 CHARGE=1 COLLISION_ENERGY=0.0 69.051003 1015.406006 105.07 1824.409058 119.085999 1597.973022 131.085999 767.393982 145.098999 3810.605957 159.100998 3342.636963 173.100006 4453.727051 187.108994 4529.004883 215.108002 4212.417969 219.089996 1689.675049 233.119003 4909.056152 END IONS BEGIN IONS SCANS=1190 PEPMASS=279.091 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 63.111 69.033997 20.299 69.769997 121.824997 96.056 427.377991 113.016998 1718.360962 137.082001 759.838989 154.042999 1953.246948 163.098007 687.986023 173.095993 238.481003 209.085007 1045.084961 233.115997 131.158997 234.069 119.424004 END IONS BEGIN IONS SCANS=1191 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1192 PEPMASS=279.112 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 544.995972 70.066002 59.609001 81.07 165.460999 93.07 300.088013 113.016998 216.727997 135.117004 179.382004 145.100998 57.435001 154.042999 408.290009 163.097 146.518997 209.084 229.595993 215.106003 121.742996 219.057999 249.082993 225.056 29.176001 228.768005 19.266001 END IONS BEGIN IONS SCANS=1193 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1194 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1195 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1196 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1197 PEPMASS=279.16 CHARGE=1 COLLISION_ENERGY=0.0 81.07 1806.06604 95.084 1493.682983 107.085999 1444.310059 109.079002 1443.369995 145.100998 840.687012 159.110992 1558.468994 173.123993 907.072998 215.134003 1031.102051 219.110001 2297.210938 220.613007 65.012001 233.153 1629.564941 END IONS BEGIN IONS SCANS=1198 PEPMASS=279.133 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 601.028015 70.066002 108.464996 87.043999 614.463989 99.043999 324.164001 111.044998 224.347 122.070999 198.408997 159.080002 174.720001 161.074997 115.529999 188.093994 211.408005 217.134003 37.819 219.218002 77.508003 220.852005 92.188004 223.419998 50.137001 END IONS BEGIN IONS SCANS=1199 PEPMASS=279.15201 CHARGE=1 COLLISION_ENERGY=0.0 51.898998 12.267 61.011002 11.056 70.066002 32.937 86.097 924.593018 120.081001 3694.501953 132.102005 92.82 138.052994 361.210999 149.022995 39.368 182.078995 693.963013 218.518997 10.558 219.063004 37.453999 220.580002 8.862 221.934006 5.911 END IONS BEGIN IONS SCANS=1200 PEPMASS=281.04901 CHARGE=1 COLLISION_ENERGY=0.0 69.039001 416.424011 70.066002 558.796021 73.045998 3144.01709 91.057999 5454.347168 119.085999 2098.330078 147.091003 4686.722168 161.091003 2897.844971 175.089996 3976.485107 189.100998 4906.765137 217.106003 4677.76416 219.160004 540.026978 225.042007 496.928009 235.119003 2609.311035 END IONS BEGIN IONS SCANS=1201 PEPMASS=279.134 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 32.709999 70.066002 660.151001 91.055 123.432999 104.053001 54.344002 116.070999 1974.995972 119.049004 180.852005 136.076004 2305.491943 181.054001 189.970001 215.139008 27.605 217.132996 25.143 225.029007 35.465 232.139999 11.983 247.108002 137.270996 END IONS BEGIN IONS SCANS=1202 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1203 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1204 PEPMASS=279.134 CHARGE=1 COLLISION_ENERGY=0.0 50.379002 5.759 52.790001 6.009 62.644001 7.613 70.066002 91.725998 72.081001 92.760002 84.081001 22.799999 138.009003 7.44 147.091003 2608.930908 149.022995 35.863998 163.031998 8.426 205.098999 8.069 219.056 15.409 219.554993 17.989 225.067001 39.784 END IONS BEGIN IONS SCANS=1205 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1206 PEPMASS=280.85199 CHARGE=1 COLLISION_ENERGY=0.0 55.865002 59.028 70.420998 51.088001 73.046997 2646.238037 81.066002 142.281998 88.818001 128.975998 91.057999 4246.816895 133.072998 144.412994 136.061996 133.613998 147.091003 55.839001 151.822006 27.858999 175.087997 468.687988 218.014999 1503.796021 219.024002 140.117996 225.054993 1579.935059 249.085007 29.483 END IONS BEGIN IONS SCANS=1207 PEPMASS=279.13501 CHARGE=1 COLLISION_ENERGY=0.0 54.970001 29.296 70.066002 95.244003 72.081001 177.229996 86.097 37.352001 120.081001 160.487 136.076004 59.272999 146.084 168.936005 149.024002 78.931 175.123001 209.973007 188.095001 351.317993 203.117996 1226.171021 218.182007 118.889 219.057007 42.902 225.119003 44.075001 END IONS BEGIN IONS SCANS=1208 PEPMASS=279.13599 CHARGE=1 COLLISION_ENERGY=0.0 55.055 31.559999 69.033997 107.943001 120.081001 119.450996 145.080002 182.108994 159.080002 353.050995 161.095993 271.641998 187.074997 371.98999 203.117996 564.823975 219.162994 103.105003 229.097 559.127014 230.080994 158.912003 END IONS BEGIN IONS SCANS=1209 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1210 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1211 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1212 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1213 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1214 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1215 PEPMASS=279.17099 CHARGE=1 COLLISION_ENERGY=0.0 62.566002 14.188 69.070999 153.190002 70.067001 111.603996 86.097 2757.740967 120.081001 311.864014 136.076004 26.280001 149.022995 36.660999 166.085999 159.197006 182.078995 35.400002 205.085007 30.094 219.057999 101.333 219.395004 33.883999 225.046005 74.791 END IONS BEGIN IONS SCANS=1216 PEPMASS=281.991 CHARGE=1 COLLISION_ENERGY=0.0 57.07 7132.064941 69.07 11508.095703 81.07 9185.827148 83.085999 8039.806152 95.085999 10669.144531 109.100998 5191.175781 135.117004 2236.129883 219.914001 608.710022 225.085007 2307.083984 247.240997 415.451996 265.200012 3705.538086 299.061005 2141.419922 301.05899 179.822006 END IONS BEGIN IONS SCANS=1217 PEPMASS=279.202 CHARGE=1 COLLISION_ENERGY=0.0 52.990002 64.249001 55.055 177.102997 69.059998 616.067017 81.07 551.325989 83.071999 379.699005 95.085999 528.252991 125.065002 739.765015 141.054993 335.06601 153.059998 435.865997 194.445999 31.222 209.117996 19.84 219.082993 450.692993 223.132004 87.115997 225.057999 341.136993 END IONS BEGIN IONS SCANS=1218 PEPMASS=280.806 CHARGE=1 COLLISION_ENERGY=0.0 55.055 107.932999 69.07 220.367004 81.07 183.679001 93.07 103.350998 111.049004 866.127991 135.117004 48.611 147.117004 114.010002 201.162994 52.265999 203.375 34.874001 219.056 55.674999 220.279007 47.439999 END IONS BEGIN IONS SCANS=1219 PEPMASS=280.13599 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 5.441 69.033997 3.292 70.057999 102.283997 88.075996 1131.618042 117.07 135.235992 128.106995 515.299988 137.042007 70.508003 146.072998 191.593002 165.072998 2677.35498 193.067993 124.910004 217.817001 4.433 217.998001 4.366 220.675003 6.165 234.113007 24.195999 END IONS BEGIN IONS SCANS=1220 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1221 PEPMASS=280.19 CHARGE=1 COLLISION_ENERGY=0.0 50.112 18.301001 51.243999 17.704 54.845001 18.419001 67.055 181.979004 119.085999 144.091003 126.091003 369.32901 137.095993 608.552002 138.091003 297.917999 164.106995 120.759003 220.061005 82.794998 225.106995 27.43 END IONS BEGIN IONS SCANS=1222 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1223 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1224 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1225 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1226 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1227 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1228 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1229 PEPMASS=281.09601 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 472.298004 73.046997 1228.003052 81.046997 973.97699 91.057999 2179.38501 122.070999 3592.253906 123.079002 4868.49707 147.059006 228.358994 165.076996 1496.956055 217.093002 37.219002 221.121002 30.722 225.057999 810.796021 245.121994 733.098022 END IONS BEGIN IONS SCANS=1230 PEPMASS=281.12701 CHARGE=1 COLLISION_ENERGY=0.0 57.034 50.362999 61.011002 208.078003 69.033997 95.918999 73.046997 342.359009 88.040001 243.438995 91.057999 626.901001 120.081001 725.195007 147.091003 2825.606934 166.085999 346.122986 175.087006 127.913002 200.070007 204.632996 218.694 26.959 219.078995 43.250999 220.100998 12.828 223.031998 12.55 END IONS BEGIN IONS SCANS=1231 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1232 PEPMASS=281.05099 CHARGE=1 COLLISION_ENERGY=0.0 52.75 46.172001 61.011002 248.195999 70.755997 2550.131104 73.046997 37098.515625 74.764 6789.882812 91.057999 64595.953125 114.073997 666.348999 137.082001 744.945007 164.919998 2.406 179.091995 379.285004 207.042007 38.522999 219.636993 0.912 221.139999 0.41 225.042999 25420.671875 227.014999 5259.829102 END IONS BEGIN IONS SCANS=1233 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1234 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1235 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1236 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1237 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1238 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1239 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1240 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1241 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1242 PEPMASS=281.099 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 13.663 73.046997 38.945999 74.060997 59.591 91.057999 74.431 120.069 159.623001 136.061996 2282.022949 162.041 1281.781006 189.091003 14.529 220.052002 18.221001 221.044006 16.141001 224.132996 1.448 225.042007 8.568 END IONS BEGIN IONS SCANS=1243 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1244 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1245 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1246 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1247 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1248 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1249 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1250 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1251 PEPMASS=281.138 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 104.539001 73.046997 334.450012 91.057999 645.34198 107.085999 569.372009 119.085999 585.73999 161.104004 344.481995 175.112 943.883972 189.126999 927.578003 203.106995 320.411987 217.121994 1409.937988 235.132996 1072.682983 END IONS BEGIN IONS SCANS=1252 PEPMASS=281.159 CHARGE=1 COLLISION_ENERGY=0.0 59.061001 9.029 81.044998 236.705994 120.081001 290.089996 122.070999 809.528015 123.079002 378.217987 124.086998 135.934998 134.095993 1992.733032 218.128006 2.275 218.774002 3.674 221.139008 57.139 249.134003 25.535999 END IONS BEGIN IONS SCANS=1253 PEPMASS=281.15302 CHARGE=1 COLLISION_ENERGY=0.0 51.111 8.482 55.701 16.363001 68.999001 514.606995 81.07 21.584999 91.057999 50.490002 107.085999 22.813999 123.080002 66.592003 133.065002 3349.112061 175.074997 818.450989 180.477005 5.468 218.580994 29.055 221.132004 19.789 223.462006 16.834999 225.119003 5.385 END IONS BEGIN IONS SCANS=1254 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1255 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1256 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1257 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1258 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1259 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1260 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1261 PEPMASS=282.75299 CHARGE=1 COLLISION_ENERGY=0.0 81.07 1274.738037 91.057999 615.745972 95.083 1948.379028 107.085999 1349.149048 109.098999 1045.02002 121.084999 1028.292969 149.100006 922.427979 185.132004 155.684006 203.143005 259.923004 225.076996 561.062012 229.100998 165.848007 247.112 98.244003 END IONS BEGIN IONS SCANS=1262 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1263 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1264 PEPMASS=282.11801 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 856.310974 62.014999 127.75 63.007 27.257 67.055 102.889 81.07 138.770996 82.073997 136.324005 136.119995 94.420998 153.360001 30.469999 160.119995 130.182999 178.130997 84.375999 218.080994 29.205 218.729996 91.648003 223.378006 52.067001 227.871994 25.166 244.143997 73.160004 END IONS BEGIN IONS SCANS=1265 PEPMASS=282.14401 CHARGE=1 COLLISION_ENERGY=0.0 50.682999 58.894001 51.807999 43.437 70.066002 375.256012 74.024002 388.971008 84.081001 287.899994 91.057999 188.723999 148.255997 46.187 149.126007 306.532013 151.074997 215.056 178.085999 408.214996 218.080994 57.757999 221.324005 126.258003 222.149994 82.739998 224.091003 72.522003 END IONS BEGIN IONS SCANS=1266 PEPMASS=282.133 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 308.997986 69.070999 413.957001 85.065002 37.271999 99.081001 88.799004 103.075996 154.570999 150.054993 84.337997 164.070999 55.492001 178.050003 325.960999 180.065002 226.804001 182.082001 104.551003 236.126999 23.899 246.112 149.798996 END IONS BEGIN IONS SCANS=1267 PEPMASS=282.15701 CHARGE=2 COLLISION_ENERGY=0.0 50.242001 32.695999 50.952 15.691 70.066002 1015.018005 110.070999 281.056 116.070999 563.429016 120.081001 1562.140015 129.102005 197.240005 136.076004 246.815002 175.119003 143.304001 218.029007 29.621 218.686996 48.907001 219.854996 23.792999 220.955002 25.922001 225.110001 73.565002 300.062012 1910.381958 301.128998 100.401001 304.165985 8.816 325.803009 8.489 338.687012 6.825 359.207001 6.088 370.411987 5.182 399.234985 43.347 END IONS BEGIN IONS SCANS=1268 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1269 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1270 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1271 PEPMASS=282.185 CHARGE=1 COLLISION_ENERGY=0.0 54.223999 23.577 58.551998 11.616 69.07 21.381001 91.055 52.658001 105.07 82.480003 119.085999 1453.582031 133.100998 128.151993 134.095993 79.093002 180.522003 16.368 223.449005 24.339001 225.132996 37.000999 236.143997 22.556999 END IONS BEGIN IONS SCANS=1272 PEPMASS=282.19101 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 181.811005 73.046997 58.865002 74.097 501.664001 84.081001 168.085007 110.058998 59.108002 134.097 161.257004 135.697006 54.910999 147.078995 47.076 190.085999 75.945 192.102005 62.304001 218.093002 363.335999 220.386993 135.970001 END IONS BEGIN IONS SCANS=1273 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1274 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1275 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1276 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1277 PEPMASS=282.27899 CHARGE=1 COLLISION_ENERGY=0.0 55.055 154.440994 57.070999 270.467987 69.07 442.927002 83.085999 406.884003 97.100998 350.971008 111.098999 163.339005 134.095993 256.550995 142.158997 80.828003 149.132996 122.641998 200.201004 148.192993 221.052994 318.84201 224.423996 34.949001 247.240005 36.207001 END IONS BEGIN IONS SCANS=1278 PEPMASS=282.91 CHARGE=1 COLLISION_ENERGY=0.0 50.157001 37.696999 51.696999 55.042 55.060001 29.546 74.889999 129.932007 84.959999 338.506989 89.059998 143.882996 113.963997 22.739 208.882996 957.414978 221.796997 46.285 226.893997 181.085999 231.899002 1405.956055 236.878006 1150.30896 249.910995 46.897999 END IONS BEGIN IONS SCANS=1279 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1280 PEPMASS=283.078 CHARGE=1 COLLISION_ENERGY=0.0 54.550999 9.06 56.071999 6.889 71.060997 147.098999 77.005997 119.482002 86.059998 28.848 102.967003 268.644012 118.031998 514.598999 147.059006 1033.276978 148.973007 188.416 166.983002 219.992996 195.014008 270.187012 212.041 84.681999 217.960999 36.257999 219.100998 27.259001 220.056 16.235001 END IONS BEGIN IONS SCANS=1281 PEPMASS=283.117 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 129.201004 83.050003 204.669998 93.07 226.556 107.085999 694.656982 119.085999 675.109985 149.095993 879.059998 173.095993 987.015015 177.091003 1484.458984 191.102005 1757.156982 219.100006 2061.87207 237.112 690.133972 247.106995 526.890015 265.113007 383.399994 END IONS BEGIN IONS SCANS=1282 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1283 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1284 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1285 PEPMASS=283.17499 CHARGE=2 COLLISION_ENERGY=0.0 70.065002 33.312 74.060997 85.619003 84.063004 90.626999 89.059998 1074.880005 120.081001 170.483994 129.102005 124.582001 133.085999 283.898987 151.074997 12.937 158.093994 13.641 219.082993 44.375 219.804001 52.289001 222.113998 13.356 END IONS BEGIN IONS SCANS=1286 PEPMASS=283.95001 CHARGE=1 COLLISION_ENERGY=0.0 57.056999 1553.770996 69.070999 1760.244995 81.07 2112.937988 89.059998 2747.343018 95.085999 2864.696045 109.100998 2005.196045 133.093002 1176.725952 147.113007 291.783997 161.132004 720.616028 215.179993 338.73999 219.507004 483.427002 220.447006 77.429001 222.307999 54.416 225.078003 103.794998 251.199997 365.800995 END IONS BEGIN IONS SCANS=1287 PEPMASS=283.66901 CHARGE=1 COLLISION_ENERGY=0.0 52.894001 22.360001 70.066002 185.990997 72.081001 43.811001 87.044998 130.100006 89.059998 10352.803711 107.070999 245.005997 133.085999 3971.73291 151.113007 244.335999 177.112 484.630005 191.076996 100.380997 195.123001 168.473999 219.070999 102.942001 221.414993 64.931999 239.149002 1559.396973 END IONS BEGIN IONS SCANS=1288 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1289 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1290 PEPMASS=283.19 CHARGE=1 COLLISION_ENERGY=0.0 55.055 252.75 57.070999 580.440002 69.07 945.731995 83.085999 353.428009 85.065002 359.998993 135.117004 197.667007 153.128006 23.836 201.091995 9.191 218.528 63.201 225.052002 59.908001 END IONS BEGIN IONS SCANS=1291 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1292 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1293 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1294 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1295 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1296 PEPMASS=283.479 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 554.710022 60.081001 266.213013 69.070999 220.535995 71.085999 477.753998 81.07 310.872986 123.116997 68.484001 141.126999 269.648987 183.593994 31.035999 219.694 325.503998 249.257004 36.187 END IONS BEGIN IONS SCANS=1297 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1298 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1299 PEPMASS=283.60101 CHARGE=2 COLLISION_ENERGY=0.0 50.199001 33.68 55.019001 65.709 70.066002 66.845001 76.040001 428.618988 84.044998 1896.76001 130.050003 1285.03894 142.085999 122.695999 159.059006 90.07 177.031998 172.815002 184.097 152.072006 220.595993 145.953995 225.020996 32.118999 243.042999 69.291 259.110992 30.349001 261.127014 628.765015 301.058014 23.563 324.276001 16.667 327.942993 14.962 334.125 159.020004 335.084991 4.648 366.115997 4.079 437.153992 208.718994 438.15799 1.786 444.351013 6.547 451.570007 7.227 506.686005 6.467 END IONS BEGIN IONS SCANS=1300 PEPMASS=284.13699 CHARGE=2 COLLISION_ENERGY=0.0 60.044998 238.328995 72.081001 324.554993 89.059998 124.943001 107.085999 148.395996 114.102997 219.912003 131.128998 307.951996 151.074997 111.934998 192.100998 307.109985 210.089005 287.82901 220.098007 187.098999 238.106995 223.621002 263.070007 170.427994 266.10199 802.526978 302.05899 72.348 393.19101 41.078999 END IONS BEGIN IONS SCANS=1301 PEPMASS=284.134 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 178.235992 87.044998 260.509003 89.059998 142.742996 103.046997 1589.313965 119.07 170.492996 147.065002 138.248993 163.095993 36.597 191.091003 37.914001 192.102005 22.839001 220.098007 71.748001 221.072998 238.054993 266.102997 83.228996 END IONS BEGIN IONS SCANS=1302 PEPMASS=284.979 CHARGE=1 COLLISION_ENERGY=0.0 54.933998 92.078003 56.123001 5.249 70.066002 954.570007 72.082001 5.714 86.097 18.157 114.055 1021.892029 130.065002 1178.64502 144.078003 501.307007 170.059998 880.745972 172.076004 153.807999 197.061996 44.622002 219.641006 10.536 220.192001 23.292999 239.117996 18.181 253.164993 7.495 END IONS BEGIN IONS SCANS=1303 PEPMASS=284.18399 CHARGE=1 COLLISION_ENERGY=0.0 51.459999 120.431999 69.033997 189.886002 84.988998 80.700996 114.702003 75.693001 125.096001 609.573975 126.099998 455.734009 154.785995 57.41 178.406006 66.851997 184.115997 48.915001 193.121994 90.100998 END IONS BEGIN IONS SCANS=1304 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1305 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1306 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1307 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1308 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1309 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1310 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1311 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1312 PEPMASS=284.29501 CHARGE=1 COLLISION_ENERGY=0.0 57.07 1373.187988 71.085999 657.677979 74.060997 475.894989 88.075996 2199.711914 102.092003 1313.104004 116.107002 367.230011 130.121994 69.179001 172.169998 29.867001 186.184998 30.691 200.201004 41.249001 214.216003 45.299 225.089996 134.871994 228.231995 27.712 END IONS BEGIN IONS SCANS=1313 PEPMASS=284.29501 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 596.049988 72.003998 315.946991 73.028999 312.428986 96.850998 103.384003 116.107002 107.898003 135.115005 117.972 155.740997 161.378006 END IONS BEGIN IONS SCANS=1314 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1315 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1316 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1317 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1318 PEPMASS=285.12299 CHARGE=1 COLLISION_ENERGY=0.0 55.150002 99.184998 59.049999 375.265991 69.063004 121.793999 93.07 84.480003 95.085999 160.253998 121.100998 106.596001 137.089996 45.771 171.080994 535.34198 227.143005 274.457001 229.121994 233.688004 253.067993 2686.363037 257.062988 163.089996 267.084015 559.583984 END IONS BEGIN IONS SCANS=1319 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1320 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1321 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1322 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1323 PEPMASS=285.11099 CHARGE=1 COLLISION_ENERGY=0.0 54.035 10.489 59.061001 27.684999 70.066002 73.997002 81.044998 1601.255981 122.070999 1851.426025 123.079002 1188.770996 124.086998 580.950989 136.052002 209.470993 146.037003 60.546001 164.919998 52.361 199.063004 38.678001 218.563004 11.708 221.139999 41.662998 240.089005 95.93 249.134995 62.466 END IONS BEGIN IONS SCANS=1324 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1325 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1326 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1327 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1328 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1329 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1330 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1331 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1332 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1333 PEPMASS=285.20599 CHARGE=1 COLLISION_ENERGY=0.0 55.055 325.523987 67.055 102.619003 81.07 128.697998 83.085999 183.095001 97.100998 663.406982 125.096001 1015.231018 143.106995 156.591995 180.807999 10.415 219.384003 48.514 219.992004 34.338001 222.098007 26.735001 240.231995 140.404007 END IONS BEGIN IONS SCANS=1334 PEPMASS=285.20499 CHARGE=1 COLLISION_ENERGY=0.0 55.055 135.630997 69.07 222.722 81.07 66.786003 83.085999 306.311005 93.07 167.729996 107.085999 170.945007 149.132996 524.323975 167.143005 205.514999 172.335007 20.039 220.675995 67.408997 225.048996 51.997002 END IONS BEGIN IONS SCANS=1335 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1336 PEPMASS=286.686 CHARGE=1 COLLISION_ENERGY=0.0 51.551998 60.543999 57.070999 244.858002 69.070999 570.580994 81.070999 281.898987 85.066002 273.608002 109.101997 236.569 139.113007 102.445 146.951996 47.328999 197.906006 41.394001 207.768005 40.0 218.100006 698.742981 224.632004 57.789001 END IONS BEGIN IONS SCANS=1337 PEPMASS=286.95999 CHARGE=1 COLLISION_ENERGY=0.0 50.244999 36.351002 69.07 468.365997 81.07 617.390015 95.085999 481.471008 121.100998 459.872009 133.100998 1584.824951 147.091003 323.631989 159.117004 454.315002 171.117004 269.753998 173.132004 777.513 225.067993 198.785004 END IONS BEGIN IONS SCANS=1338 PEPMASS=285.29001 CHARGE=1 COLLISION_ENERGY=0.0 57.07 724.010986 71.085999 336.671997 81.07 294.263 86.097 753.184998 95.085999 866.44397 109.100998 654.580994 145.100998 73.190002 183.162994 1051.019043 207.138 125.144997 211.121994 115.581001 220.550003 121.349998 225.080002 532.52002 240.231995 3889.335938 END IONS BEGIN IONS SCANS=1339 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1340 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1341 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1342 PEPMASS=287.061 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 1363.915039 72.081001 551.197998 84.075996 391.440002 86.097 3346.087891 116.070999 1461.886963 129.102005 1225.014038 143.117996 925.478027 157.126999 405.977997 223.425003 34.595001 225.031998 133.544998 229.154999 23.118999 239.149994 173.261993 240.132996 112.267998 304.157013 3.689 329.279999 3.392 353.263 6.024 380.950012 4.907 401.210999 5.356 408.984985 4.737 478.652008 5.279 END IONS BEGIN IONS SCANS=1343 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1344 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1345 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1346 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1347 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1348 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1349 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1350 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1351 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1352 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1353 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1354 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1355 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1356 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1357 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1358 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1359 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1360 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1361 PEPMASS=286.237 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 214.348007 71.085999 305.147003 81.07 178.244003 95.085999 147.285995 135.093994 86.652 141.126999 270.15799 155.141998 91.888 220.257004 44.223 221.335007 52.07 223.205994 59.575001 225.037003 53.575001 226.216003 725.005005 251.201004 393.455994 END IONS BEGIN IONS SCANS=1362 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1363 PEPMASS=286.237 CHARGE=1 COLLISION_ENERGY=0.0 50.681 28.306 51.902 25.622 57.070999 536.721985 58.066002 117.649002 107.085999 130.233002 109.059998 76.013 125.68 25.409 127.112 532.655029 135.080994 26.511 149.097 31.309 187.625 21.283001 215.179001 92.492996 233.190002 241.169998 248.673004 23.472 END IONS BEGIN IONS SCANS=1364 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1365 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1366 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1367 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1368 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1369 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1370 PEPMASS=0.0 CHARGE=0 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PEPMASS=287.069 CHARGE=1 COLLISION_ENERGY=0.0 67.055 265.082001 75.014 177.404999 76.022003 261.713013 104.016998 167.533997 132.011002 247.839996 138.054993 1285.546997 168.048004 36.874001 196.042999 23.527 213.070999 198.289001 218.998993 48.418999 219.179001 40.386002 255.112 160.630997 END IONS BEGIN IONS SCANS=1385 PEPMASS=287.125 CHARGE=1 COLLISION_ENERGY=0.0 56.308998 12.731 60.044998 275.97699 70.066002 97.518997 84.081001 88.320999 121.069 155.371994 139.074997 3080.413086 145.516998 7.356 153.054001 53.764999 171.065002 80.580002 177.072006 26.188999 218.311996 7.056 222.128998 20.302999 223.059006 9.319 224.975998 9.926 END IONS BEGIN IONS SCANS=1386 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1387 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1388 PEPMASS=288.32999 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 86.932999 57.672001 37.603001 81.033997 24.125 83.050003 84.882004 105.07 55.138 143.085999 123.852997 145.100998 122.867996 157.100998 66.410004 161.097 62.942001 201.091003 81.662003 215.115997 738.437012 219.945007 205.707993 220.778 68.916 END IONS BEGIN IONS SCANS=1389 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1390 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1391 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1392 PEPMASS=287.164 CHARGE=1 COLLISION_ENERGY=0.0 51.883999 25.415001 59.049999 373.622986 81.070999 26.784 95.085999 34.547001 107.084999 43.060001 143.085999 40.548 157.100998 97.336998 171.117004 110.221001 199.110992 148.307999 211.110992 593.330994 219.315002 51.714001 220.75 55.91 241.123001 217.332993 END IONS BEGIN IONS SCANS=1393 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1394 PEPMASS=288.01901 CHARGE=1 COLLISION_ENERGY=0.0 50.256001 112.498001 69.07 642.236023 95.080002 1161.813965 107.085999 781.278015 109.100998 1078.796997 121.097 1467.483032 157.100998 886.669006 159.113998 1267.182007 171.108002 1833.392944 225.072006 520.025024 227.171997 1170.906006 229.173004 1250.11499 243.167007 138.783005 END IONS BEGIN IONS SCANS=1395 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1396 PEPMASS=287.20001 CHARGE=1 COLLISION_ENERGY=0.0 55.877998 56.946999 64.566002 13.583 65.945999 35.730999 74.777 37.726002 85.065002 15.356 97.499001 41.41 131.085999 53.534 139.531006 14.82 143.085999 13.906 171.080002 577.684998 213.126999 1067.303955 219.738007 50.810001 220.085007 161.557999 226.134995 62.021999 227.143005 726.911987 END IONS BEGIN IONS SCANS=1397 PEPMASS=290.633 CHARGE=1 COLLISION_ENERGY=0.0 57.069 3244.301025 69.07 7133.464844 81.07 8989.847656 95.085999 11072.308594 107.085999 4684.178223 109.100998 8446.224609 149.050995 4857.571777 191.136993 2087.829102 219.787994 105.741997 220.983002 119.970001 225.084 2710.310059 249.225006 28.502001 END IONS BEGIN IONS SCANS=1398 PEPMASS=287.983 CHARGE=1 COLLISION_ENERGY=0.0 67.055 335.766998 71.050003 335.600006 81.07 712.229004 95.085999 825.046021 107.085999 384.997986 109.101997 695.122009 133.100998 455.947998 145.100998 286.178009 215.179001 255.423996 219.272003 429.923004 220.332993 188.692993 221.886993 73.317001 243.210999 124.403999 END IONS BEGIN IONS SCANS=1399 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1400 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1401 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1402 PEPMASS=287.233 CHARGE=1 COLLISION_ENERGY=0.0 52.804001 12.74 57.070999 86.446999 58.066002 30.695999 84.630997 11.825 109.101997 10.61 112.939003 9.825 127.112 161.819 170.194 8.945 184.169006 1595.536987 186.460999 13.771 END IONS BEGIN IONS SCANS=1403 PEPMASS=287.48001 CHARGE=1 COLLISION_ENERGY=0.0 50.848999 59.032001 69.070999 224.557999 81.07 275.648987 107.085999 430.601013 109.100998 646.603027 121.100998 684.817017 123.116997 337.104004 135.117004 397.38501 173.121994 333.661011 220.550003 51.816002 227.179001 82.344002 229.158997 438.026001 243.188004 618.060974 END IONS BEGIN IONS SCANS=1404 PEPMASS=287.92099 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 1089.088989 59.049999 311.601013 81.07 107.443001 83.085999 537.979004 97.101997 778.846008 125.096001 311.313995 146.080994 279.832001 147.117004 44.441002 159.117004 48.355 191.143005 40.789001 201.164001 69.960999 213.164001 26.610001 221.054993 42.09 225.035995 37.353001 227.181 19.83 END IONS BEGIN IONS SCANS=1405 PEPMASS=287.88901 CHARGE=1 COLLISION_ENERGY=0.0 50.963001 21.143999 51.443001 17.212 51.941002 78.896004 53.000999 8.255 59.748001 13.39 62.768002 7.889 123.054001 9.199 150.688995 9.995 180.899994 136.412003 208.882996 1405.131958 225.026993 62.324001 226.893005 2840.189941 236.878006 458.037994 254.888 802.801025 END IONS BEGIN IONS SCANS=1406 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1407 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1408 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1409 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1410 PEPMASS=288.19501 CHARGE=1 COLLISION_ENERGY=0.0 51.969002 34.598 57.034 108.344002 67.055 39.729 81.07 168.822998 108.081001 235.729004 109.100998 867.965027 124.075996 179.673996 134.097 422.938995 150.091003 1092.737061 186.128006 108.830002 218.154007 31.259001 219.233002 119.245003 223.973007 46.678001 225.076996 45.653 232.169998 34.671001 END IONS BEGIN IONS SCANS=1411 PEPMASS=288.20999 CHARGE=1 COLLISION_ENERGY=0.0 51.34 82.019997 69.052002 981.109985 88.075996 654.924988 106.086998 901.250977 137.095993 747.551025 147.117004 624.16803 150.091003 772.471008 191.143005 1774.222046 200.106995 1688.453979 225.085007 397.441986 227.201004 76.286003 256.170013 309.078003 END IONS BEGIN IONS SCANS=1412 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1413 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1414 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1415 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1416 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1417 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1418 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1419 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1420 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1421 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1422 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1423 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1424 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1425 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1426 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1427 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1428 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1429 PEPMASS=288.27701 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1545.439941 70.066002 1001.987976 71.085999 828.682007 85.100998 256.321991 88.075996 2925.618896 106.086998 4391.557129 116.070999 157.720001 152.994003 13.997 189.164001 14.844 221.434998 55.372002 223.302002 12.83 225.095993 187.886002 227.199997 120.872002 END IONS BEGIN IONS SCANS=1430 PEPMASS=288.25299 CHARGE=1 COLLISION_ENERGY=0.0 55.209 48.143002 57.07 122.877998 65.861 35.979 74.551003 37.615002 102.055 318.415985 116.070999 897.955994 127.271004 21.087 149.205002 21.532 189.162994 169.039993 202.667999 33.379002 207.173996 131.223999 219.117996 142.679993 END IONS BEGIN IONS SCANS=1431 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1432 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1433 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1434 PEPMASS=288.25299 CHARGE=1 COLLISION_ENERGY=0.0 55.055 64.344002 57.058998 360.808014 62.061001 703.710999 69.07 188.675003 74.060997 309.589996 106.085999 36.817001 121.100998 26.962 135.595993 23.35 176.669006 29.664 197.503998 24.289 210.222 137.634995 224.466003 42.632999 225.102997 51.522999 END IONS BEGIN IONS SCANS=1435 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1436 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1437 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1438 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1439 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1440 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1441 PEPMASS=289.05399 CHARGE=1 COLLISION_ENERGY=0.0 50.782001 50.724998 70.050003 165.600006 95.084 65.462997 101.059998 53.648998 112.022003 583.52002 116.016998 223.932999 140.016006 963.481018 158.026993 672.45697 186.024994 2965.681885 203.117996 369.330994 214.039993 1009.143982 215.072006 334.071014 243.082993 3011.739014 261.122986 791.20697 END IONS BEGIN IONS SCANS=1442 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1443 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1444 PEPMASS=289.08899 CHARGE=1 COLLISION_ENERGY=0.0 53.752998 104.461998 58.019001 79.338997 67.361 164.345993 67.804001 77.317001 105.078003 78.996002 138.376007 83.348 168.272995 84.922997 174.059006 89.997002 186.022003 312.557007 220.246994 506.079987 END IONS BEGIN IONS SCANS=1445 PEPMASS=289.08899 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 14.365 60.497002 10.557 70.066002 97.120003 72.271004 213.968994 84.081001 148.899994 86.097 40.610001 143.085999 57.087002 145.065002 10.463 159.080002 33.605999 163.074997 14.858 215.106003 61.903999 221.287003 21.792 221.554001 25.002001 222.649002 17.754999 224.923996 12.504 231.085007 3111.322021 END IONS BEGIN IONS SCANS=1446 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1447 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1448 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1449 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1450 PEPMASS=289.134 CHARGE=1 COLLISION_ENERGY=0.0 54.544998 34.512001 55.901001 25.884001 70.066002 37.112 87.056999 25.856001 101.556999 27.83 109.066002 82.120003 161.108002 105.761002 201.139008 39.439999 202.123001 51.942001 203.117996 187.373993 204.126007 1124.093994 218.716995 113.787003 END IONS BEGIN IONS SCANS=1451 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1452 PEPMASS=289.12 CHARGE=1 COLLISION_ENERGY=0.0 54.087002 26.173 68.835999 19.025 71.049004 18.495001 88.022003 199.804001 99.056 291.67099 103.021004 186.481003 128.070999 441.872009 132.048004 193.981995 159.059006 782.551025 170.080994 189.776993 201.069 158.070007 223.535995 24.455999 225.125 23.757999 228.158997 110.122002 243.112 16.780001 245.128006 253.600998 END IONS BEGIN IONS SCANS=1453 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1454 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1455 PEPMASS=289.17599 CHARGE=1 COLLISION_ENERGY=0.0 58.561001 48.359001 61.155998 101.841003 72.794998 52.668999 81.070999 150.75 95.078003 348.167999 105.07 250.434998 133.100998 326.002991 145.100998 331.751007 159.097 342.540009 173.100006 297.570007 201.113998 607.094971 220.337006 142.802994 223.505005 83.267998 225.128006 331.541992 228.151001 111.496002 END IONS BEGIN IONS SCANS=1456 PEPMASS=289.14301 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 97.646004 95.085999 38.799 105.07 61.816002 107.057999 311.019989 149.059006 446.550995 157.100998 138.602997 205.121994 193.809998 215.106003 56.636002 218.852005 120.745003 219.682007 92.311996 229.121994 264.656006 END IONS BEGIN IONS SCANS=1457 PEPMASS=289.146 CHARGE=1 COLLISION_ENERGY=0.0 55.055 31.382999 56.049999 19.701 57.034 24.899 81.07 381.562012 95.085999 302.757996 101.059998 506.174988 123.081001 195.778 140.016998 31.757 158.026993 35.813 186.022003 284.610992 189.042999 29.938999 207.042999 20.914 214.016998 71.120003 END IONS BEGIN IONS SCANS=1458 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1459 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1460 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1461 PEPMASS=289.18799 CHARGE=1 COLLISION_ENERGY=0.0 51.375999 30.400999 69.07 33.949001 81.07 154.143997 83.085999 66.045998 95.085999 139.434998 134.059998 409.315002 152.070999 718.781982 174.091003 248.557007 180.175003 174.408997 226.179993 1443.465942 229.134003 3879.802002 END IONS BEGIN IONS SCANS=1462 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1463 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1464 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1465 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1466 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1467 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1468 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1469 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1470 PEPMASS=289.32199 CHARGE=1 COLLISION_ENERGY=0.0 55.055 538.286987 81.07 642.099976 95.085999 576.539001 107.085999 1033.307983 119.085999 593.895996 121.071999 542.369995 163.112 364.824005 177.128006 627.510986 219.662003 31.614 220.181 138.154999 243.210007 25.49 258.04599 18.466 261.221008 339.022003 END IONS BEGIN IONS SCANS=1471 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1472 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1473 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1474 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1475 PEPMASS=289.24799 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 29.035 81.07 83.490997 83.085999 62.5 95.085999 73.011002 107.085999 64.388 163.147995 80.982002 173.132004 70.503998 180.173996 179.440994 181.158997 22.392 222.873001 22.860001 226.179001 1204.963989 END IONS BEGIN IONS SCANS=1476 PEPMASS=289.88901 CHARGE=1 COLLISION_ENERGY=0.0 54.094002 23.948999 55.326 15.809 57.935001 543.02002 73.121002 43.036999 80.650002 14.708 90.003998 13.74 116.973999 13.531 182.889008 362.108002 199.891006 312.497009 200.899002 145.425995 217.901993 310.872009 226.878006 720.926025 244.889008 1180.530029 262.899994 162.186005 END IONS BEGIN IONS SCANS=1477 PEPMASS=290.04501 CHARGE=1 COLLISION_ENERGY=0.0 55.935001 272.308014 70.066002 51.027 71.93 33.255001 72.938004 99.567001 90.947998 309.626007 136.076004 51.666 144.018997 617.58197 157.966995 45.495998 175.977005 306.894012 180.007004 669.804993 208.001999 95.521004 214.998993 41.963001 218.947998 110.571999 END IONS BEGIN IONS SCANS=1478 PEPMASS=290.17099 CHARGE=1 COLLISION_ENERGY=0.0 54.266998 17.702999 60.044998 136.828003 62.641998 10.1 84.102997 39.936001 86.097 654.357971 87.056 91.778 120.081001 37.351002 143.117996 82.834999 173.128006 680.315002 177.085999 17.222 201.123993 37.134998 218.436005 60.018002 220.065002 94.281998 END IONS BEGIN IONS SCANS=1479 PEPMASS=290.19601 CHARGE=1 COLLISION_ENERGY=0.0 52.178001 30.975 55.055 354.083008 57.070999 843.778015 85.065002 1243.880005 97.101997 431.290985 113.059998 206.990997 125.096001 315.566986 156.054993 23.614 186.300003 20.872 220.141006 81.528 221.520004 51.214001 222.806 24.997999 227.164993 37.992001 END IONS BEGIN IONS SCANS=1480 PEPMASS=290.26901 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 416.221008 57.070999 294.467987 58.066002 336.384003 74.060997 495.187988 88.075996 676.382019 118.085999 218.087006 122.081001 450.901001 187.656006 7.939 197.891006 7.088 210.401993 4.446 221.119995 63.958 221.608002 16.521 228.231995 7.999 END IONS BEGIN IONS SCANS=1481 PEPMASS=291.14301 CHARGE=1 COLLISION_ENERGY=0.0 57.034 1858.291016 59.049999 788.333984 81.07 877.612976 107.085999 1112.032959 119.085999 1824.81897 145.100998 1354.587036 157.100998 1563.936035 171.117004 2010.93103 227.128006 1826.562012 231.126007 2356.032959 245.141998 4183.560059 255.087006 1392.708008 END IONS BEGIN IONS SCANS=1482 PEPMASS=291.125 CHARGE=1 COLLISION_ENERGY=0.0 52.526001 29.063999 54.974998 133.626999 81.070999 230.039993 83.050003 168.468994 105.07 182.520004 131.085999 374.772003 143.085999 277.244995 145.100998 392.178986 157.100998 610.546021 185.102005 605.646973 199.112 546.166016 203.113007 580.60498 217.102997 471.709991 227.106003 928.263 END IONS BEGIN IONS SCANS=1483 PEPMASS=291.12601 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 249.151993 67.055 42.266998 81.07 1251.447998 95.085999 883.012024 103.039001 144.016006 105.037003 428.959015 123.081001 708.89502 141.091003 99.203003 151.042007 77.708 188.016998 70.982002 216.014008 9.539 217.044006 2.416 221.453003 18.308001 224.778 3.305 227.102005 5.027 END IONS BEGIN IONS SCANS=1484 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1485 PEPMASS=291.13501 CHARGE=1 COLLISION_ENERGY=0.0 61.537998 33.966 64.787003 52.325001 69.990997 85.619003 70.220001 65.656998 122.059998 589.856018 124.075996 304.867004 138.121002 27.993 157.100998 91.739998 202.110001 92.906998 215.082001 41.570999 216.089005 380.290985 220.404007 52.900002 230.104996 737.291016 231.113007 160.813995 END IONS BEGIN IONS SCANS=1486 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1487 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1488 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1489 PEPMASS=291.16299 CHARGE=2 COLLISION_ENERGY=0.0 55.055 67.316002 60.056 89.721001 72.081001 210.397003 98.059998 271.29599 114.102997 166.612 131.128998 357.07901 157.108994 186.817993 203.070007 15.663 217.087006 14.595 220.578995 17.245001 231.102005 14.124 261.639008 66.542999 273.117004 24.761999 321.075989 267.963013 366.171997 6.41 425.217987 150.561005 END IONS BEGIN IONS SCANS=1490 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1491 PEPMASS=291.173 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 93.142998 70.066002 0.879 84.081001 960.741028 86.097 15.017 132.084 1866.55603 198.113007 20.761999 214.110001 1.257 215.139008 31.087999 218.843994 3.137 219.113007 3.369 220.514008 2.867 END IONS BEGIN IONS SCANS=1492 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1493 PEPMASS=291.25101 CHARGE=1 COLLISION_ENERGY=0.0 51.459999 96.968002 57.070999 1699.787964 71.085999 1479.217041 85.101997 964.778992 89.059998 3416.210938 107.083 272.152008 133.085999 124.963997 151.070999 255.947998 202.028 19.832001 225.059006 167.335999 245.192001 20.716999 END IONS BEGIN IONS SCANS=1494 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1495 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1496 PEPMASS=291.21399 CHARGE=1 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79.917 257.076996 74.344002 261.126007 73.871002 308.071991 35.138 325.100006 265.894012 326.102997 4.064 372.022003 2.677 389.781006 2.682 404.144012 3.561 END IONS BEGIN IONS SCANS=1524 PEPMASS=293.13599 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 234.563004 69.049004 278.772003 83.050003 889.659973 105.07 305.388 119.085999 1180.162964 123.081001 516.762024 145.100998 1502.468018 159.110992 2430.625 173.100998 2071.349121 187.112 2432.226074 201.117996 1744.427002 219.020996 665.705994 229.121002 2755.354004 233.117004 616.762024 247.132996 3036.501953 END IONS BEGIN IONS SCANS=1525 PEPMASS=293.13699 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 368.839996 81.07 312.829987 105.07 836.924988 109.065002 375.477997 131.085999 703.169983 159.095001 2274.141113 173.097 1893.043945 187.100006 1860.418945 201.104004 1944.14502 229.115005 1693.597046 247.128998 1253.745972 261.122986 834.317017 END IONS BEGIN IONS SCANS=1526 PEPMASS=293.10599 CHARGE=1 COLLISION_ENERGY=0.0 51.113998 36.761002 52.854 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148.669006 220.964996 51.387001 225.048996 28.547001 END IONS BEGIN IONS SCANS=1530 PEPMASS=293.17899 CHARGE=1 COLLISION_ENERGY=0.0 67.055 125.436996 81.07 165.050003 95.085999 309.585999 109.100998 542.523987 119.085999 113.161003 151.147003 39.132999 159.117004 122.014999 187.112 55.957001 218.608994 170.440994 219.509003 101.209999 229.132996 94.848999 END IONS BEGIN IONS SCANS=1531 PEPMASS=293.147 CHARGE=1 COLLISION_ENERGY=0.0 51.777 27.087999 52.672001 24.799999 58.611 42.902 70.066002 685.15802 86.097 53.518002 119.085999 27.615 121.529999 14.784 138.052994 1690.94104 173.080994 95.828003 190.085999 89.136002 196.095001 2857.875977 217.970993 35.681999 218.207001 76.571999 225.143005 37.897999 END IONS BEGIN IONS SCANS=1532 PEPMASS=294.918 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 62.776001 71.050003 35.493999 73.046997 102.007004 86.097 86.857002 91.057999 333.35199 129.102005 62.841999 136.076004 286.154999 147.080002 30.900999 161.104996 532.211975 203.070999 48.455002 218.384995 31.563999 218.850998 13.26 220.082993 1286.904053 225.042999 757.047974 233.085007 163.947006 END IONS BEGIN IONS SCANS=1533 PEPMASS=293.14999 CHARGE=1 COLLISION_ENERGY=0.0 52.189999 40.687 55.019001 39.257 68.071999 35.159 70.066002 196.166 84.081001 171.151001 105.07 55.285 145.065002 58.386002 147.078995 106.801003 159.080002 325.062988 175.074997 113.289001 201.091003 303.451996 219.065002 73.797997 219.742004 172.686005 220.304001 178.296997 END IONS BEGIN IONS SCANS=1534 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1535 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1536 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1537 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1538 PEPMASS=293.15302 CHARGE=1 COLLISION_ENERGY=0.0 55.757 20.322001 62.716 16.813999 70.066002 117.403 75.027 1098.418945 86.077003 172.393005 92.053001 136.542999 125.070999 121.043999 142.087006 16.549999 146.063004 115.720001 163.089005 1000.888977 201.089996 20.917999 221.005997 36.535999 225.123993 21.554001 229.046997 21.632 231.177994 15.336 END IONS BEGIN IONS SCANS=1539 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1540 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1541 PEPMASS=293.17401 CHARGE=1 COLLISION_ENERGY=0.0 54.901001 157.830994 93.07 252.492004 95.085999 256.709991 119.085999 213.154999 133.100998 231.25 149.095001 211.776993 159.117004 190.584 220.595993 110.070999 225.052002 95.422997 229.123001 42.319 END IONS BEGIN IONS SCANS=1542 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1543 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1544 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1545 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1546 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1547 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1548 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1549 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1550 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1551 PEPMASS=293.17401 CHARGE=1 COLLISION_ENERGY=0.0 55.055 70.239998 59.049999 183.222 95.074997 260.894012 107.085999 171.945007 123.081001 189.483994 133.100998 80.449997 145.102005 72.865997 159.117004 212.076996 215.121002 164.524002 219.003998 155.126007 225.106003 83.907997 END IONS BEGIN IONS SCANS=1552 PEPMASS=293.17401 CHARGE=1 COLLISION_ENERGY=0.0 53.701 43.905998 85.066002 66.654999 93.07 158.141998 95.085999 168.662003 105.070999 169.440002 107.085999 210.764999 145.100998 165.582001 149.095001 71.882004 187.112 57.231998 220.011002 152.490005 229.149002 298.703003 233.154007 63.278 247.169006 191.479004 END IONS BEGIN IONS SCANS=1553 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1554 PEPMASS=293.189 CHARGE=2 COLLISION_ENERGY=0.0 57.383999 23.559 60.044998 272.90799 69.095001 42.417 70.066002 230.307999 86.097 1052.17395 112.086998 95.049004 132.102005 206.888 149.022995 18.1 157.108994 52.200001 173.128998 90.663002 195.113007 105.417999 225.080994 86.407997 237.134003 15.691 254.162003 161.470993 275.122009 94.480003 321.237 15.067 339.248993 14.837 349.235992 8.759 367.244995 127.720001 394.669006 16.039 408.274994 12.82 426.281006 83.731003 436.269012 20.778 END IONS BEGIN IONS SCANS=1555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1556 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1557 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1558 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1559 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1560 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1561 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1562 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1563 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1564 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1565 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1566 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1567 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1568 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1569 PEPMASS=294.116 CHARGE=1 COLLISION_ENERGY=0.0 50.130001 12.834 50.914001 9.08 53.460999 7.647 56.049999 34.66 84.081001 98.721001 102.055 207.746994 114.092003 714.515015 142.085999 1844.618042 146.072998 408.105011 165.072998 1009.810974 170.080994 432.63501 193.067993 87.138 218.619995 44.022999 219.897003 14.034 225.251007 8.16 225.886993 3.542 END IONS BEGIN IONS SCANS=1570 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1571 PEPMASS=294.15399 CHARGE=1 COLLISION_ENERGY=0.0 64.496002 3.442 69.029999 1097.229004 87.044998 1063.464966 105.055 379.140015 131.070007 17.190001 155.070007 172.757996 165.072998 9.72 173.080994 162.279999 191.091995 72.750999 220.996002 15.607 224.494995 3.551 END IONS BEGIN IONS SCANS=1572 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1573 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1574 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1575 PEPMASS=294.23801 CHARGE=1 COLLISION_ENERGY=0.0 52.284 28.114 57.049 171.916 59.048 1331.219971 75.044998 113.787003 97.065002 143.432007 115.080002 727.075012 117.091003 78.313004 173.154007 32.612 205.455002 20.620001 219.429993 137.287003 225.085007 28.344999 230.117996 26.356001 END IONS BEGIN IONS SCANS=1576 PEPMASS=294.22699 CHARGE=1 COLLISION_ENERGY=0.0 55.905998 18.848 57.07 865.223022 73.028999 62.026001 75.008003 18.929001 99.111 51.418999 116.928001 19.33 135.526001 18.504999 171.138 2784.22998 218.582993 50.907001 222.059006 5.915 225.380997 2.448 234.024002 2.185 END IONS BEGIN IONS SCANS=1577 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1578 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1579 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1580 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1581 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1582 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1583 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1584 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1585 PEPMASS=294.939 CHARGE=1 COLLISION_ENERGY=0.0 50.471001 107.456001 50.918999 142.470001 51.251999 86.68 55.591 74.170998 64.974998 3815.951904 90.976997 47621.023438 142.632004 1.58 158.964005 8416.762695 173.337997 0.407 175.477005 0.33 218.403 0.238 218.682999 0.138 218.899002 0.142 225.063995 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CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1909 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1910 PEPMASS=299.66299 CHARGE=2 COLLISION_ENERGY=0.0 55.084 27.797001 60.044998 133.175995 70.066002 1606.416992 86.097 768.314026 87.056 96.413002 106.050003 138.766998 116.070999 159.315002 157.130997 541.442993 185.125 191.934006 203.102997 138.539993 218.223007 48.097 218.794998 24.903 225.098007 17.896 263.230988 10.416 352.006012 5.236 376.687988 4.972 441.569 11.989 455.225006 6.5 END IONS BEGIN IONS SCANS=1911 PEPMASS=300.36899 CHARGE=1 COLLISION_ENERGY=0.0 57.069 693.822021 69.07 2846.586914 81.07 4203.682129 95.085999 4318.850098 109.100998 2880.928955 133.100998 4201.26416 145.100998 2445.625977 159.100998 3570.909912 225.097 1625.282959 253.195007 228.380005 END IONS BEGIN IONS SCANS=1912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1913 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1915 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1918 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1919 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1920 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1921 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1922 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1923 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1924 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1925 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1926 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1928 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1929 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1930 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1931 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1932 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1933 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1934 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1936 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1940 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1941 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1942 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1943 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1944 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1945 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1946 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1947 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1948 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1949 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1950 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1954 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1955 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1959 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1960 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1961 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1962 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1963 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1964 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS 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COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1980 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1983 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1984 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1985 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1986 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1987 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1988 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1991 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1992 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1993 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1994 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1995 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1998 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1999 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2000 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2001 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2002 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2003 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2004 PEPMASS=300.20099 CHARGE=1 COLLISION_ENERGY=0.0 51.097 26.778 70.066002 220.964005 86.097 205.481003 87.043999 39.264999 89.059998 4600.618164 107.070999 83.753998 133.085999 1893.000977 177.112 349.269989 190.085999 30.063 195.123001 65.287003 221.673004 76.251999 236.093002 116.108002 239.149002 49.547001 END IONS BEGIN IONS SCANS=2005 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2006 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2008 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2009 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2010 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2011 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2012 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2013 PEPMASS=300.21701 CHARGE=1 COLLISION_ENERGY=0.0 52.784 6.802 58.066002 26.353001 69.290001 5.672 78.348 7.065 86.097 1783.280029 146.117004 70.952003 160.492004 4.662 191.106003 7.133 205.123001 7.689 219.136993 7.022 220.223007 19.268 223.960007 14.706 END IONS BEGIN 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81.07 69.106003 95.085999 253.718994 107.085999 120.022003 109.089996 144.709 119.084999 139.054993 151.074997 310.998993 161.095993 197.022995 173.095993 239.363998 189.091003 189.914001 191.134003 339.496002 219.035995 180.656006 227.143005 126.277 231.100998 74.973 245.153 278.585999 END IONS BEGIN IONS SCANS=2195 PEPMASS=306.56201 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 4755.210938 69.07 272.161011 71.084999 4188.62207 85.101997 1675.081055 89.059998 9578.181641 133.087006 1218.27002 151.095993 1268.920044 195.121994 71.028999 219.138 14.956 220.199005 26.318001 220.992996 114.264 223.994003 14.647 END IONS BEGIN IONS SCANS=2196 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2197 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2198 PEPMASS=305.24701 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 183.636002 71.085999 87.291 80.050003 154.354004 89.059998 324.557007 109.100998 213.763 121.100998 213.292999 157.100998 38.097 159.115997 38.202 218.225998 168.822006 221.595993 51.563999 229.195007 31.635 243.210007 93.351997 269.226013 192.412994 END IONS BEGIN IONS SCANS=2199 PEPMASS=306.16299 CHARGE=1 COLLISION_ENERGY=0.0 57.268002 12.115 60.081001 314.265991 67.042 118.449997 91.055 40.826 111.055 64.066002 125.016998 711.606018 127.031998 25.040001 135.026993 10.009 144.048004 28.422001 195.091995 309.886993 196.100006 44.811001 218.343002 8.994 219.542999 7.398 229.078995 1295.692017 END IONS BEGIN IONS SCANS=2200 PEPMASS=306.29001 CHARGE=1 COLLISION_ENERGY=0.0 55.223999 36.361 76.573997 27.643999 83.085999 220.623993 100.112 164.391006 108.970001 29.806 125.107002 1093.849976 142.134003 151.285995 172.119995 31.547001 207.186005 33.209 221.960999 72.357002 223.212997 84.523003 END IONS BEGIN IONS SCANS=2201 PEPMASS=307.08301 CHARGE=2 COLLISION_ENERGY=0.0 56.049999 23.233 74.005997 16.955999 76.035004 224.972 84.044998 988.758972 130.050003 578.929993 162.022003 79.706001 164.919998 96.899002 177.033005 232.938995 179.048004 145.039001 231.042999 242.287003 235.020996 117.912003 243.044006 63.636002 257.075989 68.004997 339.056 2.222 355.072998 31.006001 END IONS BEGIN IONS SCANS=2202 PEPMASS=307.09698 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 230.753998 56.965 128.710007 61.011002 166.203995 84.044998 487.362 102.055 335.596985 104.053001 578.153992 130.050003 389.765015 148.059998 327.151001 160.042999 9.279 220.134995 24.240999 223.423996 26.681 225.035995 125.837997 225.334 12.471 END IONS BEGIN IONS SCANS=2203 PEPMASS=307.112 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 69.070999 70.066002 270.592987 75.027 60.326 79.054001 52.057999 103.022003 583.077026 119.085999 326.588013 133.100998 46.092999 161.070007 264.764008 199.076004 32.625 203.070007 18.610001 225.056 75.252998 235.054001 72.806999 237.802002 34.640999 END IONS BEGIN IONS SCANS=2204 PEPMASS=307.11401 CHARGE=1 COLLISION_ENERGY=0.0 57.07 23.945 73.028999 10.808 78.968002 79.648003 85.065002 42.359001 106.999001 356.173004 118.031998 137.906006 142.085999 378.561005 145.042999 463.609009 157.042999 877.627014 173.037994 249.876999 184.097 222.514008 205.046005 141.401001 213.123001 10.201 243.100998 5.372 END IONS BEGIN IONS SCANS=2205 PEPMASS=307.13901 CHARGE=1 COLLISION_ENERGY=0.0 69.040001 1052.547974 81.07 904.367004 83.050003 852.862 107.082001 1438.694946 119.085999 1389.074951 145.100006 2472.37793 159.098007 3189.665039 173.100998 3514.687988 187.106995 2893.496094 201.108002 3902.208008 215.113007 3638.866943 243.125 4574.491211 247.128006 274.447998 261.131012 4253.565918 271.132996 122.823997 END IONS BEGIN IONS SCANS=2206 PEPMASS=308.901 CHARGE=1 COLLISION_ENERGY=0.0 50.43 54.813999 70.066002 1223.140015 72.081001 369.174988 84.075996 923.458008 86.097 435.927002 122.071999 1295.517944 165.113998 736.382019 175.082001 268.057007 206.093002 630.929016 220.022003 318.957001 221.268005 185.761002 245.113998 581.344971 273.096008 517.39502 END IONS BEGIN IONS SCANS=2207 PEPMASS=307.13 CHARGE=1 COLLISION_ENERGY=0.0 50.330002 15.708 69.384003 19.705999 70.066002 18.341 119.085999 18.804001 135.061996 32.113998 139.074997 130.960999 149.059006 17.534 180.102005 240.947006 201.091003 55.494999 208.097 361.261993 243.113998 1846.870972 247.104004 30.139 265.118011 33.473 END IONS BEGIN IONS SCANS=2208 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2209 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2210 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2211 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2212 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2213 PEPMASS=307.13199 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 82.856003 72.044998 68.783997 84.044998 80.171997 103.021004 242.132004 114.055 559.932983 120.047997 310.140991 149.074005 294.897003 159.059006 187.483994 191.085007 713.978027 201.070007 69.153999 216.126007 65.394997 218.511002 86.275002 225.119003 28.896999 246.022995 19.761999 END IONS BEGIN IONS SCANS=2214 PEPMASS=309.81201 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 3457.709961 69.07 4036.977051 81.07 4576.901855 95.085999 5830.756836 109.100998 4267.234863 123.115997 3024.091064 137.132996 587.400024 193.134995 239.643005 219.641006 168.694 219.966003 155.386002 225.067001 304.656006 249.251007 1513.582031 273.195007 139.863998 275.27301 118.741997 END IONS BEGIN IONS SCANS=2215 PEPMASS=307.177 CHARGE=1 COLLISION_ENERGY=0.0 95.085999 62.941002 107.085999 132.533997 109.073997 243.949005 123.081001 185.190994 151.074997 702.421021 173.132004 124.789001 189.126999 213.714996 207.138 239.949997 218.850998 256.348999 243.138 238.638 261.148987 209.485001 END IONS BEGIN IONS SCANS=2216 PEPMASS=307.16599 CHARGE=1 COLLISION_ENERGY=0.0 51.254002 14.067 70.066002 59.098 74.060997 37.578999 84.044998 61.202 86.097 43.929001 116.070999 13.03 117.398003 9.722 179.572998 9.093 216.126007 88.490997 222.699005 19.41 229.132996 298.401001 247.143997 16.028999 261.122009 18.072001 275.138 2245.701904 END IONS BEGIN IONS SCANS=2217 PEPMASS=307.168 CHARGE=1 COLLISION_ENERGY=0.0 58.066002 25.761 70.066002 43.875999 84.072998 1915.082031 86.075996 164.307007 88.040001 42.493 130.050003 72.023003 141.139008 32.230999 161.095001 12.913 169.132996 158.764999 198.112 15.356 215.139008 762.89502 220.311005 35.627998 231.044006 18.419001 243.169998 654.258972 262.110992 5.133 END IONS BEGIN IONS SCANS=2218 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2219 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2220 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2221 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2222 PEPMASS=307.48001 CHARGE=1 COLLISION_ENERGY=0.0 57.058998 1422.655029 59.049999 7722.351074 95.085999 819.867004 107.085999 854.405029 109.091003 592.208984 121.100998 599.437988 133.098999 542.88501 145.100998 478.069 218.947998 151.729996 225.078995 316.618011 243.175995 115.505997 251.164001 9.503 261.195007 105.688004 END IONS BEGIN IONS SCANS=2223 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2224 PEPMASS=307.22101 CHARGE=1 COLLISION_ENERGY=0.0 55.055 816.338013 81.07 1538.446045 93.07 656.575989 95.085999 1494.364014 107.085999 1675.427979 109.078003 1328.63501 163.112 648.64502 165.128006 1112.764038 177.132004 1147.994019 191.143005 150.541 219.138 1000.174988 225.054993 230.417999 251.166 99.170998 261.217987 1159.251953 END IONS BEGIN IONS SCANS=2225 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2226 PEPMASS=307.189 CHARGE=1 COLLISION_ENERGY=0.0 60.889 73.565002 95.085999 298.65799 107.085999 182.054001 109.075996 254.828003 119.085999 185.626007 121.100998 207.695007 147.117004 237.126999 177.089996 62.651001 220.591995 513.872009 224.292999 73.861 261.18399 153.903 274.229004 33.25 277.434998 41.541 END IONS BEGIN IONS SCANS=2227 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2228 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2229 PEPMASS=307.189 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 86.609001 69.070999 130.761993 95.085999 173.800003 107.085999 242.988998 119.085999 185.268005 121.100998 158.348999 167.108002 68.626999 215.121994 198.451996 220.889008 266.804993 222.830994 81.674004 243.138 119.416 END IONS BEGIN IONS SCANS=2230 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2231 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2232 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2233 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2234 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2235 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2236 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2237 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2238 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2239 PEPMASS=307.19 CHARGE=1 COLLISION_ENERGY=0.0 67.055 144.274994 79.055 1204.618042 81.07 329.458008 91.055 156.552994 93.07 202.610992 131.085007 151.427994 149.132004 21.164 159.117004 260.954987 177.126999 107.475998 219.406006 42.749001 225.177002 65.720001 229.001999 78.168999 END IONS BEGIN IONS SCANS=2240 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2241 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2242 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2243 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2244 PEPMASS=308.11301 CHARGE=1 COLLISION_ENERGY=0.0 53.839001 37.866001 55.055 147.031006 83.050003 208.184006 110.060997 42.233002 111.043999 190.582993 118.065002 50.299 151.020996 51.560001 180.065002 251.362 202.085999 360.946991 218.082001 177.886993 221.100006 56.521 226.085999 121.012001 228.102005 59.573002 END IONS BEGIN IONS SCANS=2245 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2246 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2247 PEPMASS=308.258 CHARGE=1 COLLISION_ENERGY=0.0 69.07 811.044983 87.044998 73.117996 98.060997 71.242996 102.055 48.493 104.070999 281.255005 116.070999 169.197998 166.158997 28.427 170.117996 162.130997 172.132996 150.662003 184.132996 41.224998 221.257004 22.434 238.181 91.07 END IONS BEGIN IONS SCANS=2248 PEPMASS=308.259 CHARGE=1 COLLISION_ENERGY=0.0 51.276001 18.768 57.034 22.896999 59.049999 44.097 69.579002 12.685 73.642998 14.501 109.049004 13.586 119.446999 11.417 130.158997 937.661011 133.100998 9.06 179.106003 1802.314941 184.414001 13.718 211.914993 7.635 220.529999 31.006001 END IONS BEGIN IONS SCANS=2249 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2250 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2251 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2252 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2253 PEPMASS=308.65799 CHARGE=2 COLLISION_ENERGY=0.0 84.044998 336.988007 86.097 250.126007 90.055 408.411011 102.055 140.300003 110.071999 268.041992 120.081001 196.608994 166.061005 126.754997 180.037994 116.424004 181.718002 18.073999 201.087006 21.417 212.119003 56.043999 218.024002 119.713997 257.140015 77.232002 268.108002 225.033997 277.266998 16.76 279.067993 16.448999 285.134003 547.116028 381.091003 13.309 END IONS BEGIN IONS SCANS=2254 PEPMASS=309.12299 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 146.628006 69.033997 322.873993 70.066002 816.987 84.081001 381.846985 133.080994 320.518005 147.074997 1114.162964 151.039001 807.536011 173.095993 1070.266968 175.078003 1287.838013 203.078995 1403.052002 217.087006 2127.158936 245.085999 1177.785034 END IONS BEGIN IONS SCANS=2255 PEPMASS=309.203 CHARGE=1 COLLISION_ENERGY=0.0 57.034 731.085022 59.049999 10842.37793 83.050003 903.401978 117.085999 1059.56604 119.085999 1300.979004 161.093002 1211.300049 175.100998 2382.25293 189.093002 1694.865967 203.104996 2503.129883 217.115997 2829.385986 245.117004 3586.281982 263.128998 2005.775024 273.11499 771.138 END IONS BEGIN IONS SCANS=2256 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2257 PEPMASS=309.13501 CHARGE=1 COLLISION_ENERGY=0.0 52.407001 39.73 55.055 199.072998 57.034 139.072998 65.005997 190.837997 97.100998 367.35199 103.039001 270.040985 121.031998 375.928986 125.096001 446.722992 149.026993 381.679993 167.037994 26.636 189.356003 29.113001 217.121994 29.047001 225.100998 158.850006 227.123001 128.707993 245.117996 42.289001 263.126007 40.334 275.092987 28.712999 END IONS BEGIN IONS SCANS=2258 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2259 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2260 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2261 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2262 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2263 PEPMASS=309.16901 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 70.253998 81.07 171.018005 93.07 172.421005 107.085999 277.985992 109.081001 164.244003 119.085999 250.947998 147.091995 219.869003 175.112 136.238007 220.524994 103.563004 222.235992 76.900002 231.138 216.167007 245.153 318.369995 263.164001 175.916 END IONS BEGIN IONS SCANS=2264 PEPMASS=309.173 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 186.177002 107.085999 421.281006 109.095001 328.937988 119.084999 377.471008 123.080002 395.984009 133.100998 296.196991 145.065002 446.644989 203.130997 367.562988 205.121002 26.754 225.093002 247.296005 225.789993 34.092999 227.132996 593.099976 245.153 302.192993 263.164001 144.429993 END IONS BEGIN IONS SCANS=2265 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2266 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2267 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2268 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2269 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2270 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2271 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2272 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2273 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2274 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2275 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2276 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2277 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2278 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2279 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2280 PEPMASS=309.20499 CHARGE=1 COLLISION_ENERGY=0.0 55.055 113.962997 81.07 178.307007 83.049004 138.690002 95.085999 142.570999 107.085999 121.781998 111.043999 1104.876953 147.082001 27.582001 163.181 26.790001 164.005997 17.924999 172.716003 25.013 END IONS BEGIN IONS SCANS=2281 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2282 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2283 PEPMASS=309.20599 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 52.508999 57.070999 241.839996 85.028999 170.341003 95.085999 49.903 115.039001 317.799011 137.059998 134.593994 175.110992 56.585999 193.121994 218.431 208.123001 26.208 221.117004 244.893997 222.585007 209.429993 269.903992 31.664 279.018005 35.624001 END IONS BEGIN IONS SCANS=2284 PEPMASS=309.20801 CHARGE=1 COLLISION_ENERGY=0.0 55.055 64.026001 59.049999 29.646999 81.07 61.985001 95.085999 76.703003 107.085999 68.072998 123.081001 24.496 135.080994 22.296 145.056 559.51001 157.100998 21.646999 219.358994 55.025002 219.763 41.518002 227.132004 817.083008 228.957001 16.159 231.139999 21.686001 END IONS 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201.091003 38.905998 203.143005 47.034 219.641998 87.663002 221.065994 196.248001 239.104996 49.799 END IONS BEGIN IONS SCANS=2452 PEPMASS=313.17899 CHARGE=1 COLLISION_ENERGY=0.0 50.838001 31.507999 51.346001 58.740002 69.033997 101.263 81.07 479.641998 83.054001 735.611023 107.085999 1270.697021 131.085999 1389.602051 135.080002 1227.935059 159.080002 3662.211914 161.098999 1062.151001 211.112 1245.399048 239.106003 383.772003 253.158005 672.815002 267.174011 334.960999 268.264008 395.584991 END IONS BEGIN IONS SCANS=2453 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2454 PEPMASS=313.17999 CHARGE=1 COLLISION_ENERGY=0.0 57.07 95.425003 69.07 35.695999 91.055 210.388 111.043999 48.266998 121.100998 247.764008 137.095993 44.879002 149.095993 217.889999 173.095993 60.327999 213.126999 269.160004 215.143005 313.740997 219.102005 32.409 219.979996 136.992004 239.106995 29.121 249.906006 47.866001 END IONS BEGIN IONS SCANS=2455 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2456 PEPMASS=313.17899 CHARGE=1 COLLISION_ENERGY=0.0 54.466 21.948 55.019001 16.538 67.055 192.322006 69.054001 47.334 79.055 169.445007 83.050003 241.563995 119.085999 365.645996 123.043999 1176.870972 137.095993 903.179016 147.080994 144.013 175.126999 264.666992 203.143005 277.614014 211.110992 195.835999 220.173004 97.844002 229.121994 176.421005 231.138 1359.230957 239.106995 95.153999 END IONS BEGIN IONS SCANS=2457 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2458 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2459 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2460 PEPMASS=313.17999 CHARGE=1 COLLISION_ENERGY=0.0 51.832001 28.409 56.053001 24.41 69.033997 24.561001 83.050003 125.205002 95.085999 68.360001 111.043999 143.619003 159.080002 711.075012 161.095993 263.528992 173.126007 502.985992 201.128006 522.554016 215.143005 665.848022 216.151001 541.843994 220.171997 70.261002 225.125 80.626999 END IONS BEGIN IONS SCANS=2461 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2462 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2463 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2464 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2465 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2466 PEPMASS=313.17999 CHARGE=1 COLLISION_ENERGY=0.0 51.094002 12.815 57.070999 11.528 93.07 39.132 95.085999 23.697001 107.085999 46.568001 145.065002 78.149002 157.100998 87.100998 159.080002 1049.722046 185.095993 339.380005 211.112 92.248001 219.608002 57.749001 220.811996 40.473999 243.451004 14.242 END IONS BEGIN IONS SCANS=2467 PEPMASS=313.19199 CHARGE=1 COLLISION_ENERGY=0.0 54.216999 35.433998 55.603001 29.322001 59.450001 29.857 81.07 105.010002 107.085999 112.503998 121.065002 34.780998 131.085999 35.207001 135.080002 40.908001 159.080994 277.281006 220.811005 62.118999 221.597 72.603996 226.110001 169.376007 238.158997 237.201004 265.132996 242.324997 270.184998 259.47699 END IONS BEGIN IONS SCANS=2468 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2469 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2470 PEPMASS=313.20001 CHARGE=1 COLLISION_ENERGY=0.0 55.055 150.029007 67.055 38.479 81.07 121.402 83.085999 197.690994 97.101997 453.321991 107.085999 141.875 125.096001 489.02301 153.091003 55.541 176.203995 13.021 189.112 205.541 220.184998 47.938 223.600006 45.373001 234.597 15.658 END IONS BEGIN IONS SCANS=2471 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2472 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2473 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2474 PEPMASS=313.61099 CHARGE=2 COLLISION_ENERGY=0.0 55.019001 46.971001 76.040001 216.735992 84.044998 741.945984 101.059998 76.320999 130.050003 653.536987 142.078995 72.985001 159.059006 34.911999 177.033005 111.481003 184.097 76.976997 231.044006 25.68 243.042999 40.436001 261.126007 261.776001 275.088013 58.852001 292.089996 84.900002 293.097992 57.418999 334.125 118.869003 335.084015 19.153 366.11499 4.568 419.141998 1.77 437.151001 211.475006 438.152008 12.008 END IONS BEGIN IONS SCANS=2475 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2476 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2477 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2478 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2479 PEPMASS=314.19299 CHARGE=1 COLLISION_ENERGY=0.0 59.048 613.570007 70.066002 77.274002 87.043999 339.040985 89.059998 1145.422974 103.051003 1379.418945 131.070007 173.556 133.085999 426.350006 147.089996 127.019997 163.093002 96.050003 175.097 60.932999 177.113007 105.165001 219.470001 29.740999 232.098007 28.559999 250.098999 102.596001 251.108002 32.577999 278.102997 11.525 279.105011 25.348 END IONS 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COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2513 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2514 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2515 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2516 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2517 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2518 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2519 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2520 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2521 PEPMASS=315.08401 CHARGE=1 COLLISION_ENERGY=0.0 50.327999 52.269001 56.965 121.129997 85.065002 152.261002 100.990997 320.983002 103.039001 181.151001 107.994003 244.977005 161.011993 295.768005 179.022003 603.018005 198.955002 173.434998 205.037994 128.582001 219.779007 97.511002 229.037003 114.615997 END IONS BEGIN IONS SCANS=2522 PEPMASS=315.09698 CHARGE=1 COLLISION_ENERGY=0.0 53.476002 25.125999 57.064999 16.959 57.262001 18.941 87.277 15.646 103.246002 15.019 123.115997 16.795 138.781998 5.993 142.886002 5.424 199.087006 67.031998 227.080994 274.256989 228.089005 252.115005 241.097 602.690002 256.084015 1132.20105 269.09201 405.178009 END IONS BEGIN IONS SCANS=2523 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2524 PEPMASS=315.133 CHARGE=1 COLLISION_ENERGY=0.0 50.358002 20.497 52.252998 16.202999 64.628998 33.02 69.039001 63.900002 69.291 21.780001 95.085999 74.003998 119.085999 33.812 134.059998 24.948999 135.104004 18.841 152.070007 75.910004 199.112 143.727005 210.091003 500.272003 212.093994 245.354004 227.117996 4934.743164 255.113007 4081.684082 269.128998 2177.781982 272.11499 359.368011 287.139008 1571.215942 END IONS BEGIN IONS SCANS=2525 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2526 PEPMASS=315.12799 CHARGE=1 COLLISION_ENERGY=0.0 57.048 420.218994 70.066002 90.095001 85.031998 306.330994 86.097 40.946999 103.039001 1072.323975 109.028999 223.567001 150.587997 7.261 157.031998 622.013977 165.091003 21.643 213.093994 960.841003 219.156998 32.824001 227.117996 142.128998 251.117996 189.007996 255.112 1499.270996 267.112 182.024994 283.274994 3.202 END IONS BEGIN IONS SCANS=2527 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2528 PEPMASS=315.134 CHARGE=1 COLLISION_ENERGY=0.0 51.212002 19.482 51.698002 12.688 54.470001 10.848 70.066002 97.344002 72.081001 59.323002 86.097 166.666 124.674004 11.153 131.457993 8.442 152.802002 11.278 179.085007 236.533005 207.080002 902.22699 210.091003 102.533997 224.106995 72.303001 235.074997 621.471008 252.102005 2183.961914 280.096008 34.751999 297.122986 223.778 END IONS BEGIN IONS SCANS=2529 PEPMASS=315.13501 CHARGE=1 COLLISION_ENERGY=0.0 50.348 34.373001 63.750999 24.805 65.450996 26.896 81.070999 22.202 88.286003 25.193001 100.987999 24.259001 145.205002 51.821999 152.298996 10.485 210.091003 461.57901 219.285004 32.703999 221.938995 59.658001 227.117996 1275.437988 255.113007 373.600006 269.127991 400.681 END IONS BEGIN IONS SCANS=2530 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2531 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2532 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2533 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2534 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2535 PEPMASS=315.19 CHARGE=1 COLLISION_ENERGY=0.0 57.056 27.923 69.070999 134.684006 81.07 61.745998 107.085999 141.522995 145.072998 168.270996 147.089005 140.822998 171.080002 113.125 187.100006 3492.769043 199.100006 449.949005 213.113998 332.450012 223.112 94.018997 227.143005 285.454987 END IONS BEGIN IONS SCANS=2536 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2537 PEPMASS=315.19 CHARGE=2 COLLISION_ENERGY=0.0 70.028999 199.570999 86.097 505.627014 87.056 266.457001 98.024002 105.863998 112.086998 112.237 132.102005 61.145 165.054001 20.454 175.119003 16.756001 184.072998 22.250999 218.132996 107.501999 220.190002 58.637001 238.117996 65.045998 241.141998 29.681999 271.175995 28.601 288.201996 195.175995 350.182007 31.611 401.286011 33.254002 460.527008 24.756001 END IONS BEGIN IONS SCANS=2538 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2539 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2540 PEPMASS=316.457 CHARGE=1 COLLISION_ENERGY=0.0 55.053001 1727.154053 69.07 2166.104004 81.07 3175.422119 95.080002 2557.366943 107.085999 4423.819824 109.100998 7634.458984 135.082001 2482.743896 159.095993 1657.28894 161.098007 5013.61084 189.126999 1574.157959 215.141006 1021.338989 217.158997 1703.187988 225.080994 1167.687012 257.182007 125.879997 269.188995 234.927002 271.178986 52.723 281.190002 7.547 END IONS BEGIN IONS SCANS=2541 PEPMASS=315.19501 CHARGE=1 COLLISION_ENERGY=0.0 52.507999 61.051998 81.07 429.561005 95.074997 426.618988 107.085999 277.621002 121.100998 579.625 123.116997 546.69397 151.102997 300.412994 157.074997 206.403 161.095993 187.145004 217.158997 785.341003 218.207001 134.085999 219.102005 73.303001 223.445007 57.164001 233.128006 271.424011 245.117004 93.824997 END IONS BEGIN IONS SCANS=2542 PEPMASS=315.19501 CHARGE=1 COLLISION_ENERGY=0.0 69.063004 276.002014 93.07 260.105988 95.085999 845.896973 107.085999 284.941986 120.056999 573.25 135.080002 579.750977 175.112 577.067993 177.126999 327.519012 189.126999 384.092987 201.126999 623.161987 219.636002 78.400002 241.121994 55.030998 268.885986 25.157 269.190002 199.884003 END IONS BEGIN IONS SCANS=2543 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2544 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2545 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2546 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2547 PEPMASS=315.19501 CHARGE=1 COLLISION_ENERGY=0.0 69.07 226.608002 81.07 64.535004 119.085999 194.307007 133.102005 173.070999 137.095993 106.445 147.117004 209.151001 159.080002 235.899994 220.065002 140.738998 220.600006 44.660999 223.112 125.795998 241.121994 64.487 279.175995 52.792999 END IONS BEGIN IONS SCANS=2548 PEPMASS=315.19501 CHARGE=1 COLLISION_ENERGY=0.0 51.200001 29.207001 69.055 257.799988 79.055 88.306999 105.07 354.778015 121.084999 727.396973 135.080994 656.229004 137.095993 406.227997 159.080002 1072.959961 161.095993 1179.235962 201.126999 1162.005005 213.126999 452.143005 220.408005 104.338997 227.126007 127.165001 241.121994 54.827999 255.175003 108.984001 END IONS BEGIN IONS SCANS=2549 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2550 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2551 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2552 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2553 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2556 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2557 PEPMASS=315.20999 CHARGE=1 COLLISION_ENERGY=0.0 57.07 118.081001 89.059998 64.902 93.07 64.516998 109.100998 237.132004 121.065002 181.031998 137.095993 78.870003 159.080002 340.341003 161.095993 275.671997 177.091003 136.483994 201.126999 90.728996 215.141998 13.072 217.158997 77.116997 221.048996 73.834 END IONS BEGIN IONS SCANS=2558 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2559 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2560 PEPMASS=315.25299 CHARGE=1 COLLISION_ENERGY=0.0 55.055 31.701 57.07 22.788 69.070999 291.842987 81.07 392.363007 93.07 149.227005 97.097 245.694 121.100998 936.932007 139.112 1202.764038 149.097 167.274002 157.121994 55.926998 203.128006 998.703979 217.158997 28.214001 218.764008 304.432007 219.945007 23.423 225.091003 16.305 252.132996 14.963 END IONS BEGIN IONS SCANS=2561 PEPMASS=315.26401 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 27.392 58.066002 22.712999 71.085999 38.519001 81.07 39.021 85.101997 21.0 95.085999 45.931999 137.132004 6.866 144.014999 4.887 155.143005 109.047997 173.227997 5.99 212.201004 1633.098022 219.815002 30.212999 225.121994 15.321 END IONS BEGIN IONS SCANS=2562 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2563 PEPMASS=316.14001 CHARGE=1 COLLISION_ENERGY=0.0 65.199997 43.314999 70.066002 32.633999 78.539001 36.634998 86.097 46.522999 102.626999 33.428001 109.738998 34.730999 148.106003 38.716999 161.095001 41.563 184.052994 560.85199 189.091995 43.849998 217.085007 173.242996 226.063995 388.39801 235.095993 188.063004 253.106003 197.009003 END IONS BEGIN IONS SCANS=2564 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2565 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2566 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2567 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2568 PEPMASS=316.24799 CHARGE=1 COLLISION_ENERGY=0.0 61.589001 44.339001 69.07 39.714001 81.07 49.911999 88.075996 262.830994 95.085999 38.515999 121.100998 437.244995 159.117004 38.686001 184.132996 444.123993 199.147995 145.278 202.143005 70.056999 217.158997 77.510002 219.654007 158.292999 END IONS BEGIN IONS SCANS=2569 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2570 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2571 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2572 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2573 PEPMASS=316.384 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 271.321991 69.079002 961.632996 81.07 468.036987 83.085999 833.08197 95.085999 638.27301 97.101997 844.619019 147.117004 517.598022 161.113007 457.878998 217.186005 1710.18103 219.408005 709.265991 221.153 317.526001 225.059998 73.632004 235.197998 1294.677002 253.216003 32.889999 279.154999 5.511 END IONS BEGIN IONS SCANS=2574 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2575 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2576 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2577 PEPMASS=317.04999 CHARGE=1 COLLISION_ENERGY=0.0 83.072998 51.412998 84.081001 609.103027 95.072998 86.264 96.081001 63.008999 120.081001 85.018997 121.088997 256.494995 147.104004 114.32 162.115005 112.033997 189.139008 328.049011 190.145996 203.628998 222.962006 14.805 225.091003 36.300999 243.136993 14.828 END IONS BEGIN IONS SCANS=2578 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2579 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2580 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2581 PEPMASS=317.14099 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 320.295013 81.07 286.997009 93.07 871.510986 95.085999 186.619995 105.037003 582.182983 121.100998 1168.916016 206.016998 40.618999 211.897003 11.775 216.742996 18.139999 222.475006 25.327999 225.044998 10.671 282.048004 9.924 287.19101 9.487 292.105011 24.033001 END IONS BEGIN IONS SCANS=2582 PEPMASS=317.14999 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 44.854 57.282001 40.439999 83.121002 52.887001 106.065002 43.653999 107.085999 72.074997 134.059998 138.699005 152.070007 244.934006 174.091003 91.500999 201.138 111.302002 229.132996 3424.310059 243.149002 146.246002 255.149002 255.695999 257.127991 1715.623047 271.144012 1151.389038 END IONS BEGIN IONS SCANS=2583 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2584 PEPMASS=317.15799 CHARGE=1 COLLISION_ENERGY=0.0 55.055 40.521 69.070999 82.426003 81.07 50.466 93.07 97.628998 107.085999 115.203003 119.085999 134.643997 135.080994 101.105003 157.100998 105.655998 162.054993 659.895996 211.110992 66.68 215.106003 58.411999 219.285995 62.154999 223.514008 62.134998 255.074997 104.898003 END IONS BEGIN IONS SCANS=2585 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2586 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2587 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2588 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2589 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2590 PEPMASS=317.17401 CHARGE=1 COLLISION_ENERGY=0.0 50.655998 52.033001 69.07 123.524002 81.07 250.307999 95.085999 346.52301 119.085999 298.997986 145.100998 363.739014 159.108002 352.432007 183.117004 189.949997 187.110992 261.700989 197.132004 180.570999 243.134003 477.838989 257.153015 558.242004 END IONS BEGIN IONS SCANS=2591 PEPMASS=317.17401 CHARGE=1 COLLISION_ENERGY=0.0 50.702 36.512001 81.07 273.713989 83.07 68.497002 93.07 94.808998 105.07 197.104996 107.085999 317.911987 109.079002 188.778 149.110992 113.808998 157.100998 304.723999 173.095993 146.531006 211.145004 330.444 215.106995 193.992996 218.882004 99.369003 253.141006 161.806 271.157013 741.16803 END IONS BEGIN IONS SCANS=2592 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2593 PEPMASS=317.19501 CHARGE=1 COLLISION_ENERGY=0.0 55.055 98.992996 69.07 100.098999 83.050003 106.522003 101.059998 386.076996 111.043999 384.552002 129.054993 252.119003 135.117004 175.886993 153.126999 213.845993 171.138 54.397999 201.125 14.361 221.983994 96.108002 253.199005 13.181 271.170013 18.593 END IONS BEGIN IONS SCANS=2594 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2595 PEPMASS=320.039 CHARGE=1 COLLISION_ENERGY=0.0 55.055 1092.94397 69.07 9683.209961 81.07 9996.197266 95.085999 9530.194336 107.085999 9353.533203 109.100998 9563.349609 121.100998 7831.379883 135.091003 4543.176758 191.143997 2149.043945 217.154007 104.454002 219.567993 70.443001 225.074997 3068.391113 275.235992 72.586998 285.221008 3.364 301.208008 0.718 END IONS BEGIN IONS SCANS=2596 PEPMASS=317.211 CHARGE=1 COLLISION_ENERGY=0.0 71.720001 107.334999 81.070999 263.704987 84.046997 90.160004 95.073997 422.109009 107.085999 374.790985 109.100998 340.23999 143.399994 68.425003 197.964005 79.439003 221.281998 63.276001 221.608002 105.921997 END IONS BEGIN IONS SCANS=2597 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2598 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2599 PEPMASS=317.211 CHARGE=1 COLLISION_ENERGY=0.0 75.262001 61.563 95.086998 61.658001 107.085999 200.263 109.100998 198.184006 121.100998 342.394989 125.096001 62.536999 173.132004 214.444 197.132004 172.977005 201.126999 468.667999 END IONS BEGIN IONS SCANS=2600 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2601 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2602 PEPMASS=318.27301 CHARGE=1 COLLISION_ENERGY=0.0 55.055 83.425003 69.07 256.011993 83.050003 171.932007 97.078003 366.299988 107.085999 235.977997 125.064003 1328.125 139.098007 248.524994 165.091003 153.884995 183.102005 250.733994 207.065002 19.044001 219.712006 58.819 220.154999 17.579 261.18399 231.326004 END IONS BEGIN IONS SCANS=2603 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2604 PEPMASS=318.16599 CHARGE=1 COLLISION_ENERGY=0.0 57.723 28.528 70.066002 220.042999 84.044998 71.508003 86.097 1068.615967 102.055 80.818001 110.070999 248.352005 132.102005 434.832001 141.065994 646.971985 159.076004 716.812012 187.070999 231.643005 189.123993 18.415001 201.123001 105.063004 219.677994 42.376999 224.216995 17.326 247.130005 17.139999 251.167999 13.411 END IONS BEGIN IONS SCANS=2605 PEPMASS=318.181 CHARGE=1 COLLISION_ENERGY=0.0 57.382999 19.704 58.609001 15.308 69.598 38.209 72.102997 23.507999 86.097 1104.034058 141.102005 13.515 146.059998 123.408997 159.091003 81.357002 188.070999 1034.96106 205.097 374.76001 216.102005 13.232 219.516006 12.519 220.483994 50.699001 END IONS BEGIN IONS SCANS=2606 PEPMASS=318.19601 CHARGE=2 COLLISION_ENERGY=0.0 58.042 203.084 73.028999 735.702026 80.055 491.875 89.059998 2164.533936 102.068001 356.334991 133.085999 697.163025 146.093994 18.246 177.112 116.027 220.828003 16.084 221.279999 39.119999 237.173004 13.224 239.149002 7.808 272.164001 3.451 393.841003 1.481 414.028015 5.831 END IONS BEGIN IONS SCANS=2607 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2608 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2609 PEPMASS=318.26901 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 469.901001 71.060997 399.109985 81.07 155.960999 91.055 1398.196045 95.085999 182.473999 127.112 205.190002 136.112 140.337997 183.173996 3486.613037 188.686996 16.372 209.139008 15.652 215.139999 16.652 225.061005 184.192001 END IONS BEGIN IONS SCANS=2610 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2611 PEPMASS=318.26401 CHARGE=1 COLLISION_ENERGY=0.0 57.034 29.024 81.07 130.804001 83.085999 62.775002 95.085999 101.353996 109.100998 145.660004 123.116997 280.656006 144.216003 30.954 177.164001 120.929001 201.164001 175.766006 219.173996 261.368011 222.039001 49.807999 222.501999 31.927999 237.184006 442.313995 END IONS BEGIN IONS SCANS=2612 PEPMASS=319.104 CHARGE=1 COLLISION_ENERGY=0.0 50.839001 61.300999 58.066002 767.325989 91.055 1914.165039 99.058998 86.355003 114.392998 37.290001 115.519997 38.544998 153.431 32.487999 212.237 14.215 220.509003 285.001007 221.904999 59.810001 226.216003 498.988007 258.131989 25.702999 END IONS BEGIN IONS SCANS=2613 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2614 PEPMASS=318.29999 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 421.444 58.066002 92.142998 70.066002 478.023987 71.085999 67.545998 88.075996 1409.005005 102.092003 845.625977 120.662003 44.365002 131.554993 39.185001 214.654007 37.533001 218.979996 193.292999 219.847 29.794001 221.324005 69.846001 222.757004 27.099001 227.145004 49.230999 END IONS BEGIN IONS SCANS=2615 PEPMASS=318.29999 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 161.240997 57.070999 167.466995 58.066002 172.811005 60.044998 321.691986 74.059998 181.626007 88.075996 327.687012 118.085999 39.312 122.081001 158.184998 128.466995 34.178001 129.552002 33.049999 200.115005 42.448002 218.994003 251.677994 223.354004 55.658001 END IONS BEGIN IONS SCANS=2616 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2617 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2618 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2619 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2620 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2621 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2622 PEPMASS=319.129 CHARGE=1 COLLISION_ENERGY=0.0 59.141998 11.348 67.055 30.264 83.051003 30.542999 97.065002 55.326 122.059998 88.968002 136.076004 159.052002 138.054993 164.029999 150.054993 24.924999 188.106995 213.942993 228.089996 330.242004 241.097 260.640991 255.113007 663.23999 259.108002 507.023987 273.122986 1210.057007 END IONS BEGIN IONS SCANS=2623 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2624 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2625 PEPMASS=319.13599 CHARGE=1 COLLISION_ENERGY=0.0 53.882 26.943001 69.033997 28.15 70.066002 81.508003 79.783997 33.587002 84.081001 68.472 157.102005 34.527 159.080002 86.125 171.080002 99.575996 185.095001 138.035004 199.095993 223.873993 219.518997 82.304001 227.106003 125.391998 255.102005 35.143002 261.131012 1662.572021 END IONS BEGIN IONS SCANS=2626 PEPMASS=319.15701 CHARGE=1 COLLISION_ENERGY=0.0 83.050003 554.080017 93.07 734.848999 95.075996 836.257996 107.085999 1005.978027 119.085999 834.398987 145.100998 1023.104004 157.100998 1695.597046 171.117004 1375.432007 185.119003 983.096985 213.121002 2080.538086 227.134003 1182.828003 255.141006 2257.704102 259.132996 543.916016 273.149994 3264.281006 END IONS BEGIN IONS SCANS=2627 PEPMASS=319.181 CHARGE=1 COLLISION_ENERGY=0.0 81.07 455.247986 89.059998 386.744995 95.085999 561.573975 109.100998 426.609009 145.100998 346.540985 171.117004 254.197006 173.110992 391.576996 199.112 255.854004 213.139008 196.723999 220.639008 462.975006 255.154999 243.035995 273.174011 543.247986 283.158997 210.434006 END IONS BEGIN IONS SCANS=2628 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2629 PEPMASS=319.15701 CHARGE=1 COLLISION_ENERGY=0.0 67.055 156.830994 81.07 805.083984 91.023003 979.458008 105.07 418.054993 119.028 1336.516968 123.116997 165.087997 147.117004 855.598022 183.113007 51.195 218.591003 37.439999 219.921997 46.230999 222.018997 29.364 227.106003 14.939 END IONS BEGIN IONS SCANS=2630 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2631 PEPMASS=321.17801 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 4804.168945 69.089996 205.106995 71.085999 3939.582031 85.101997 1904.136963 89.059998 11331.722656 133.087006 1390.995972 151.095993 2282.534912 195.102005 156.524994 219.516998 267.617004 220.932999 7.081 225.057999 41.998001 227.059006 7.665 245.070007 14.783 299.061005 2.735 303.191986 1.931 END IONS BEGIN IONS SCANS=2632 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2633 PEPMASS=319.19 CHARGE=1 COLLISION_ENERGY=0.0 52.834999 61.562 60.93 46.630001 95.085999 342.398987 107.085999 244.283997 121.101997 219.981995 123.080002 234.246002 133.100998 193.472 159.117004 152.106995 199.147995 168.307999 213.164001 146.373993 225.089005 252.397995 255.154007 272.756012 259.170013 38.653 END IONS BEGIN IONS SCANS=2634 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2635 PEPMASS=319.20001 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 354.619995 71.573997 71.894997 85.065002 124.431999 89.059998 242.229996 95.085999 282.73999 107.001999 150.710999 153.059998 171.033005 169.158005 70.386002 171.117004 60.327999 219.987 131.983994 239.186996 39.039001 END IONS BEGIN IONS SCANS=2636 PEPMASS=320.707 CHARGE=1 COLLISION_ENERGY=0.0 69.065002 5703.893066 81.07 9568.458984 95.085999 8166.64502 107.085999 7657.644043 109.098999 10795.694336 121.100998 8229.120117 149.123993 5879.013184 191.143005 1584.946045 219.130997 715.054993 219.895004 554.455994 225.076004 2728.926025 257.226013 180.057999 273.20401 182.574997 285.221008 215.787003 289.216003 11.543 END IONS BEGIN IONS SCANS=2637 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2638 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2639 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2640 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2641 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2642 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2643 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2644 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2645 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2646 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2647 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2648 PEPMASS=319.26999 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 431.84201 81.07 239.434998 83.085999 95.492996 89.059998 185.856003 95.085999 309.235992 119.085999 193.865005 149.095993 42.196999 175.112 80.612999 210.184998 283.425995 END IONS BEGIN IONS SCANS=2649 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2650 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2651 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2652 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2653 PEPMASS=320.16 CHARGE=1 COLLISION_ENERGY=0.0 52.126999 10.523 62.452 15.541 70.066002 1623.659058 86.097 359.660004 116.070999 304.298004 120.081001 540.984009 127.086998 550.471008 143.117996 241.207993 155.080994 157.072006 173.091995 715.862976 177.104004 107.959 188.070999 81.947998 217.134003 31.059 223.899994 20.426001 225.080994 58.307999 END IONS BEGIN IONS SCANS=2654 PEPMASS=320.17899 CHARGE=1 COLLISION_ENERGY=0.0 57.268002 11.554 58.534 7.123 60.080002 467.911987 67.042 226.806 70.066002 88.969002 91.055 63.745998 120.081001 27.801001 125.016998 1310.123047 127.031998 26.853001 173.091995 58.722 195.091995 587.11499 196.100006 91.445 221.492004 12.271 222.925995 8.086 225.020004 5.889 END IONS BEGIN IONS SCANS=2655 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2656 PEPMASS=320.18399 CHARGE=2 COLLISION_ENERGY=0.0 55.055 261.809998 70.066002 180.173004 72.081001 1912.729004 112.086998 50.493999 120.081001 571.60498 165.084 42.199001 166.085999 90.382004 183.106995 77.776001 225.078003 17.393 229.128998 35.431999 245.128006 32.318001 274.108002 26.698 287.149994 215.904999 302.149994 10.57 303.179993 3.077 358.188995 11.093 363.195007 2.617 376.197998 38.317001 389.10199 18.372999 393.223999 125.667999 394.227997 28.893 439.011993 2.269 519.338013 0.902 538.903992 0.859 END IONS BEGIN IONS SCANS=2657 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2658 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2659 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2660 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2661 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2662 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2663 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2664 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2665 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2666 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2667 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2668 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2669 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2670 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2671 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2672 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2673 PEPMASS=321.112 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 86.904999 61.011002 92.898003 84.044998 207.296005 98.059998 135.029007 104.053001 356.109009 130.050003 181.229004 146.063004 211.865997 148.059998 285.246002 184.089996 25.330999 224.645004 18.99 225.026001 39.620998 257.127991 200.311996 258.110992 24.169001 262.062988 110.529999 END IONS BEGIN IONS SCANS=2674 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2675 PEPMASS=321.14999 CHARGE=1 COLLISION_ENERGY=0.0 69.045998 1144.108032 81.07 1252.093018 95.078003 1828.369019 107.085999 2072.476074 119.085999 2291.773926 145.100998 2655.302002 157.100998 2178.366943 159.108994 2902.190918 173.100998 2918.552002 187.112 3113.833008 215.115997 3986.947998 229.126007 4403.38623 257.135986 6672.62207 275.143005 5087.598145 285.141998 918.64801 END IONS BEGIN IONS SCANS=2676 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2677 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2678 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2679 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2680 PEPMASS=321.14801 CHARGE=1 COLLISION_ENERGY=0.0 72.044998 289.277008 73.028999 99.051003 98.024002 139.024994 116.033997 467.214996 120.047997 1048.64502 124.075996 141.240997 142.085999 376.914001 184.097 589.739014 191.085007 393.82901 202.106995 817.721985 217.815994 147.076004 220.748001 42.458 269.925995 23.084 275.136993 17.139999 296.351013 1.479 END IONS BEGIN IONS SCANS=2681 PEPMASS=321.14801 CHARGE=1 COLLISION_ENERGY=0.0 57.487 25.976999 72.044998 155.429001 78.038002 45.528 103.021004 399.30899 114.055 1028.553955 120.047997 569.521973 149.074005 464.328003 159.059006 194.373993 174.057999 135.964005 191.085007 1413.520996 218.169006 102.992996 218.610001 191.173996 261.127014 9.052 285.075989 8.076 294.460999 0.449 END IONS BEGIN IONS SCANS=2682 PEPMASS=321.15601 CHARGE=1 COLLISION_ENERGY=0.0 52.700001 16.215 60.056 87.963997 70.066002 55.380001 72.081001 240.746994 114.102997 1059.307007 115.086998 187.270996 131.128998 98.245003 173.039001 251.899994 190.050003 240.201004 191.033997 1791.69397 201.091003 73.026001 229.085999 163.031006 244.095993 148.645004 257.118988 16.061001 262.106995 91.502998 286.118988 371.898987 END IONS BEGIN IONS SCANS=2683 PEPMASS=321.16501 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 103.649002 70.066002 58.675999 81.07 205.399994 84.044998 117.210999 95.085999 129.815002 126.055 216.723007 138.054993 1106.285034 144.065994 241.367004 168.065002 311.140991 186.076004 289.365997 220.054001 13.821 222.509003 42.574001 225.056 40.974998 262.065002 14.622 276.109009 43.581001 END IONS BEGIN IONS SCANS=2684 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2685 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2686 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2687 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2688 PEPMASS=321.18201 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 46.922001 70.066002 25.944 81.07 41.664001 86.097 656.596985 91.055 124.677002 120.081001 780.062012 128.106995 839.692017 147.115997 9.038 156.102005 59.348 166.085999 332.319 215.106003 6.06 218.223007 49.299 225.132004 9.6 END IONS BEGIN IONS SCANS=2689 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2690 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2691 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2692 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2693 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2694 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2695 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2696 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2697 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2698 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2699 PEPMASS=321.242 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 356.449005 81.07 492.817993 99.043999 1071.262939 107.085999 819.25 119.085999 732.028015 137.095993 1762.609985 151.112 1166.456055 167.106995 389.328003 179.106995 340.713989 217.158997 315.277008 219.542007 22.981001 221.154007 30.688999 225.108994 62.637001 284.631989 3.117 285.220001 14.938 END IONS BEGIN IONS SCANS=2700 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2701 PEPMASS=322.12799 CHARGE=1 COLLISION_ENERGY=0.0 53.605999 18.389999 58.043999 9.977 63.138 10.449 117.992996 10.185 130.897003 10.863 136.076004 106.619003 162.054993 47.66 164.070007 276.981995 188.070007 46.372002 216.065994 97.196999 230.117004 72.346001 244.097 950.848999 258.112 590.059998 276.122986 129.300995 286.106995 431.450012 END IONS BEGIN IONS SCANS=2702 PEPMASS=322.18799 CHARGE=2 COLLISION_ENERGY=0.0 67.055 384.256989 70.066002 296.576996 72.081001 766.752991 86.097 471.463013 129.102005 153.082993 138.054993 523.14801 147.112 102.579002 171.113007 83.999001 172.078995 212.981003 220.539993 37.181999 225.080994 42.032001 231.076004 159.453995 260.196014 58.612 290.145996 26.737 299.062012 16.597 303.209991 43.834999 374.186005 24.85 375.792999 17.171 430.300995 70.357002 463.15799 9.957 489.213013 129.561996 END IONS BEGIN IONS SCANS=2703 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2704 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2705 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2706 PEPMASS=322.186 CHARGE=1 COLLISION_ENERGY=0.0 57.209 18.660999 64.696999 14.137 69.035004 504.557007 84.299004 13.608 87.044998 423.917999 105.055 197.639008 155.070007 94.661003 162.054993 73.883003 173.080994 83.531998 191.091003 62.154999 220.658005 45.388 230.117004 69.929001 258.112 247.692001 276.122986 86.122002 286.109009 28.597 END IONS BEGIN IONS SCANS=2707 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2708 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2709 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2710 PEPMASS=322.198 CHARGE=2 COLLISION_ENERGY=0.0 53.609001 23.538 60.415001 14.812 69.133003 46.749001 70.066002 155.567993 75.056 163.102005 86.097 806.401978 143.117996 822.604004 148.802002 16.103001 158.093002 51.583 175.119003 182.742996 186.087006 98.138 218.455002 137.617004 223.266006 23.591999 271.178986 17.4 303.200989 19.756001 304.156006 15.043 346.855011 17.179001 362.287994 17.247999 403.312012 16.851999 404.169006 15.845 473.28299 158.397995 485.950989 21.160999 END IONS BEGIN IONS SCANS=2711 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2712 PEPMASS=322.20999 CHARGE=2 COLLISION_ENERGY=0.0 60.056 65.931 69.07 17.895 70.066002 120.420998 72.081001 150.755997 84.044998 183.822006 86.097 1182.911011 129.065994 125.221001 158.093002 74.311996 175.119003 366.84201 197.128998 181.468994 199.181 41.390999 215.139008 82.963997 221.729996 19.278 271.177002 54.169998 288.203003 212.276993 298.470001 12.505 END IONS BEGIN IONS SCANS=2713 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2714 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2715 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2716 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2717 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2718 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2719 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2720 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2721 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2722 PEPMASS=322.31 CHARGE=1 COLLISION_ENERGY=0.0 51.375999 43.917999 55.055 41.021 57.07 66.038002 83.050003 199.057007 111.081001 127.176003 125.096001 232.848007 139.110992 133.026993 181.158997 912.598999 186.884003 49.852001 225.117996 77.908997 END IONS BEGIN IONS SCANS=2723 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2724 PEPMASS=323.069 CHARGE=2 COLLISION_ENERGY=0.0 69.033997 45.09 70.066002 74.801003 76.033997 178.449997 84.044998 639.627991 130.050003 412.463989 131.044998 101.494003 162.022003 71.132004 179.048996 87.105003 199.072006 41.189999 210.013 42.717999 225.029007 46.558998 231.044006 94.831001 257.07901 16.813 266.993988 48.787998 277.118011 13.308 305.114014 15.098 339.053009 11.999 342.330994 12.976 398.208008 14.479 END IONS BEGIN IONS SCANS=2725 PEPMASS=323.10599 CHARGE=1 COLLISION_ENERGY=0.0 57.034 235.979004 73.011002 187.738007 86.097 412.876007 91.022003 231.546997 101.059998 371.829987 119.085999 277.846985 133.100998 93.262001 161.095993 71.661003 208.744995 37.493 217.791 40.407001 220.061005 39.362 END IONS BEGIN IONS SCANS=2726 PEPMASS=323.138 CHARGE=1 COLLISION_ENERGY=0.0 55.021 473.247986 59.049999 2032.651978 69.036003 927.31897 109.065002 1382.000977 119.085999 1323.47998 161.095993 1515.634033 173.098007 1759.246948 189.095993 2099.218994 213.104996 1559.354004 217.104004 2914.785889 231.113007 4064.85791 259.115997 4898.228027 277.126007 2998.704102 287.127014 816.703003 END IONS BEGIN IONS SCANS=2727 PEPMASS=323.12201 CHARGE=1 COLLISION_ENERGY=0.0 51.249001 40.435001 59.317001 32.339001 65.554001 35.138 68.960999 170.216003 70.066002 392.895996 84.081001 333.960999 124.075996 140.537994 143.085007 33.91 157.100998 48.946999 159.080002 364.044006 189.074005 214.348007 203.070007 386.73999 217.074997 419.207001 225.003998 283.820007 231.065002 242.403 259.084015 208.003998 261.122986 198.977005 277.115997 724.427002 END IONS BEGIN IONS SCANS=2728 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2729 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2730 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2731 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2732 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2733 PEPMASS=323.14301 CHARGE=1 COLLISION_ENERGY=0.0 61.272999 5.057 91.054001 338.259003 95.085999 5.26 105.059998 173.279999 109.100998 5.515 131.048996 16.028 202.078003 54.391998 217.100998 146.845001 218.072006 53.638 231.080002 67.956001 232.087997 142.156006 245.095993 931.393982 289.10199 13.485 END IONS BEGIN IONS SCANS=2734 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2735 PEPMASS=323.15399 CHARGE=1 COLLISION_ENERGY=0.0 69.07 741.617004 70.066002 571.674988 75.027 586.60199 83.085999 397.212006 86.097 602.357971 103.035004 756.578979 172.052002 876.747986 175.119003 49.011002 198.057999 37.838001 225.052002 62.310001 229.154007 159.192993 261.123993 63.615002 273.098999 452.944 290.144989 213.227997 291.096985 276.730011 305.113007 53.787998 342.213013 7.988 403.230988 51.167999 426.220001 14.016 457.240997 69.938004 END IONS BEGIN IONS SCANS=2736 PEPMASS=323.17001 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 330.557007 83.050003 88.058998 87.043999 370.416992 89.059998 197.037003 99.043999 127.377998 111.043999 202.701004 173.095993 80.268997 175.074997 31.52 189.091003 95.0 203.070007 36.333 217.087006 33.513 219.966995 48.841 259.101013 39.511002 273.122986 167.100998 END IONS BEGIN IONS SCANS=2737 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2738 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2739 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BEGIN IONS SCANS=2753 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2754 PEPMASS=324.10901 CHARGE=1 COLLISION_ENERGY=0.0 56.93 64.248001 70.066002 163.737 72.129997 47.236 86.097 140.272995 98.193001 47.332001 137.423004 50.130001 138.052994 32.874001 180.052002 460.410004 208.046005 471.856995 221.261993 72.003998 225.039993 69.389 227.078995 229.330002 END IONS BEGIN IONS SCANS=2755 PEPMASS=324.13699 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 250.179993 67.042 55.658001 70.066002 70.442001 95.050003 551.169006 120.081001 395.220001 125.016998 242.561005 127.031998 105.129997 179.063004 78.458 188.093994 90.492996 207.112 58.955002 221.074005 897.335999 225.057999 39.709 258.174988 8.62 278.140015 11.477 END IONS BEGIN IONS SCANS=2756 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2757 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2758 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2759 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2760 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2761 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2762 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2763 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2764 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2765 PEPMASS=324.27399 CHARGE=1 COLLISION_ENERGY=0.0 51.672001 32.244999 57.070999 176.589996 59.049999 1218.550049 70.835999 31.785999 103.800003 34.012001 115.112 128.807999 116.431999 27.552 129.919006 27.294001 183.847 29.768 185.401993 34.312 193.578003 28.903999 199.960999 80.002998 223.673004 44.063 END IONS BEGIN IONS SCANS=2766 PEPMASS=324.27399 CHARGE=1 COLLISION_ENERGY=0.0 57.07 269.230011 69.070999 43.849998 71.085999 361.428009 73.065002 30.613001 89.059998 801.83197 107.07 51.182999 133.085999 194.401001 151.097 31.011 177.112 43.469002 195.123001 107.940002 201.184998 18.15 217.871002 21.624001 221.451004 14.484 END IONS BEGIN IONS SCANS=2767 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2768 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2769 PEPMASS=325.02399 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 600.870972 81.07 749.093994 95.085999 729.393005 107.085999 586.288025 109.077003 528.359009 135.087006 483.001007 159.117004 278.737 165.123993 674.588989 225.070999 77.403 233.145004 243.326004 243.139008 85.096001 251.162994 146.335999 261.188995 580.698975 289.20401 1199.328979 END IONS BEGIN IONS SCANS=2770 PEPMASS=326.35901 CHARGE=1 COLLISION_ENERGY=0.0 55.055 519.283997 72.044998 356.946014 83.068001 800.515015 97.091003 393.393005 101.059998 468.339996 111.055 779.507019 153.126999 932.172974 163.147995 339.656006 181.158997 182.087997 198.184998 91.277 END IONS BEGIN IONS SCANS=2771 PEPMASS=325.09201 CHARGE=1 COLLISION_ENERGY=0.0 55.055 317.355988 69.07 379.651001 81.07 170.406006 83.085999 797.583984 111.080002 142.832001 116.972 145.582993 137.132004 344.537994 145.014999 27.334 179.108994 69.396004 201.041 40.195999 203.022003 27.224001 220.007004 55.605 233.067001 74.891998 245.067001 44.231998 END IONS BEGIN IONS SCANS=2772 PEPMASS=325.08701 CHARGE=1 COLLISION_ENERGY=0.0 57.034 100.251999 61.011002 120.720001 85.046997 304.002014 93.07 26.93 103.039001 419.425995 141.072998 163.173996 151.057999 73.671997 167.610992 17.511 169.067993 89.723 187.033997 320.075989 205.044998 270.269012 225.057007 56.675999 275.725006 20.514999 END IONS BEGIN IONS SCANS=2773 PEPMASS=325.12201 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 789.775024 69.035004 698.164001 70.066002 648.747009 84.081001 549.249023 109.065002 837.564026 145.095993 1048.620972 147.080002 925.953003 159.082993 1211.802002 173.095001 2137.076904 215.095993 3130.080078 219.104004 2694.137939 233.108002 1651.817017 243.095993 1120.255981 261.105988 3413.894043 279.126007 965.335999 289.109009 1086.107056 303.199005 6.229 END IONS BEGIN IONS SCANS=2774 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2775 PEPMASS=325.12601 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 17.648001 71.060997 33.296001 78.967003 70.834 106.999001 661.429016 118.031998 207.440002 124.025002 211.388 147.057999 531.348022 178.035995 122.525002 195.061996 792.898987 219.826996 27.844 221.332001 37.326 225.136002 23.788 233.117996 47.273998 243.102997 10.802 END IONS BEGIN IONS SCANS=2776 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2777 PEPMASS=325.14001 CHARGE=1 COLLISION_ENERGY=0.0 52.123001 23.605 69.033997 195.070007 71.050003 65.57 75.628998 15.752 81.033997 199.266998 99.044998 151.610001 147.091995 13.008 173.070999 36.119999 175.087006 76.174004 191.080994 2078.489014 223.201004 52.162998 225.134003 16.792999 233.091995 9.978 END IONS BEGIN IONS SCANS=2778 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2779 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2780 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2781 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2782 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2783 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2784 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2785 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2786 PEPMASS=325.23099 CHARGE=1 COLLISION_ENERGY=0.0 67.055 68.439003 81.07 195.556 93.07 166.938995 95.085999 283.03299 119.085999 137.718994 133.100998 214.839996 165.102005 272.891998 207.113998 912.445984 218.992996 74.135002 255.173996 228.735001 272.200989 66.362999 273.184998 345.515991 290.210999 129.117996 END IONS BEGIN IONS SCANS=2787 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2788 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2789 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2790 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2791 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2792 PEPMASS=327.28 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 2578.967041 69.07 2737.483887 81.07 3560.710938 83.085999 2324.306885 95.083 4695.719238 109.100998 3477.23999 175.147995 541.106018 193.158997 269.548004 220.386993 83.005997 222.085007 73.689003 225.067001 1659.499023 228.195999 104.813004 END IONS BEGIN IONS SCANS=2793 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2794 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2795 PEPMASS=325.20599 CHARGE=1 COLLISION_ENERGY=0.0 71.085999 76.264 81.07 233.932999 109.077003 240.376007 121.100998 275.007996 123.080002 248.787003 133.095001 191.367004 141.089005 281.484985 197.050003 72.982002 207.097 1077.328979 218.977997 116.579002 219.772995 562.663025 220.520996 36.766998 254.503998 21.201 302.221985 21.618999 END IONS BEGIN IONS SCANS=2796 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2797 PEPMASS=325.23499 CHARGE=1 COLLISION_ENERGY=0.0 52.639 56.966 57.070999 313.144989 69.070999 367.196991 71.085999 215.584 81.07 294.649994 105.07 544.39801 144.563995 67.718002 153.037003 300.524994 157.205994 42.917 193.966003 46.150002 213.537003 42.816002 220.434998 218.647995 220.690002 123.732002 END IONS BEGIN IONS SCANS=2798 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2799 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2800 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2801 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2802 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2803 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2805 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2806 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2807 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2809 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2810 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2811 PEPMASS=326.12299 CHARGE=1 COLLISION_ENERGY=0.0 52.012001 54.443001 53.118999 50.176998 69.033997 123.115997 70.066002 409.520996 84.081001 324.463989 112.075996 52.244999 124.075996 208.981995 145.100998 49.661999 150.091003 202.768005 216.102005 134.554993 220.024994 411.563995 225.020996 56.049 234.095993 136.429993 262.096985 761.44397 280.118011 191.089005 END IONS BEGIN IONS SCANS=2812 PEPMASS=326.202 CHARGE=1 COLLISION_ENERGY=0.0 52.692001 13.649 54.669998 27.774 70.064003 2958.278076 72.081001 33.183998 84.060997 87.545998 86.097 436.144989 116.070999 1052.490967 126.055 7.211 155.117996 5.889 161.968994 6.681 183.145004 1232.005981 211.139999 351.074005 213.123001 574.223022 219.059998 41.022999 220.042999 31.124001 220.240005 23.059 END IONS BEGIN IONS SCANS=2813 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2814 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2815 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2816 PEPMASS=326.26901 CHARGE=1 COLLISION_ENERGY=0.0 55.055 98.584 62.061001 151.319 77.973 39.731998 94.447998 62.247002 100.112 1194.677002 114.864998 41.073002 156.619003 31.794001 178.412994 29.358 219.589005 40.709999 225.057999 161.485001 273.877991 45.019001 END IONS BEGIN IONS SCANS=2817 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2818 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2819 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2820 PEPMASS=326.94101 CHARGE=1 COLLISION_ENERGY=0.0 58.042 125.403999 73.031998 500.923004 80.055 430.463013 87.044998 297.549988 89.059998 6146.743164 102.068001 328.997986 133.085999 2175.656006 165.113998 28.239 177.112 365.309998 221.138 22.521999 239.149002 31.042 263.101013 17.764 281.148987 1.55 283.174988 121.476997 291.093994 5.114 309.11499 1.905 444.598999 0.379 478.074005 0.346 528.770996 0.333 END IONS BEGIN IONS SCANS=2821 PEPMASS=327.892 CHARGE=1 COLLISION_ENERGY=0.0 51.247002 6.899 51.870998 7.586 77.015999 31.525999 82.306 34.514 98.983002 11551.915039 100.988998 52.870998 116.995003 270.899994 140.011002 11.842 174.992004 640.932007 176.985992 128.479004 205.085999 41.655998 219.445999 56.011002 225.061996 60.112 268.263 21.198 274.545013 1.841 284.572998 0.727 END IONS BEGIN IONS SCANS=2822 PEPMASS=327.03799 CHARGE=1 COLLISION_ENERGY=0.0 56.624001 58.041 73.046997 17855.654297 89.069 146.936996 91.057999 54222.894531 93.037003 276.165985 114.074997 1238.428955 162.729004 0.028 219.619003 17.035999 222.287994 66.514 225.050003 1448.228027 254.962997 2441.516113 268.977997 19368.107422 270.993988 9443.730469 285.009003 12942.597656 289.003998 3279.429932 342.997009 2908.427002 END IONS BEGIN IONS SCANS=2823 PEPMASS=327.078 CHARGE=1 COLLISION_ENERGY=0.0 57.07 41.317001 69.07 28.705 75.044998 32.293999 81.07 31.105 91.057999 34.589001 95.049004 153.585007 141.789993 24.224001 152.061996 228.817001 153.069 353.485992 215.024994 44.276001 220.858002 82.415001 223.970993 60.388 228.093994 102.346001 233.035995 459.115997 251.046005 275.309998 END IONS BEGIN IONS SCANS=2824 PEPMASS=327.125 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 66.047997 70.066002 257.890991 84.081001 300.127991 89.059998 868.986023 91.057999 342.002991 133.082001 341.106995 145.089996 164.848999 173.095993 243.434006 175.074997 522.515015 189.091003 527.80603 203.070999 184.222 217.085999 727.119995 245.087006 597.96698 263.092987 666.091003 281.10199 27.169001 291.096985 205.128006 END IONS BEGIN IONS SCANS=2825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2826 PEPMASS=328.297 CHARGE=1 COLLISION_ENERGY=0.0 52.026001 24.308001 70.064003 1571.276001 119.049004 118.610001 120.081001 549.950012 122.070999 200.309006 123.079002 445.739014 136.076004 2854.709961 187.106995 130.891006 213.067001 54.544998 221.009003 96.357002 225.089005 90.738998 255.057999 11.362 283.121002 8.501 297.778992 9.552 303.144989 204.914993 361.070007 5.045 406.483002 7.856 439.243988 7.153 467.237 9.609 END IONS BEGIN IONS SCANS=2827 PEPMASS=327.17499 CHARGE=1 COLLISION_ENERGY=0.0 50.597 27.281 54.916 29.836 79.055 80.429001 91.054001 269.02301 98.985001 132.806 105.055 700.328003 107.049004 148.522995 131.085999 134.384003 169.031998 19.719 193.102005 54.240002 216.093002 73.480003 221.095993 156.078003 225.056 56.730999 231.117004 98.711998 END IONS BEGIN IONS SCANS=2828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2830 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2832 PEPMASS=327.21399 CHARGE=1 COLLISION_ENERGY=0.0 52.085999 56.584999 83.085999 85.924004 91.057999 57.535 95.085999 312.643005 98.985001 614.344971 105.033997 283.196991 113.963997 405.902008 159.968994 409.51001 218.940002 166.048996 220.852005 83.363998 225.089005 85.714996 234.546005 40.909 281.102997 34.953999 END IONS BEGIN IONS SCANS=2833 PEPMASS=327.23499 CHARGE=1 COLLISION_ENERGY=0.0 50.132 81.681999 69.07 251.188995 81.07 227.434998 83.085999 117.705002 98.985001 743.322021 113.963997 95.296997 118.968002 201.723999 161.132004 60.233002 205.623993 81.070999 END IONS BEGIN IONS SCANS=2834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2835 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2836 PEPMASS=328.47601 CHARGE=1 COLLISION_ENERGY=0.0 67.055 927.030029 79.055 478.962006 81.07 1050.092041 93.07 797.937988 121.100998 1569.031982 135.117004 828.515991 145.100998 559.072021 159.117004 58.981998 163.112 368.914001 219.272003 42.519001 220.046005 235.423004 245.190002 14.382 263.200012 102.571999 273.18399 110.014 291.195007 43.866001 294.907013 10.0 END IONS BEGIN IONS SCANS=2837 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2838 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2840 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2841 PEPMASS=327.25 CHARGE=1 COLLISION_ENERGY=0.0 81.809998 459.360992 89.059998 234.042999 95.015999 158.529007 98.984001 338.691986 105.07 309.723999 169.182999 39.708 180.690994 33.005001 189.660995 41.189999 218.684006 238.113998 221.218994 90.753998 235.796997 56.881001 END IONS BEGIN IONS SCANS=2842 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2844 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2845 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2846 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2848 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2849 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2851 PEPMASS=328.22198 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 50.787998 70.066002 2046.241943 72.081001 455.89801 84.081001 265.243011 86.097 502.699005 89.059998 3593.041992 133.085999 1849.506958 169.134003 146.287003 177.108994 446.38501 219.098999 329.286011 220.569 315.102997 229.139008 377.276001 247.095993 346.872986 265.106995 292.694 283.174988 547.682007 292.118988 181.800003 293.101013 152.182007 END IONS BEGIN IONS SCANS=2852 PEPMASS=328.14099 CHARGE=2 COLLISION_ENERGY=0.0 53.804001 27.929001 55.585999 8.212 58.164001 14.37 58.532001 13.455 91.571999 15.657 114.349998 10.161 115.523003 10.867 125.647003 10.716 147.934006 9.846 158.117996 132.339996 176.126999 42.199001 220.468994 98.098 238.110001 643.0 245.117996 200.130005 257.118011 394.306 268.119995 1477.234009 268.622009 190.759995 298.131012 2324.833984 END IONS BEGIN IONS SCANS=2853 PEPMASS=328.16 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 130.272003 70.066002 70.296997 87.043999 146.475998 89.059998 29.613001 103.044998 1251.514038 147.065002 72.278999 163.095993 79.651001 175.076004 27.635 191.089996 44.958 207.121994 9.618 219.681 12.486 247.093002 10.259 264.091003 10.915 265.128998 60.887001 END IONS BEGIN IONS SCANS=2854 PEPMASS=328.19101 CHARGE=1 COLLISION_ENERGY=0.0 50.263 41.002998 58.143002 28.132999 58.870998 27.988001 77.504997 30.423 89.059998 29.257999 117.642998 38.408001 138.574005 39.810001 146.095993 90.819 200.143005 529.73999 202.121994 1022.627991 214.158997 188.731003 220.638 328.945007 252.175003 389.354004 266.19101 155.623001 278.153015 139.541 292.167999 42.155998 296.164001 290.354004 END IONS BEGIN IONS SCANS=2855 PEPMASS=328.19101 CHARGE=1 COLLISION_ENERGY=0.0 53.328999 8.215 54.740002 4.874 70.066002 21.403 83.050003 7.874 88.075996 759.984009 107.050003 20.247 147.076004 141.537994 165.091003 43.183998 171.080994 33.504002 219.994003 17.166 221.266006 26.549 223.112 38.014999 241.121994 827.114014 265.143005 13.055 275.126007 13.387 END IONS BEGIN IONS SCANS=2856 PEPMASS=328.211 CHARGE=1 COLLISION_ENERGY=0.0 55.888 55.196999 68.860001 156.973999 79.630997 49.202999 91.153 48.016998 106.722 47.361 139.977997 46.985001 150.470993 53.776001 163.074997 38.859001 184.205994 55.860001 187.112 43.660999 218.979004 1062.678955 247.132996 381.173004 265.143005 295.196991 275.125 151.753998 END IONS BEGIN IONS SCANS=2857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2858 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2859 PEPMASS=328.215 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 58.735001 57.070999 477.90799 64.919998 10.424 86.898003 12.294 107.085999 32.804001 128.108002 45.585999 139.039001 703.093994 149.095993 73.084 181.048996 814.950989 199.059998 458.95401 209.117004 98.805 223.830002 55.780998 245.360992 50.332001 END IONS BEGIN IONS SCANS=2860 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2863 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2864 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2865 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2866 PEPMASS=328.24799 CHARGE=1 COLLISION_ENERGY=0.0 62.140999 32.198002 71.050003 23.836 81.07 29.753 95.085999 35.987 99.081001 85.077003 137.097 33.387001 140.106995 288.855988 158.117996 748.643982 176.128006 384.403992 218.033005 198.697006 224.798004 49.331001 END IONS BEGIN IONS SCANS=2867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2868 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2871 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2872 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2873 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2875 PEPMASS=329.11301 CHARGE=1 COLLISION_ENERGY=0.0 63.060001 9.785 70.066002 205.537994 110.070999 1371.053955 120.081001 1707.661987 122.070999 1083.06897 123.079002 2063.153076 124.086998 610.43103 164.044998 785.734009 191.123001 197.369995 219.022003 182.291 221.139999 159.718994 253.112 476.390991 281.105988 90.967003 283.118988 624.687988 286.053986 2.464 END IONS BEGIN IONS SCANS=2876 PEPMASS=329.21701 CHARGE=1 COLLISION_ENERGY=0.0 54.799 44.280998 69.07 103.207001 71.057999 118.356003 99.045998 119.799004 109.065002 345.697998 141.126999 982.083984 163.147995 57.094002 165.054993 461.320007 169.121994 339.903015 213.089996 24.177 225.074005 126.420998 231.138 101.412003 END IONS BEGIN IONS SCANS=2877 PEPMASS=329.17401 CHARGE=1 COLLISION_ENERGY=0.0 54.178001 30.299 57.125 57.465 73.498001 32.946999 98.984001 67.807999 109.065002 72.884003 119.084999 441.036987 137.095993 448.158997 147.080002 333.675995 164.082993 448.005005 165.085999 781.221985 213.126999 59.030998 224.785995 38.306999 225.126999 61.240002 END IONS BEGIN IONS SCANS=2878 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2880 PEPMASS=329.18701 CHARGE=2 COLLISION_ENERGY=0.0 51.116001 28.995001 60.243999 27.344 61.075001 27.18 89.059998 618.286011 105.075996 29.518999 116.057999 29.344 120.772003 30.17 133.085999 164.108002 161.128998 29.023001 177.113007 86.053001 181.505005 27.427 219.108002 114.897003 224.75 39.414001 240.572006 25.761999 241.119995 84.029999 277.166992 33.138 287.834015 30.683001 303.197998 34.223 312.18399 135.761002 437.237 92.706001 473.028992 26.361 481.261993 186.416 END IONS BEGIN IONS SCANS=2881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2882 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2886 PEPMASS=329.31601 CHARGE=1 COLLISION_ENERGY=0.0 57.07 417.709991 71.085999 266.825989 81.07 126.489998 85.101997 180.516006 95.085999 377.946991 109.100998 262.463013 211.205994 168.916 220.858994 9.976 222.237 17.295 225.115005 234.800995 262.545013 44.501999 268.263 3602.585938 END IONS BEGIN IONS SCANS=2887 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2888 PEPMASS=330.18701 CHARGE=1 COLLISION_ENERGY=0.0 60.056 120.324997 70.066002 991.960022 72.081001 69.331001 74.060997 131.337006 86.097 1351.657959 116.070999 1275.776001 128.106995 537.314026 138.054993 985.958008 158.093002 183.854996 175.119003 549.302002 187.143997 397.462006 217.117996 230.229996 229.154007 105.144997 242.048004 153.222 259.074005 339.860992 END IONS BEGIN IONS SCANS=2889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2890 PEPMASS=330.186 CHARGE=1 COLLISION_ENERGY=0.0 50.140999 34.109001 50.500999 38.372002 70.066002 198.764999 72.081001 67.157997 107.085999 112.856003 113.059998 52.450001 124.112 332.533997 138.128006 124.448997 189.091003 185.501007 203.106995 185.923996 221.117004 225.453003 249.110992 363.403015 267.122009 322.562988 277.112 309.61499 286.216003 491.524994 END IONS BEGIN IONS SCANS=2891 PEPMASS=330.20599 CHARGE=1 COLLISION_ENERGY=0.0 55.129002 24.202999 55.819 25.267 67.015999 39.263 69.121002 65.791 95.049004 149.158997 121.133003 40.338001 135.080994 91.933998 198.126999 235.559998 200.143005 529.575989 212.143005 720.294983 213.151001 486.345001 214.158997 1387.084961 230.154007 1368.848999 266.19101 133.699997 269.268005 57.698002 294.184998 334.658997 END IONS BEGIN IONS SCANS=2892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2895 PEPMASS=333.04501 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 1700.208984 67.055 961.093018 81.07 4188.306152 101.059998 2870.197021 105.046997 4137.592773 123.116997 1884.333984 147.117004 3914.524902 149.063004 397.291992 165.126999 384.747009 219.738998 158.386993 220.089996 24.125999 221.134003 32.202999 225.106003 32.228001 273.049011 3.914 278.410004 0.674 283.141998 0.567 287.179993 1.028 299.600006 1.223 END IONS BEGIN IONS SCANS=2896 PEPMASS=330.22699 CHARGE=1 COLLISION_ENERGY=0.0 57.034 49.358002 67.055 146.639999 79.055 65.554001 97.068001 553.552979 107.085999 325.971008 109.100998 558.416992 152.106995 275.967987 153.091003 151.373001 170.117004 548.392029 188.128006 128.908005 225.089005 22.620001 277.178986 101.238998 280.084015 15.085 END IONS BEGIN IONS SCANS=2897 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2898 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2899 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2902 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2903 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2906 PEPMASS=330.33301 CHARGE=1 COLLISION_ENERGY=0.0 57.07 732.866028 70.066002 1206.677002 71.085999 397.615997 88.075996 2117.5271 102.092003 322.391998 106.085999 1603.672974 156.835999 43.188 164.645996 19.896999 195.981003 21.996 217.925003 268.372009 218.848999 69.086998 221.132004 63.354 225.050003 256.838989 267.195007 61.308998 284.539001 15.616 300.251007 12.864 303.204987 190.151993 END IONS BEGIN IONS SCANS=2907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2909 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2910 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2911 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2913 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2915 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2918 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2919 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2920 PEPMASS=331.14001 CHARGE=1 COLLISION_ENERGY=0.0 53.231998 18.681 83.060997 21.246 86.097 74.324997 110.071999 1284.637939 138.065994 138.003006 156.076996 22.091999 166.061005 262.325989 215.731995 13.265 221.287994 48.969002 225.018997 18.481001 231.164001 13.306 259.326996 13.895 END IONS BEGIN IONS SCANS=2921 PEPMASS=331.17999 CHARGE=1 COLLISION_ENERGY=0.0 55.055 54.717999 69.070999 169.973999 81.07 234.632996 107.085999 400.875 109.101997 262.721008 119.085999 292.942993 133.100998 386.096985 159.080002 194.785004 171.117004 135.804001 185.132996 112.990997 229.130997 275.411011 239.143005 116.698997 257.119995 187.666 271.156006 170.246994 285.158997 231.334 END IONS BEGIN IONS SCANS=2922 PEPMASS=331.194 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 91.727997 69.033997 187.151993 82.799004 109.697998 95.066002 101.031998 105.07 205.522995 119.085999 123.172997 121.065002 129.223999 157.100998 348.885986 169.100998 241.533997 197.097 185.932999 211.112 426.061005 225.115997 431.912994 229.121994 153.188995 267.136993 441.274994 271.131989 208.210999 END IONS BEGIN IONS SCANS=2923 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2924 PEPMASS=331.15701 CHARGE=1 COLLISION_ENERGY=0.0 67.055 824.713013 79.055 630.382996 81.07 783.888977 93.07 681.18103 121.100998 1271.675049 135.117004 491.393005 145.100998 534.771973 162.054993 18.115 163.112 248.589996 173.026993 156.951996 218.942001 39.733002 220.520004 36.805 220.970001 99.019997 225.046997 21.099001 229.089005 52.835999 258.656006 10.275 END IONS BEGIN IONS SCANS=2925 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2926 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 69.07 380.34201 81.07 270.382996 98.985001 2314.906982 107.085999 1164.993042 111.043999 412.345001 133.100998 289.937012 149.059998 793.059021 151.076004 918.007019 191.143005 745.671021 220.770996 260.597992 225.102005 311.062012 229.121994 855.322998 233.154007 943.796021 234.160995 643.510986 257.117004 209.070007 290.053986 10.124 295.170013 20.968 END IONS BEGIN IONS SCANS=2927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2928 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2929 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2930 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 69.07 59.07 83.085999 63.903999 105.07 162.764999 107.085999 311.859009 109.100998 205.063004 119.084999 68.675003 151.074997 205.828003 185.113007 167.703003 225.044998 89.504997 229.123001 236.936005 258.334015 67.276001 261.016998 41.710999 END IONS BEGIN IONS SCANS=2931 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2932 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 187.384995 70.099998 50.094002 81.070999 50.631001 93.07 170.376999 107.085999 246.285004 121.084999 169.806 135.080002 170.869003 147.117004 159.929001 157.100998 137.257004 171.117004 199.647003 185.130997 128.626007 213.128006 55.564999 223.343994 339.106995 239.143005 44.833 261.950989 38.951 267.174011 186.360001 285.18399 320.924988 END IONS BEGIN IONS SCANS=2933 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 52.168999 41.882 55.055 218.938004 72.944 31.173 83.085999 509.859009 95.085999 100.007004 107.085999 268.135986 159.080994 153.570007 161.095993 475.102997 177.089996 135.162003 185.132004 147.143005 221.042007 80.389999 225.080994 197.136993 271.167999 220.774994 277.524994 30.538 END IONS BEGIN IONS SCANS=2934 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2936 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 50.743 7.398 51.056999 32.792 54.617001 11.396 57.518002 24.247999 69.07 173.041 123.083 406.738007 125.023003 146.065994 133.100998 110.448997 135.080002 557.687012 191.143005 4762.541992 195.065002 179.143005 220.106995 15.769 225.074005 152.126999 231.139008 51.424999 261.109985 4.034 END IONS BEGIN IONS SCANS=2937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2940 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2941 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 57.098 34.812 67.055 38.931 69.070999 29.729 73.014999 32.164001 109.100998 1201.307007 127.112 140.679993 157.416 30.875 161.132996 88.179001 191.141998 81.462997 215.106003 14.008 225.125 50.104 271.169006 109.875 END IONS BEGIN IONS SCANS=2942 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2943 PEPMASS=333.58701 CHARGE=1 COLLISION_ENERGY=0.0 69.07 1943.744995 81.069 3116.735107 83.078003 3462.206055 95.082001 5110.869141 107.085999 3990.2229 109.099998 6058.423828 135.110992 5643.265137 191.147995 2594.759033 217.149994 169.311996 223.423004 227.014008 225.070007 597.661987 299.200012 0.482 301.290009 73.833 303.19101 130.828003 END IONS BEGIN IONS SCANS=2944 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2945 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2946 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2947 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 66.967003 27.905001 76.461998 11.875 100.664001 11.888 103.703003 13.099 109.101997 15.907 137.095993 98.876999 163.112 16.424999 171.117996 12.125 203.143005 100.433998 225.048004 40.368999 231.136993 1556.159058 END IONS BEGIN IONS SCANS=2948 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2949 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2950 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2954 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 67.198997 52.942001 69.033997 60.080002 93.07 73.672997 95.085999 146.824005 143.085999 168.737 157.100998 218.362 159.115997 66.360001 171.117004 164.563004 173.095993 160.667999 220.598007 133.505005 222.125 132.074997 257.115997 55.827999 267.171997 55.644001 271.118011 178.863998 END IONS BEGIN IONS SCANS=2955 PEPMASS=331.19 CHARGE=1 COLLISION_ENERGY=0.0 55.055 7.375 58.195999 25.927999 59.049999 208.362 81.07 83.907997 83.085999 22.311001 107.085999 29.378 145.076996 136.384995 157.089996 74.584 161.095993 43.956001 171.080002 110.530998 203.106995 1578.057007 215.106995 155.264008 222.022995 62.144001 227.143997 84.085999 229.121994 49.009998 267.173004 110.177002 285.184998 119.149002 END IONS BEGIN IONS SCANS=2956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2959 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2960 PEPMASS=332.12701 CHARGE=1 COLLISION_ENERGY=0.0 69.07 27.511 70.065002 8.666 72.081001 36.000999 84.044998 19.278 86.097 224.658005 101.042 40.432999 139.074997 88.730003 140.070007 32.383999 172.042999 811.627991 198.059006 23.240999 199.179993 28.25 201.087006 13.905 215.085007 74.801003 244.063995 138.352997 261.089996 415.040985 END IONS BEGIN IONS SCANS=2961 PEPMASS=332.13501 CHARGE=1 COLLISION_ENERGY=0.0 57.034 49.634998 70.066002 165.744003 75.043999 86.028 84.081001 151.302994 86.097 34.119999 149.022995 522.04303 156.761002 31.356001 177.089996 80.203003 205.085999 120.657997 220.246002 109.544998 223.059998 179.072998 233.080994 96.968002 251.091995 159.632996 269.104004 62.313 END IONS BEGIN IONS SCANS=2962 PEPMASS=332.19101 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 628.39502 74.060997 282.220001 84.047997 455.131012 86.097 3983.073975 102.055 532.466003 132.102005 450.279999 155.080994 414.019989 173.123001 3042.495117 187.143997 435.812988 197.128006 142.296005 201.100998 694.992004 215.138 402.351013 218.738998 88.137001 278.45401 1.649 297.096008 11.917 END IONS BEGIN IONS SCANS=2963 PEPMASS=332.185 CHARGE=1 COLLISION_ENERGY=0.0 51.700001 86.305 53.768002 75.015999 57.070999 71.842003 67.707001 60.337002 80.622002 58.310001 82.188004 63.93 211.018005 65.281998 222.197998 190.479996 225.093002 95.593002 232.169006 391.015015 270.184998 315.429993 276.161011 358.234985 END IONS BEGIN IONS SCANS=2964 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2966 PEPMASS=332.22501 CHARGE=1 COLLISION_ENERGY=0.0 55.055 72.125 83.085999 75.127998 87.044998 118.302002 95.050003 91.352997 107.084 304.799988 134.095993 106.120003 135.080994 435.384003 151.074997 28.981001 162.100006 355.359009 212.106995 144.016006 226.121994 766.02002 227.130005 793.630981 228.138 1304.213013 240.138 500.450012 282.184998 1931.442017 296.200989 3149.63501 297.209015 410.014008 END IONS BEGIN IONS SCANS=2967 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2968 PEPMASS=332.24301 CHARGE=1 COLLISION_ENERGY=0.0 55.055 116.400002 57.070999 515.61499 69.070999 211.110992 83.085999 588.049011 85.065002 629.562988 149.132004 265.151001 162.667999 9.565 167.143005 212.604996 185.151993 43.911999 219.647003 29.156 220.690002 19.806 225.039001 31.190001 245.535995 7.717 251.201004 31.065001 303.190002 30.240999 END IONS BEGIN IONS SCANS=2969 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2970 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2972 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2973 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2974 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2975 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2976 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2978 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2979 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2980 PEPMASS=332.33099 CHARGE=1 COLLISION_ENERGY=0.0 51.060001 32.034 52.126999 18.629999 53.752998 13.664 58.055 1850.573975 59.858002 31.594 91.055 4493.208008 119.085999 87.169998 156.682007 10.703 200.145004 11.015 205.242996 10.736 223.195999 10.595 223.949997 12.256 225.085999 66.790001 240.268997 1102.182983 291.790985 5.696 END IONS BEGIN IONS SCANS=2981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2983 PEPMASS=333.05399 CHARGE=1 COLLISION_ENERGY=0.0 50.119999 6.517 51.630001 8.47 58.985001 8.953 69.970001 6.83 105.033997 8.504 121.099998 9.29 173.097 10.88 219.417007 29.386 219.828003 42.355999 227.117996 265.613007 230.026993 2188.316895 255.112 141.167007 272.11499 207.451996 END IONS BEGIN IONS SCANS=2984 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2985 PEPMASS=333.155 CHARGE=1 COLLISION_ENERGY=0.0 57.034 51.213001 86.097 20.804001 103.039001 255.287003 107.085999 430.569 109.100998 724.302979 125.096001 1095.036987 147.117004 204.792999 165.126999 335.264008 183.139008 73.081001 197.169006 43.176998 218.824997 32.832001 219.233994 34.674 273.122986 43.875999 275.109985 508.739014 299.295013 9.577 END IONS BEGIN IONS SCANS=2986 PEPMASS=333.16101 CHARGE=1 COLLISION_ENERGY=0.0 69.051003 860.299988 81.07 1036.238037 93.07 1236.18396 95.073997 1046.599976 107.085999 1340.944946 119.085999 1479.803955 157.100998 2090.269043 159.113998 1314.323975 171.117004 1455.109009 213.125 1746.277954 227.130997 2277.519043 241.141998 2572.695068 269.145996 3907.279053 273.14801 354.44101 287.156006 4663.52002 297.148987 138.470001 END IONS BEGIN IONS SCANS=2987 PEPMASS=333.13501 CHARGE=1 COLLISION_ENERGY=0.0 50.939999 66.941002 69.058998 295.718994 79.055 145.973999 91.055 293.531006 105.07 337.971008 119.085999 608.81897 133.100998 303.15799 143.085999 138.072006 161.095993 351.958008 179.106003 74.143997 187.108994 47.619999 205.093994 31.098 221.255997 71.285004 255.113007 40.835999 269.136993 61.905998 END IONS BEGIN IONS SCANS=2988 PEPMASS=333.14499 CHARGE=1 COLLISION_ENERGY=0.0 54.544998 79.653999 56.769001 53.442001 68.834999 100.232002 70.066002 245.350006 84.059998 260.445007 86.097 258.563995 120.081001 148.979004 145.815002 20.806999 150.977005 43.751999 220.610992 160.229996 221.580002 43.470001 225.020004 130.634003 241.097 718.734009 242.104996 853.236023 273.122009 544.879028 292.755005 21.278 END IONS BEGIN IONS SCANS=2989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2990 PEPMASS=333.14499 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 101.289001 86.097 31.250999 86.302002 19.780001 100.306999 18.186001 104.362999 18.174999 106.412003 18.778999 166.776001 19.594 213.102005 69.910004 221.235992 162.733002 227.119003 34.509998 255.112 215.807999 273.121002 1027.786011 274.106995 194.070999 END IONS BEGIN IONS SCANS=2991 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2992 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2993 PEPMASS=333.16699 CHARGE=1 COLLISION_ENERGY=0.0 79.081001 61.451 81.331001 61.869999 91.055 239.703995 109.100998 76.456001 121.044998 137.770996 187.451996 65.877998 191.143005 588.132996 203.104996 208.251007 204.253998 63.896 225.089005 237.488998 END IONS BEGIN IONS SCANS=2994 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2995 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2998 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2999 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3000 PEPMASS=333.20499 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 143.093002 91.054001 159.764999 95.049004 522.835999 99.043999 360.084015 109.100998 312.519012 111.043999 473.602997 163.089005 328.408997 181.085999 585.401978 191.134003 215.110001 209.078995 70.435997 217.158997 257.403015 219.431 102.556 225.031006 59.794998 267.436005 35.893002 284.026001 36.202 288.437012 34.073002 END IONS BEGIN IONS SCANS=3001 PEPMASS=333.849 CHARGE=1 COLLISION_ENERGY=0.0 55.055 46.752998 95.085999 241.690002 107.085999 198.218002 119.085999 204.789993 121.101997 190.824005 123.080002 257.221985 147.115997 172.509003 219.582001 164.589005 225.054993 92.588997 251.141998 47.695 END IONS BEGIN IONS SCANS=3002 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3003 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3004 PEPMASS=333.20599 CHARGE=1 COLLISION_ENERGY=0.0 69.07 70.574997 81.07 614.335022 107.085999 1201.733032 121.100998 931.640991 133.100998 701.888977 149.095993 678.315979 161.095993 695.864014 173.132004 487.85199 213.128006 255.733002 225.089996 232.457001 259.134003 119.610001 279.174988 22.764 297.184998 5.472 303.194 8.396 END IONS BEGIN IONS SCANS=3005 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3006 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3008 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3009 PEPMASS=333.20499 CHARGE=1 COLLISION_ENERGY=0.0 54.945 97.350998 56.689999 33.113998 69.057999 154.932007 109.100998 630.861023 119.085999 296.033997 135.080002 252.828003 139.039001 350.100006 163.074997 320.533997 191.139008 925.29303 209.080994 197.714996 219.903 33.512001 225.059006 147.292007 232.878998 31.040001 300.609985 23.978001 END IONS BEGIN IONS SCANS=3010 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3011 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3012 PEPMASS=333.20499 CHARGE=1 COLLISION_ENERGY=0.0 50.227001 92.074997 51.303001 27.275999 93.07 217.188004 95.085999 200.888 107.085999 252.516998 109.084999 345.381012 121.100998 343.545013 159.117004 230.957993 165.884995 52.473 220.287003 80.455002 221.242004 102.529999 251.179001 162.220001 269.173004 180.686996 287.178009 168.158997 END IONS BEGIN IONS SCANS=3013 PEPMASS=334.92999 CHARGE=1 COLLISION_ENERGY=0.0 81.07 867.690002 93.07 610.594971 95.085999 767.73999 107.085999 1355.473999 119.085999 766.846008 121.098 1077.151001 159.112 477.190002 173.119003 687.872009 219.229004 971.533997 220.565994 849.093994 229.136993 312.812988 243.190002 924.828979 271.171997 1632.857056 289.18399 910.143005 299.173004 219.574997 END IONS BEGIN IONS SCANS=3014 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3015 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3016 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3017 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3018 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3019 PEPMASS=334.918 CHARGE=1 COLLISION_ENERGY=0.0 67.055 399.498993 69.07 318.713013 81.07 342.803986 105.07 697.578003 109.100998 4731.939941 127.112 388.290985 137.095993 357.722992 175.147995 154.557007 207.136993 43.519001 220.279999 38.248001 221.625 22.117001 225.102005 37.653999 281.190002 7.569 297.14801 11.557 299.200989 12.961 END IONS BEGIN IONS SCANS=3020 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3021 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3022 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3023 PEPMASS=335.31601 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 4214.657227 59.049999 133.192993 71.085999 3476.293945 85.101997 2324.778076 89.059998 14560.751953 133.087006 1788.447998 151.095993 3820.930908 177.112 40.068001 195.121994 24.191 219.658005 60.980999 220.319 17.773001 220.634995 11.136 225.097 591.796997 290.64801 0.105 297.451996 0.141 END IONS BEGIN IONS SCANS=3024 PEPMASS=334.086 CHARGE=1 COLLISION_ENERGY=0.0 53.603001 31.603001 76.040001 24.525 86.005997 174.018005 114.000999 163.479004 130.065002 118.249001 143.028 182.492996 145.076004 45.98 171.022003 360.39801 189.033005 584.364014 217.026993 79.138 225.128998 39.632 232.059998 23.950001 257.088989 20.08 274.071014 59.521 284.195007 10.128 END IONS BEGIN IONS SCANS=3025 PEPMASS=334.733 CHARGE=1 COLLISION_ENERGY=0.0 58.099998 68.987 70.066002 124.524002 74.060997 355.812012 84.044998 769.189026 86.097 554.26001 130.069 1316.258057 132.102005 153.332993 175.106995 477.919006 186.022003 194.798004 190.085999 193.994003 217.134003 954.223999 231.042999 255.181 243.042999 169.878006 272.160004 60.023998 289.049988 18.570999 302.122009 14.29 308.092987 10.007 317.136993 144.106003 411.798004 5.888 460.897003 5.835 465.51001 6.668 507.386993 5.676 END IONS BEGIN IONS SCANS=3026 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3027 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3028 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3029 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3030 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3031 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3032 PEPMASS=334.23801 CHARGE=1 COLLISION_ENERGY=0.0 50.284 29.52 57.001999 488.209991 69.07 241.647003 79.055 219.759003 81.07 2015.422974 109.101997 198.205002 121.100998 115.917 139.112 267.763 178.123001 3601.086914 188.143005 74.237999 190.158997 383.740997 206.153 327.880005 225.087997 247.464005 261.171997 75.102997 301.872986 12.926 303.199005 48.696999 304.225006 39.659 313.68399 15.184 316.22699 9.821 END IONS BEGIN IONS SCANS=3033 PEPMASS=334.23801 CHARGE=1 COLLISION_ENERGY=0.0 51.223 48.013 55.055 176.354004 69.07 117.625 73.065002 59.896 95.085999 96.476997 107.085999 152.294998 135.367004 36.77 136.112 114.158997 160.112 99.121002 167.705002 33.143002 225.089005 161.856995 228.139008 117.615997 229.145996 111.728996 230.154007 323.085999 246.149002 183.473007 248.164993 271.122986 298.21701 429.058014 299.222992 99.129997 314.252014 41.397999 END IONS BEGIN IONS SCANS=3034 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3035 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3036 PEPMASS=334.298 CHARGE=1 COLLISION_ENERGY=0.0 52.825001 50.568001 81.07 662.005005 91.064003 257.408997 93.07 189.145004 107.085999 295.937012 137.095993 1632.760986 155.106995 231.632996 164.143997 414.053986 190.158997 1930.659058 218.154007 265.665985 220.417007 131.647003 223.559006 34.724998 225.085999 159.154999 248.164001 181.242996 298.213989 28.912001 303.200989 72.953003 304.22699 390.773987 316.22699 1362.253052 END IONS BEGIN IONS SCANS=3037 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3038 PEPMASS=335.14899 CHARGE=1 COLLISION_ENERGY=0.0 69.039001 710.679993 83.050003 929.901978 109.067001 1299.383057 119.085999 1075.990967 157.100998 1710.368042 173.095993 1467.296997 201.108002 1438.613037 215.112 1897.604004 229.121002 2857.815918 243.132004 2871.993896 271.13501 3911.783936 289.139008 3145.509033 299.134003 535.021973 END IONS BEGIN IONS SCANS=3039 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3040 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3041 PEPMASS=335.16101 CHARGE=1 COLLISION_ENERGY=0.0 52.467999 21.989 59.741001 14.899 61.023998 15.932 70.066002 61.230999 83.371002 16.315001 86.096001 15.86 120.081001 87.265999 130.050003 14.615 145.059998 16.27 149.132004 13.983 187.149002 45.398998 220.412994 43.394001 229.134003 57.860001 230.117996 83.083 257.128998 552.26001 275.138 1725.218994 END IONS BEGIN IONS SCANS=3042 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3043 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3044 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3045 PEPMASS=335.16199 CHARGE=1 COLLISION_ENERGY=0.0 54.062 12.761 95.070999 37.518002 121.065002 13.66 130.065002 46.539001 138.091995 61.362999 144.080994 22.181 179.117996 73.932999 207.113007 325.083008 208.121002 81.948997 225.115005 50.798 229.132996 218.108002 257.128998 1684.560059 285.122986 183.031006 END IONS BEGIN IONS SCANS=3046 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3047 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3048 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3049 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3050 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3051 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3052 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3053 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3054 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3055 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3056 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3057 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3058 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3059 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3060 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3061 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3062 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3063 PEPMASS=336.23401 CHARGE=1 COLLISION_ENERGY=0.0 69.07 4308.472168 81.07 5150.668945 83.085999 3171.045898 95.084999 5868.246094 97.101997 1513.629028 109.100998 3297.677979 205.195007 4.78 218.294998 170.326996 221.005005 11.532 222.098007 3.341 225.091995 453.438995 293.591003 0.274 301.289001 800.164978 303.196014 342.296997 314.213013 0.245 END IONS BEGIN IONS SCANS=3064 PEPMASS=335.21899 CHARGE=1 COLLISION_ENERGY=0.0 50.821999 75.146004 52.838001 72.875999 57.439999 64.754997 86.891998 67.049004 91.054001 205.231003 105.07 461.983002 143.085007 221.330994 155.085007 346.196014 164.759995 49.241001 166.070999 78.440002 205.638 85.605003 END IONS BEGIN IONS SCANS=3065 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3066 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3067 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3068 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3069 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3070 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3071 PEPMASS=335.22 CHARGE=1 COLLISION_ENERGY=0.0 55.134998 50.374001 69.07 35.507999 82.120003 40.702 83.085999 36.195 109.101997 124.357002 126.091003 312.0 138.091003 442.083008 141.436996 35.167999 185.153 239.617004 193.158005 251.011993 220.195999 123.537003 225.052002 54.575001 243.136993 35.173 258.618011 32.473 303.199005 50.630001 END IONS BEGIN IONS SCANS=3072 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3073 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3074 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3075 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3076 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3077 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3078 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3079 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3080 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3081 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3082 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3083 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3084 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3085 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3086 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3087 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3088 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3089 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3090 PEPMASS=335.22198 CHARGE=2 COLLISION_ENERGY=0.0 58.042 85.442001 73.028999 333.940002 80.055 356.542999 89.059998 2027.267944 102.068001 315.48999 133.085999 971.880981 146.093994 71.529999 155.098999 89.827003 164.104004 15.975 177.112 277.850006 221.138 44.908001 222.289993 11.335 239.149002 14.076 271.132996 23.129 283.174988 35.116001 289.144012 15.165 303.203003 7.932 317.144989 41.73 371.229004 3.914 415.252991 11.888 459.278992 7.034 481.118988 1.081 END IONS BEGIN IONS SCANS=3091 PEPMASS=335.241 CHARGE=1 COLLISION_ENERGY=0.0 51.021 40.518002 55.557999 33.382999 67.055 38.792999 81.07 159.451996 95.085999 112.277 109.100998 130.888 137.095993 198.639999 138.098999 176.888 179.205994 37.745998 190.158997 152.259003 191.162003 297.28299 222.300003 54.108002 225.039001 34.437 243.210007 112.321999 289.216003 127.050003 305.230011 36.606998 313.423004 35.313999 END IONS BEGIN IONS SCANS=3092 PEPMASS=336.14999 CHARGE=1 COLLISION_ENERGY=0.0 63.419998 21.43 66.542999 21.386999 69.033997 2177.212891 74.786003 23.549999 87.044998 140.449997 129.054993 145.306 136.076004 50.823002 138.091003 1007.494019 155.070007 193.826996 164.070007 1215.94104 208.097 709.133972 218.597 32.629002 224.587006 14.947 225.082993 32.942001 276.122986 66.273003 END IONS BEGIN IONS SCANS=3093 PEPMASS=336.15601 CHARGE=1 COLLISION_ENERGY=0.0 51.764 9.288 58.466 6.569 70.066002 772.919006 86.097 63.368999 120.081001 66.075996 127.086998 137.563004 136.076004 213.707993 155.080994 57.999001 173.091995 472.649994 193.097 8.679 219.033997 92.364998 221.809998 30.299999 END IONS BEGIN IONS SCANS=3094 PEPMASS=336.17001 CHARGE=1 COLLISION_ENERGY=0.0 63.007 316.519012 81.07 427.593994 82.073997 239.307007 107.032997 569.359985 120.088997 54.426998 136.061996 212.940002 148.102005 436.01001 195.050995 220.912003 204.125 251.014999 219.382996 34.529999 220.162994 79.485001 END IONS BEGIN IONS SCANS=3095 PEPMASS=336.19199 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 62.105999 74.060997 42.869999 75.056 242.848007 84.044998 13.483 86.097 612.580017 120.081001 465.115997 143.117996 1109.206055 153.854004 10.475 166.085999 230.574997 171.113007 55.881001 219.796005 24.273001 225.100006 51.381001 246.438004 15.246 END IONS BEGIN IONS SCANS=3096 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3097 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3098 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3099 PEPMASS=336.216 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 30.843 105.07 326.914001 107.085999 271.766998 119.085999 150.233002 124.112 169.916 142.121994 278.037994 149.095993 89.012001 223.182999 37.113998 224.257004 35.368 262.216003 195.487 272.196014 373.69101 END IONS BEGIN IONS SCANS=3100 PEPMASS=336.21701 CHARGE=1 COLLISION_ENERGY=0.0 51.196999 54.532001 58.233002 35.09 62.914001 46.497002 70.066002 398.931 84.07 548.765991 107.084999 121.738998 124.095001 505.738007 147.244003 37.841999 147.554001 33.032001 205.050003 200.014999 206.052994 315.528015 219.106995 80.218002 220.128998 87.627998 220.768005 368.895996 272.188995 746.638977 290.210999 819.174011 END IONS BEGIN IONS SCANS=3101 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3102 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3103 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3104 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3105 PEPMASS=336.27399 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 241.766006 59.049999 60.094002 87.044998 289.487 89.059998 60.888 103.055 835.315979 107.070999 63.063999 119.07 250.177994 147.065002 88.650002 165.074997 57.466999 189.184006 8.917 211.082001 8.411 217.195007 7.828 222.274002 17.358999 222.772003 10.574 END IONS BEGIN IONS SCANS=3106 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3107 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3108 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3109 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3110 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3111 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3112 PEPMASS=337.08701 CHARGE=1 COLLISION_ENERGY=0.0 51.279999 17.768 63.734001 15.347 67.139 16.291 91.055 203.798004 103.055 173.535004 119.049004 31.587 147.061005 108.194 165.927002 17.790001 191.050003 1151.281006 219.261002 115.919998 219.669998 64.529999 END IONS BEGIN IONS SCANS=3113 PEPMASS=337.138 CHARGE=1 COLLISION_ENERGY=0.0 69.036003 581.526978 83.050003 913.278992 95.065002 1043.274048 107.085999 950.314026 145.098999 971.921997 157.100998 1183.276001 159.095001 1530.03894 173.100006 1256.749023 203.104004 1220.041992 227.108994 1849.234009 231.113007 1917.75 245.126007 2423.248047 273.122986 3543.447998 291.132996 2086.63208 301.132996 900.905029 END IONS BEGIN IONS SCANS=3114 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3115 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3116 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3117 PEPMASS=337.155 CHARGE=1 COLLISION_ENERGY=0.0 52.799 36.362999 59.049999 36.416 69.033997 87.442001 105.07 91.885002 107.085999 335.915985 119.085999 189.022003 121.100998 121.450996 135.080994 288.833008 145.100998 237.423004 171.117004 318.807007 185.121002 298.214996 219.044998 297.035004 231.128006 366.864014 245.145996 410.238007 255.138 189.994995 273.140991 600.64801 291.158997 170.360992 END IONS BEGIN IONS SCANS=3118 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3119 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3120 PEPMASS=337.13901 CHARGE=1 COLLISION_ENERGY=0.0 65.050003 39.895 70.091003 304.871002 84.081001 257.419006 120.081001 44.297001 122.070999 529.447021 123.080002 61.167 131.085007 63.006001 185.095993 168.748993 187.074997 160.485001 199.074997 164.608002 203.070007 238.871994 218.893997 135.479004 273.105988 268.252014 END IONS BEGIN IONS SCANS=3121 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3122 PEPMASS=337.603 CHARGE=1 COLLISION_ENERGY=0.0 54.665001 45.502998 62.806999 42.942001 70.066002 630.828003 84.075996 647.552002 110.069 271.300995 120.081001 130.723007 122.070999 617.341003 173.078003 104.886002 199.112 39.299 221.130005 84.217003 223.664001 49.734001 275.121002 324.372986 279.093994 45.395 291.110992 262.979004 END IONS BEGIN IONS SCANS=3123 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3124 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3125 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3126 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3127 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3128 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3129 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3130 PEPMASS=337.17599 CHARGE=1 COLLISION_ENERGY=0.0 51.02 8.865 53.203999 3.879 65.997002 6.302 69.070999 10.67 70.066002 8.139 86.097 646.120972 123.043999 104.176003 128.106995 844.447998 136.076004 537.166016 156.102005 13.847 165.054993 398.05899 182.080994 331.968994 218.602005 19.948999 220.332001 31.223 245.119003 5.972 273.147003 5.06 END IONS BEGIN IONS SCANS=3131 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3132 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3133 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3134 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3135 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3136 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS 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69.070999 294.053009 81.07 361.506012 95.085999 518.036987 109.100998 2277.743896 121.100998 299.920013 127.112 247.794998 137.095993 308.753998 175.147995 84.279999 207.117996 158.630997 219.753998 64.164001 224.647003 20.737 225.063995 238.834 286.371002 20.879999 301.216003 126.925003 303.201996 20.851 303.73999 20.993 304.378998 19.524 END IONS BEGIN IONS SCANS=3160 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3161 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3162 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3163 PEPMASS=337.237 CHARGE=1 COLLISION_ENERGY=0.0 55.055 1079.140991 81.07 758.120972 83.085999 1510.583008 95.085999 786.250977 99.043999 504.135986 109.098 662.578979 121.100998 420.188995 151.076004 76.57 178.005005 27.594999 187.809998 28.629999 218.115997 146.376999 221.044006 99.906998 225.074997 203.319 271.514008 20.844999 END IONS BEGIN IONS SCANS=3164 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END 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242.339005 67.042 76.633003 68.050003 21.66 123.079002 55.498001 124.086998 15.578 125.016998 187.837006 126.025002 222.975998 127.032997 517.322021 185.098007 60.563 186.106003 27.118 218.834 30.688 219.695007 30.450001 225.078003 12.04 235.052994 996.627014 293.148987 22.52 294.127014 382.102997 END IONS BEGIN IONS SCANS=3171 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3172 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3173 PEPMASS=338.19601 CHARGE=1 COLLISION_ENERGY=0.0 51.004002 21.709 52.139999 14.698 69.033997 112.879997 73.028999 39.683998 81.033997 61.867001 99.043999 181.951996 117.055 92.629997 135.279999 15.227 143.153 16.193001 203.132004 35.577999 204.138 1389.915039 216.138 679.804016 225.085007 90.014 246.149002 54.319 266.153992 15.816 303.200012 17.944 319.875 18.172001 END IONS BEGIN IONS SCANS=3174 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3175 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS 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187.100006 2105.551025 215.104996 1739.796021 229.110001 3003.429932 247.110001 1657.126953 257.112 2360.189941 275.117004 3889.208008 293.127991 1207.906006 303.125 1266.166992 END IONS BEGIN IONS SCANS=3183 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3184 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3185 PEPMASS=339.138 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 168.524994 61.011002 161.690002 98.059998 179.298004 104.053001 561.416016 120.081001 1067.390991 146.063004 323.052002 149.059998 11.761 166.085999 442.360992 174.057999 11.489 210.893997 9.562 230.889008 6.137 231.138 6.274 275.127991 6.017 END IONS BEGIN IONS SCANS=3186 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3187 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3188 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3189 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3190 PEPMASS=339.15799 CHARGE=1 COLLISION_ENERGY=0.0 51.727001 14.28 55.055 45.700001 70.066002 81.214996 73.028999 158.768005 84.081001 114.853996 112.099998 309.134003 131.117996 65.698997 145.085999 259.925995 192.056 79.211998 218.065994 43.102001 221.095001 735.892029 225.001007 32.484001 226.080002 33.299 239.104996 884.200012 286.069 11.129 293.113007 8.999 303.213013 7.9 END IONS BEGIN IONS SCANS=3191 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3192 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3193 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3194 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3195 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3196 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3197 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3198 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3199 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3200 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3201 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3202 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3203 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3204 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3205 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3206 PEPMASS=341.69199 CHARGE=2 COLLISION_ENERGY=0.0 51.132 83.885002 70.066002 874.724976 84.051003 1047.208008 86.097 973.314026 100.112 280.372009 116.070999 1566.540039 130.050003 390.497986 146.117996 78.956001 221.673996 52.167 225.085007 212.985001 229.154999 370.507996 231.042999 306.425995 247.110992 57.472 286.011993 4.179 306.101013 3.728 307.117004 4.259 308.09201 20.572001 324.106995 4.133 END IONS BEGIN IONS SCANS=3207 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3208 PEPMASS=340.14099 CHARGE=2 COLLISION_ENERGY=0.0 70.028999 142.177994 70.453003 21.006001 74.975998 22.469999 84.081001 582.034973 88.040001 308.407013 129.102005 419.760986 137.679993 24.118999 155.330002 15.492 209.091995 79.292 218.979004 78.222 221.863007 49.561001 227.117996 100.264 255.112 247.705002 269.128998 145.923996 287.139008 154.755997 310.130005 134.598007 322.132996 68.669998 362.240997 16.198 366.778992 27.864 390.153015 32.769001 422.63501 26.540001 436.64801 18.708 501.625 20.254 563.991028 16.483 END IONS BEGIN IONS SCANS=3209 PEPMASS=340.20901 CHARGE=2 COLLISION_ENERGY=0.0 58.042 186.923004 73.028999 687.518982 80.055 477.723999 89.059998 2081.062988 102.068001 344.674988 124.081001 139.998001 133.085999 700.276978 155.098007 16.677999 177.112 120.242996 218.906998 19.344999 221.136993 8.323 225.080002 18.566 239.147995 11.863 259.134003 7.561 277.144989 7.255 305.136993 9.055 323.148987 7.231 356.757996 5.216 379.911011 1.399 483.699005 4.734 557.997986 1.47 END IONS BEGIN IONS SCANS=3210 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3211 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3212 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3213 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3214 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3215 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3216 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3217 PEPMASS=340.259 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 86.747002 70.066002 9.872 96.081001 308.552002 97.065002 23.295 113.108002 158.093994 114.092003 388.791992 159.080994 4.266 173.095993 4.668 209.164001 616.143982 219.725006 17.604 226.190994 81.146004 227.175003 257.921997 228.158997 27.316999 END IONS BEGIN IONS SCANS=3218 PEPMASS=340.26901 CHARGE=1 COLLISION_ENERGY=0.0 54.014 29.139999 57.07 63.32 69.07 109.347 85.101997 584.929016 89.059998 1302.006958 90.055 56.078999 129.126999 52.938 133.085999 422.816986 148.567001 16.518 173.153 67.536003 220.621002 53.398998 222.242004 49.868 223.427994 38.948002 246.669006 21.302999 247.007004 19.341999 273.322998 20.940001 END IONS BEGIN IONS SCANS=3219 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3220 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3221 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3222 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3223 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3224 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3225 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3226 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3227 PEPMASS=340.672 CHARGE=2 COLLISION_ENERGY=0.0 60.056 39.855 70.066002 138.832993 73.046997 85.332001 86.097 923.119995 91.057999 237.787994 132.102005 264.110992 136.076004 120.443001 143.117996 86.526001 183.123993 66.678001 189.123001 35.557999 213.087997 36.112 227.113998 53.894001 255.108002 71.272003 272.13501 141.914993 285.009003 46.818001 292.794006 5.106 293.162994 5.432 303.181 7.135 356.208008 6.637 359.028015 136.554993 407.203003 42.098 421.987 5.679 427.220001 6.243 435.200012 50.299999 464.223999 29.715 492.218994 87.306999 521.244019 91.627998 549.241028 59.460999 574.752014 6.661 END IONS BEGIN IONS SCANS=3228 PEPMASS=341.039 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 729.234985 73.046997 39355.90625 75.027 668.270996 91.057999 111315.929688 93.037003 1881.464966 114.073997 3878.934082 219.617996 91.416 222.334 0.934 225.050995 1551.722046 268.977997 8278.893555 270.993011 820.642029 285.009003 22276.884766 303.02301 1844.186035 303.199005 0.027 END IONS BEGIN IONS SCANS=3229 PEPMASS=341.138 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 284.402008 73.046997 1028.891968 87.044998 416.90799 89.059998 1208.368042 91.057999 3020.243896 103.039001 995.909973 147.080002 240.042999 161.091003 289.44101 175.076004 369.204987 189.091003 729.034973 217.085999 445.519989 231.098999 814.382996 259.095001 846.130005 277.105988 776.620972 285.009003 366.151001 295.113007 155.570999 305.10199 393.632996 323.127014 510.304993 END IONS BEGIN IONS SCANS=3230 PEPMASS=341.10199 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 79.037003 73.046997 156.417999 75.027 155.718994 91.057999 401.381012 105.037003 95.373001 117.037003 422.867004 131.085999 89.362999 145.100998 63.84 173.095993 21.322001 191.106995 91.387001 202.789001 18.201 209.117004 92.962997 218.542999 86.501999 259.100006 19.377001 277.106995 19.541 285.01001 66.839996 303.196014 45.415001 359.026001 56.833 END IONS BEGIN IONS SCANS=3231 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3232 PEPMASS=341.12 CHARGE=1 COLLISION_ENERGY=0.0 51.230999 20.391001 52.116001 15.055 69.07 18.26 73.046997 162.483994 91.057999 415.536987 99.962997 15.643 119.085999 14.524 155.871002 14.155 169.046997 263.765991 195.063004 573.690979 219.158997 30.604 220.0 170.350006 255.084 635.838013 281.098999 386.041992 285.01001 45.750999 303.187988 56.005001 END IONS BEGIN IONS SCANS=3233 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3234 PEPMASS=341.15302 CHARGE=1 COLLISION_ENERGY=0.0 53.846001 11.034 73.046997 71.932999 79.055 17.094999 91.056999 401.404999 103.054001 76.195999 105.068001 2807.262939 121.065002 62.247002 141.067993 5.771 204.093002 44.653999 217.100998 529.307007 218.072006 341.917999 219.098007 432.342987 232.087997 159.117996 245.095993 945.166016 281.131989 184.996994 295.14801 222.675995 305.132996 219.975998 308.118988 25.43 323.143005 376.213989 END IONS BEGIN IONS SCANS=3235 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3236 PEPMASS=343.97601 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 258.519989 87.044998 414.848999 89.059998 5550.121094 91.057999 481.804993 103.039001 1221.764038 107.084 509.200989 133.085999 2252.327881 173.132996 181.820999 177.112 442.579987 219.190994 112.612 220.313004 397.648987 228.167007 180.246994 263.102997 300.398987 278.104004 103.924004 281.10199 70.509003 285.01001 46.758999 291.098999 82.779999 309.097992 107.240997 END IONS BEGIN IONS SCANS=3237 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3238 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3239 PEPMASS=341.259 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 148.832993 73.046997 184.850006 85.314003 876.119995 91.057999 876.642029 95.085999 248.552994 105.07 196.475998 173.078003 144.009995 189.164993 22.164 201.653 18.731001 219.557999 830.450989 END IONS BEGIN IONS SCANS=3240 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3241 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3242 PEPMASS=341.23199 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 97.294998 73.046997 76.057999 91.057999 200.695999 93.07 20.233999 109.065002 33.722 121.065002 512.44397 147.080002 16.117001 149.095993 866.340027 187.860992 17.594999 220.018005 59.731998 222.069 50.273998 230.710999 15.715 258.742004 18.243 END IONS BEGIN IONS SCANS=3243 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3244 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3245 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3246 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3247 PEPMASS=342.14499 CHARGE=1 COLLISION_ENERGY=0.0 69.07 1840.689941 81.07 3421.38501 91.057999 2832.624023 95.085999 3318.387939 109.100998 2471.669922 121.098 1598.286011 201.164001 315.984009 220.324997 183.638 225.089996 596.557007 240.231995 145.945007 285.01001 78.059998 287.234985 29.819 303.196014 154.608994 305.247009 87.926003 308.292999 2.855 END IONS BEGIN IONS SCANS=3248 PEPMASS=341.26599 CHARGE=1 COLLISION_ENERGY=0.0 81.07 157.994003 85.075996 218.384995 86.060997 874.426025 91.057999 473.710999 103.086998 316.209991 109.100998 132.119995 147.080994 20.399 204.095001 28.957001 210.057007 27.514 219.449005 312.618011 219.628006 89.189003 231.621002 32.088001 282.278992 117.670998 END IONS BEGIN IONS SCANS=3249 PEPMASS=341.65601 CHARGE=2 COLLISION_ENERGY=0.0 49.999001 17.983 52.868999 11.0 70.067001 1999.192017 72.082001 75.741997 86.097 1471.656982 91.057999 131.606995 147.115005 7.989 151.802994 7.684 177.102005 328.359009 185.074005 330.665009 218.520004 38.421001 220.537994 111.140999 262.112 125.866997 276.108002 172.895996 285.114014 296.740997 303.196991 42.181999 316.07901 73.625999 357.105988 89.165001 360.03299 10.198 385.100006 63.213001 403.109985 262.045013 434.768005 8.991 531.403992 8.217 END IONS BEGIN IONS SCANS=3250 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3251 PEPMASS=342.117 CHARGE=1 COLLISION_ENERGY=0.0 60.162998 52.132 70.066002 332.945007 73.046997 288.928009 74.097 39.923 84.075996 405.835999 91.057999 436.437012 137.059006 42.82 145.100998 33.316002 167.233002 39.446999 200.139999 38.398998 225.003006 41.452 225.761002 48.375 234.112 127.747002 250.108994 45.222 260.093994 46.445999 278.109985 394.460999 306.096985 237.242004 END IONS BEGIN IONS SCANS=3252 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3253 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3254 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3255 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3256 PEPMASS=342.15399 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 287.966003 71.050003 455.390015 85.028999 2487.737061 101.059998 283.472992 123.043999 262.433014 136.076004 590.84198 165.054001 771.005981 182.080994 368.859985 190.106003 33.412998 207.065002 33.458 224.091003 23.429001 225.046997 47.071999 253.046005 14.356 278.139008 13.618 296.109009 56.060001 303.824005 8.009 307.292999 7.598 314.171997 24.441999 END IONS BEGIN IONS SCANS=3257 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3258 PEPMASS=342.17099 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 64.871002 79.642998 38.172001 83.049004 41.992001 91.057999 246.641998 107.085999 52.355 135.080002 43.597 169.100006 46.105999 201.091003 60.661999 205.121994 71.780998 215.106995 173.126007 222.492996 103.790001 233.117004 182.944 261.112 266.545013 279.122009 193.298996 289.106995 182.729996 END IONS BEGIN IONS SCANS=3259 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3260 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3261 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3262 PEPMASS=343.151 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 1358.395996 72.081001 1264.265991 86.097 6531.819824 91.057999 556.97998 103.039001 203.936996 116.070999 1809.421021 185.164993 782.997009 196.039993 348.268005 199.181 1024.686035 213.082001 830.736023 219.514999 178.384003 221.001007 247.787994 258.076996 137.218994 293.062012 50.375999 303.194 54.368 END IONS BEGIN IONS SCANS=3263 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3264 PEPMASS=342.22699 CHARGE=1 COLLISION_ENERGY=0.0 67.055 170.996002 79.055 476.535004 81.07 321.552002 91.057999 186.664001 93.07 218.826004 135.117004 182.022003 148.375 38.049999 159.117004 238.931 177.128006 57.807999 END IONS BEGIN IONS SCANS=3265 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3266 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3267 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3268 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3269 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3270 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3271 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3272 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3273 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3274 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3275 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3276 PEPMASS=343.13 CHARGE=1 COLLISION_ENERGY=0.0 60.369999 6.282 70.066002 42.351002 85.780998 171.186005 86.097 38.342999 91.057999 26.697001 107.007004 23.709 125.057999 41.896999 131.085007 5.044 150.710999 4.508 196.039993 55.752998 213.065994 1660.072021 221.539001 15.095 223.050995 107.514 241.061996 203.380005 269.057007 471.296997 295.109009 80.283997 END IONS BEGIN IONS SCANS=3277 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3278 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3279 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3280 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3281 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3282 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3283 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3284 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3285 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3286 PEPMASS=343.19699 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 1175.697998 72.081001 202.889999 86.097 412.477997 127.086998 722.840027 129.102005 252.404999 143.117996 44.160999 155.084 449.878998 200.139008 26.386 212.102997 94.535004 218.598999 47.058998 219.294006 40.376999 219.712006 29.761 225.035995 20.511999 286.175995 12.88 303.194 78.469002 306.588989 19.693001 END IONS BEGIN IONS SCANS=3287 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3288 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3289 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3290 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3291 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3292 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3293 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3294 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3295 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3296 PEPMASS=343.29501 CHARGE=1 COLLISION_ENERGY=0.0 57.07 604.028992 58.066002 250.076996 71.085999 415.876007 85.101997 346.247986 95.085999 492.346985 109.100998 383.031006 123.116997 93.988998 165.164001 67.003998 178.949005 1.271 183.173996 786.208984 184.912994 0.283 240.231995 1559.303955 303.196014 0.333 END IONS BEGIN IONS SCANS=3297 PEPMASS=344.112 CHARGE=1 COLLISION_ENERGY=0.0 50.285 22.798 50.688 17.837999 52.826 16.372999 55.019001 47.477001 86.097 112.348 101.024002 20.431 128.106995 45.215 149.431 14.875 157.929001 10.226 161.733994 16.0 219.300995 205.248993 244.097 1122.312012 256.096985 619.585999 258.075989 393.942993 270.112 262.652008 END IONS BEGIN IONS SCANS=3298 PEPMASS=344.133 CHARGE=1 COLLISION_ENERGY=0.0 53.193001 58.334999 58.842999 41.008999 70.066002 714.843018 84.078003 701.632019 86.097 498.964996 87.043999 379.546997 145.102005 27.731001 147.059998 58.171001 163.076996 33.698002 189.091003 115.286003 217.085999 126.428001 219.205994 147.968002 219.819 274.317993 220.654007 234.011002 245.095993 385.312988 263.091003 628.656006 281.10199 411.511993 291.09201 487.079987 END IONS BEGIN IONS SCANS=3299 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3300 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3301 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3302 PEPMASS=344.24301 CHARGE=1 COLLISION_ENERGY=0.0 57.07 261.757996 67.055 80.491997 81.07 444.528992 85.065002 288.343994 95.085999 516.562012 119.085999 200.886002 133.100998 209.973999 161.132004 493.040985 179.143005 389.330994 210.628006 13.407 220.830994 46.34 225.041 19.208 230.113998 11.447 END IONS BEGIN IONS SCANS=3303 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3304 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3305 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3306 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3307 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3308 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3309 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3310 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3311 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3312 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3313 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3314 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3315 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3316 PEPMASS=345.15399 CHARGE=1 COLLISION_ENERGY=0.0 50.124001 4.26 59.002998 2.835 69.033997 1738.218994 79.224998 2.794 87.044998 102.734001 145.102005 1.656 155.070999 115.119003 160.539993 3.465 173.080994 5.912 177.682007 4.167 218.848007 12.216 232.772003 1.983 END IONS BEGIN IONS SCANS=3317 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3318 PEPMASS=345.16901 CHARGE=1 COLLISION_ENERGY=0.0 54.956001 43.894001 69.051003 367.507996 81.07 264.368011 93.07 348.001007 95.091003 436.477997 105.07 266.029999 157.102005 245.837006 161.095993 260.934998 173.102997 272.088989 175.082993 231.292007 225.108002 295.997986 239.134995 297.049988 271.153015 308.31601 281.143005 834.372009 285.14801 357.841003 299.15799 1024.715942 303.201996 22.638 END IONS BEGIN IONS SCANS=3319 PEPMASS=347.13501 CHARGE=1 COLLISION_ENERGY=0.0 69.042999 596.244019 81.07 674.052979 95.077003 589.642029 107.085999 631.780029 119.085999 1068.267944 145.102005 782.822021 157.100998 1003.978027 173.104004 855.554016 199.112 1199.238037 213.123993 905.361023 219.283005 796.638 241.128998 1292.704956 255.145004 1240.551025 283.151001 2511.397949 287.135986 172.748001 301.161987 1539.078979 311.164001 85.186996 END IONS BEGIN IONS SCANS=3320 PEPMASS=345.185 CHARGE=1 COLLISION_ENERGY=0.0 55.419998 28.089001 91.055 187.695007 105.050003 309.752991 129.070007 68.329002 131.085999 892.346008 133.065002 122.329002 147.080994 31.676001 218.998001 138.199005 219.953995 92.075996 223.112 62.34 233.130997 27.424999 237.630005 21.853001 END IONS BEGIN IONS SCANS=3321 PEPMASS=345.189 CHARGE=1 COLLISION_ENERGY=0.0 57.034 15.857 93.07 17.795 95.084999 17.177999 107.085999 37.327999 119.085999 19.712 157.100998 49.202 161.095993 21.323999 183.117004 52.705002 211.110992 56.432999 219.923004 39.874001 221.057007 28.485001 234.067993 33.820999 273.166992 1287.063965 281.153992 99.709 END IONS BEGIN IONS SCANS=3322 PEPMASS=345.20499 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 152.645996 81.070999 18.545 85.528 25.892 95.085999 15.968 142.716995 26.870001 161.097 16.17 171.080002 158.257004 203.106995 1339.047974 215.106995 83.544998 224.153 35.627998 225.048996 57.459999 227.143005 36.576 229.123001 33.395 END IONS BEGIN IONS SCANS=3323 PEPMASS=345.20599 CHARGE=1 COLLISION_ENERGY=0.0 54.089001 56.506001 55.025002 38.445 57.067001 342.131989 69.07 143.806 107.085999 72.588997 121.100998 71.301003 127.039001 1328.694946 137.095993 373.600006 161.132996 148.488007 181.085999 289.213989 191.143005 507.481995 215.106995 66.693001 219.613007 63.174 243.102005 263.104004 257.118011 53.407001 271.170013 540.202026 285.186005 98.253998 300.328003 16.023001 303.196991 19.393999 END IONS BEGIN IONS SCANS=3324 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3325 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3326 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3327 PEPMASS=345.797 CHARGE=1 COLLISION_ENERGY=0.0 54.992001 45.839001 58.066002 53.109001 70.066002 245.085999 72.081001 1439.102051 86.097 1951.828979 87.056 117.765999 132.102005 159.097 152.070999 140.912003 187.108002 265.647003 200.139008 171.507996 201.123993 138.75 215.102997 164.699997 219.070007 173.190002 283.084991 7.428 END IONS BEGIN IONS SCANS=3328 PEPMASS=345.21701 CHARGE=1 COLLISION_ENERGY=0.0 66.379997 51.652 71.209 33.740002 87.166 37.037998 105.063004 36.707001 138.455002 40.009998 173.108002 48.151001 214.158997 42.174 223.210007 53.755001 228.162003 528.02002 229.169998 604.403992 268.748993 43.257999 271.143005 141.464996 272.152008 47.805 END IONS BEGIN IONS SCANS=3329 PEPMASS=345.22699 CHARGE=1 COLLISION_ENERGY=0.0 55.055 152.710999 83.066002 231.917007 101.059998 452.148987 111.043999 426.992004 129.054993 288.696014 147.065002 121.388 163.147995 165.977005 181.158997 117.757004 185.727997 13.311 199.169006 29.103001 END IONS BEGIN IONS SCANS=3330 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3331 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3332 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3333 PEPMASS=345.24899 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 55.280998 72.081001 19.966999 84.056 185.069 96.056 82.112999 114.066002 822.531006 148.112 133.169998 149.115005 92.319 199.112 27.889999 208.143997 174.645996 225.087006 28.431 226.154999 152.638 227.106003 23.579 239.106995 23.398001 271.132996 20.705 299.127991 31.155001 END IONS BEGIN IONS SCANS=3334 PEPMASS=346.12201 CHARGE=1 COLLISION_ENERGY=0.0 53.286999 4.67 57.417 2.853 57.763 2.262 65.197998 3.056 70.066002 1715.088989 111.985001 76.375999 120.081001 8.657 121.599998 3.312 129.996002 212.748993 138.932007 3.127 213.048004 121.679001 218.962997 15.083 219.479996 7.581 225.143005 4.419 231.057999 784.174011 277.063995 20.188999 299.056 3.906 END IONS BEGIN IONS SCANS=3335 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3336 PEPMASS=346.194 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 133.294006 74.097 211.042007 82.422997 30.280001 83.050003 26.190001 114.091003 176.688995 132.406998 27.614 146.059998 267.475006 159.091995 73.518997 188.067993 1089.864014 205.097 75.627998 214.158997 50.058998 221.257996 31.238001 230.154007 278.177002 246.149994 78.222 300.197998 14.397 303.197998 178.263 311.188995 23.485001 END IONS BEGIN IONS SCANS=3337 PEPMASS=346.19699 CHARGE=1 COLLISION_ENERGY=0.0 55.055 50.966 70.066002 31.245001 72.081001 1692.543945 84.044998 40.938999 86.097 8.228 130.050003 40.959999 148.059998 172.589005 171.149002 740.434998 199.143997 135.692001 220.828003 16.164 221.563004 17.164 222.791 14.264 237.996994 6.252 END IONS BEGIN IONS SCANS=3338 PEPMASS=346.20099 CHARGE=1 COLLISION_ENERGY=0.0 58.650002 54.408001 69.033997 1078.426025 70.037003 370.292999 71.282997 33.533001 79.055 43.658001 81.07 114.137001 140.632004 27.268 157.022995 32.868 162.091003 30.636 219.677994 76.585999 225.080002 151.251007 226.145996 90.848999 244.132996 135.658005 272.127014 203.042007 278.153992 37.615002 290.138 272.5 296.165985 27.091 END IONS BEGIN IONS SCANS=3339 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3340 PEPMASS=346.22699 CHARGE=1 COLLISION_ENERGY=0.0 67.055 319.769989 76.040001 1448.578003 81.07 775.281006 95.085999 537.135986 133.076004 278.872986 151.003006 25.316 160.112 171.632004 212.136002 114.552002 217.195007 160.207993 225.089005 107.628998 244.132004 93.931999 254.117004 79.402 272.127991 95.207001 310.183014 645.911011 314.174011 233.477005 END IONS BEGIN IONS SCANS=3341 PEPMASS=346.20099 CHARGE=1 COLLISION_ENERGY=0.0 50.748001 33.749001 52.544998 23.361 63.731998 23.237 69.07 113.588997 91.055 237.149002 93.033997 80.746002 121.028999 34.221001 139.039993 526.765991 178.123001 26.677999 190.158997 1000.254028 214.125 26.292999 225.070999 135.093994 254.244003 22.843 260.127991 132.369995 270.166992 315.828003 END IONS BEGIN IONS SCANS=3342 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3343 PEPMASS=346.20099 CHARGE=1 COLLISION_ENERGY=0.0 53.77 49.709 62.835999 36.921001 79.078003 98.878998 81.070999 338.674011 105.07 113.773003 133.065002 131.994995 160.112 150.951996 162.091995 133.227997 190.085999 460.321991 220.526001 126.044998 226.123001 159.625 228.138 142.733002 272.128998 172.440002 278.154999 41.189999 290.138 145.977005 296.165009 40.275002 END IONS BEGIN IONS SCANS=3344 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3345 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3346 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3347 PEPMASS=346.202 CHARGE=1 COLLISION_ENERGY=0.0 54.688 47.257 72.533997 36.053001 81.07 176.949997 150.091995 37.334999 158.095993 121.309998 192.100998 191.598999 198.128006 225.787994 213.151001 166.0 214.158997 842.825989 225.139008 107.987999 232.169006 176.434998 272.127991 60.252998 290.141998 419.514008 297.373993 39.355999 310.181 156.263 END IONS BEGIN IONS SCANS=3348 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3349 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3350 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3351 PEPMASS=346.258 CHARGE=1 COLLISION_ENERGY=0.0 59.07 37.175999 69.07 120.497002 83.050003 120.897003 95.085999 52.57 97.065002 48.294998 125.059998 1142.281006 139.074997 130.835007 165.091003 36.029999 183.100998 165.235992 199.287994 41.129002 END IONS BEGIN IONS SCANS=3352 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3353 PEPMASS=346.259 CHARGE=1 COLLISION_ENERGY=0.0 57.401001 19.318001 59.049 12.402 69.07 68.023003 81.07 51.243 95.085999 93.926003 99.081001 74.855003 123.081001 69.152 140.106995 290.832001 158.117004 729.736023 176.128006 462.981995 206.673004 13.145 209.238998 15.213 223.807999 27.038 225.115997 13.141 282.156006 13.702 300.165985 21.334 309.983002 12.027 END IONS BEGIN IONS SCANS=3354 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3355 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3356 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3357 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3358 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3359 PEPMASS=346.29501 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 314.057007 67.055 400.352997 81.07 630.609009 95.085999 629.625 109.100998 348.496002 121.100998 466.317993 135.117004 252.324005 158.929993 22.361 218.565994 90.347 220.054001 166.820007 225.078003 34.605999 246.147995 35.805 250.253006 549.843994 268.263 69.422997 292.263 384.631989 303.194 64.661003 310.273987 216.320999 328.006012 37.033001 END IONS BEGIN IONS SCANS=3360 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3361 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3362 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3363 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3364 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3365 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3366 PEPMASS=346.54999 CHARGE=1 COLLISION_ENERGY=0.0 50.743 60.073002 59.060001 188.763 69.059998 194.393005 95.085999 291.406006 107.085999 320.453003 121.096001 235.770996 135.117004 630.953003 153.128006 105.379997 159.080994 37.028999 218.302994 236.007004 221.998001 110.087997 225.091995 45.062 242.112 72.778 END IONS BEGIN IONS SCANS=3367 PEPMASS=346.33099 CHARGE=1 COLLISION_ENERGY=0.0 51.112999 81.914001 57.07 128.972 58.066002 142.395996 74.060997 204.356995 88.075996 383.819 118.085999 119.068001 122.081001 205.578995 138.619995 23.676001 148.785995 23.856001 219.598007 110.490997 225.046997 94.067001 236.490997 36.450001 298.309998 299.143005 END IONS BEGIN IONS SCANS=3368 PEPMASS=347.10699 CHARGE=1 COLLISION_ENERGY=0.0 52.992001 27.115 55.019001 32.804001 55.359001 18.716 86.774002 19.933001 122.057999 77.639 139.084 1494.437988 150.089996 22.806 196.093994 358.264008 217.044006 384.369995 225.112 103.711998 227.106995 19.798 267.131012 30.25 283.13501 22.846001 301.114014 65.185997 303.199005 35.164001 311.10199 27.927 END IONS BEGIN IONS SCANS=3369 PEPMASS=347.12399 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 51.241001 61.011002 158.600006 67.055 63.889999 81.07 168.994003 92.050003 107.646004 99.043999 258.937988 138.054993 442.019989 164.070999 256.494995 166.050003 452.695007 182.080994 422.377014 226.085999 687.008972 241.098007 822.13501 269.09201 219.132004 273.122986 222.998993 283.105011 246.087006 287.10199 890.687012 END IONS BEGIN IONS SCANS=3370 PEPMASS=347.142 CHARGE=1 COLLISION_ENERGY=0.0 67.055 42.208 91.055 216.533005 105.07 384.526001 107.085999 49.532001 121.065002 59.915001 123.026001 184.725006 139.057007 156.561005 167.052002 138.069 199.085999 141.054993 218.147995 168.940994 222.653 53.915001 268.115997 28.089001 283.169006 28.712999 286.126007 220.598999 301.138 54.212002 END IONS BEGIN IONS SCANS=3371 PEPMASS=348.15399 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 44.044998 69.033997 123.047997 93.07 150.580002 143.085999 65.038002 157.100998 180.604996 159.080002 72.690002 173.095993 82.907997 211.112 198.576004 215.106003 228.766998 219.412003 112.856003 220.046997 83.932999 229.121994 229.417999 243.102005 93.459999 END IONS BEGIN IONS SCANS=3372 PEPMASS=349.05701 CHARGE=1 COLLISION_ENERGY=0.0 81.07 1336.046021 95.078003 1771.28894 107.085999 2072.758057 119.085999 1366.052002 157.100998 1138.421021 159.104996 1647.17395 171.117004 1313.66394 187.108994 1254.55603 215.123993 1807.827026 229.121994 913.104004 243.136002 2216.379883 257.151001 2663.291992 285.151001 4597.313965 303.162994 3078.684082 313.140991 746.153992 END IONS BEGIN IONS SCANS=3373 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3374 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3375 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3376 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3377 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3378 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3379 PEPMASS=347.185 CHARGE=1 COLLISION_ENERGY=0.0 50.362999 33.919998 52.506001 42.555 69.057999 81.013 81.07 275.281006 95.074997 477.756012 107.085999 474.322998 119.085999 375.851013 133.100998 303.308014 145.100998 364.036987 159.108002 253.108994 161.095993 224.852005 217.112 106.504997 219.673004 192.192993 241.145996 447.705994 255.173996 185.139008 283.164001 579.60199 301.179993 448.209015 303.212006 34.029999 311.178009 98.18 END IONS BEGIN IONS SCANS=3380 PEPMASS=347.18399 CHARGE=1 COLLISION_ENERGY=0.0 89.059998 123.526001 91.055 275.950989 93.07 82.325996 95.085999 77.348 107.085999 179.964005 119.084999 166.048004 173.113998 134.516006 185.130997 120.098 199.112 48.596001 224.100006 80.254997 224.617004 54.881001 242.110992 85.146004 283.170013 171.669006 301.178986 159.393005 END IONS BEGIN IONS SCANS=3381 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3382 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3383 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3384 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3385 PEPMASS=347.18399 CHARGE=1 COLLISION_ENERGY=0.0 55.055 146.313995 83.085999 242.112 89.059998 207.906998 91.055 65.342003 111.081001 219.350998 138.104004 237.278 149.095993 183.085999 151.074997 47.437 177.091003 35.056999 192.115005 38.140999 237.367004 41.57 255.171005 16.083 287.162994 22.014 289.144012 210.804993 303.196014 86.110001 303.423004 54.821999 END IONS BEGIN IONS SCANS=3386 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3387 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3388 PEPMASS=347.185 CHARGE=1 COLLISION_ENERGY=0.0 53.279999 52.803001 53.839001 27.274 69.07 76.072998 81.07 122.828003 119.085999 126.324997 121.101997 125.964996 123.080002 171.507996 133.100998 58.264999 135.080994 52.547001 203.106003 53.866001 219.932999 170.371994 220.464005 170.983002 255.158005 129.779007 283.169006 183.156006 301.181 183.488007 END IONS BEGIN IONS SCANS=3389 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3390 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3391 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3392 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3393 PEPMASS=347.18799 CHARGE=1 COLLISION_ENERGY=0.0 57.034 93.042999 61.011002 985.625977 67.055 302.95401 81.07 1311.05603 105.042999 1624.843018 117.055 414.612 119.085999 347.421997 133.031998 366.906006 147.110001 1060.265991 198.134003 11.178 210.828003 11.67 218.315994 177.175995 225.688995 60.556 255.117004 210.401993 273.123993 184.768005 274.106995 10.723 301.131012 37.258999 303.187988 9.441 END IONS BEGIN IONS SCANS=3394 PEPMASS=347.19199 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 42.028999 60.044998 395.368988 74.060997 469.492004 84.044998 197.710007 86.097 506.204987 129.074005 192.350998 132.102005 251.992996 145.061005 220.990005 171.076004 103.750999 181.061005 83.311996 216.098007 216.932999 219.923004 25.218 220.666 42.202 243.134003 21.136 END IONS BEGIN IONS SCANS=3395 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3396 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3397 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3398 PEPMASS=349.36499 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 4905.955078 59.042999 882.833984 71.085999 3827.920898 85.101997 2315.866943 89.059998 12038.041992 133.085999 1900.375 151.095993 2446.706055 163.097 63.256001 195.123001 357.480988 219.108994 167.151993 219.703995 164.358002 220.916 68.693001 225.106995 126.612999 END IONS BEGIN IONS SCANS=3399 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3400 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3401 PEPMASS=348.09299 CHARGE=1 COLLISION_ENERGY=0.0 50.987999 33.729 70.066002 1422.760986 72.081001 580.611023 84.081001 299.701996 109.088997 146.082993 133.089005 364.85199 151.123001 400.806 220.171005 276.255005 220.472 17.521999 224.979996 21.6 225.181 14.635 233.977005 119.679001 267.085999 47.513 295.079987 38.570999 END IONS BEGIN IONS SCANS=3402 PEPMASS=348.14301 CHARGE=1 COLLISION_ENERGY=0.0 51.563999 8.714 52.835999 7.933 60.067001 651.517029 74.060997 42.202999 86.097 217.938995 105.033997 4002.980957 126.044998 211.035004 132.102005 97.056999 171.076996 94.064003 185.098007 100.315002 189.087006 271.796997 217.082001 57.189999 245.074005 1646.016968 261.070007 50.898998 289.063995 7.8 303.20401 3.796 304.147003 288.717987 END IONS BEGIN IONS SCANS=3403 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3404 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3405 PEPMASS=348.21701 CHARGE=1 COLLISION_ENERGY=0.0 79.055 267.359009 81.07 550.017029 91.055 473.81601 94.065002 1226.009033 96.081001 809.401978 122.059998 326.733002 140.070999 1785.069946 161.097 68.696999 220.647995 122.584999 220.973007 55.066002 225.078995 115.666 256.261993 14.722 275.864014 6.54 END IONS BEGIN IONS SCANS=3406 PEPMASS=348.254 CHARGE=1 COLLISION_ENERGY=0.0 50.970001 71.75 88.540001 67.700996 95.063004 279.976013 107.085999 359.701996 113.059998 58.813999 154.121994 364.199005 166.121994 596.109009 206.153 431.816986 218.742996 224.794006 225.117996 59.512001 230.154007 59.604 232.664993 51.126999 END IONS BEGIN IONS SCANS=3407 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3408 PEPMASS=348.21701 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 78.973 79.055 50.152 81.07 124.693001 105.07 56.52 107.085999 221.828995 135.080002 253.485992 146.095993 36.034 151.076004 46.702999 162.091003 80.946999 204.138 273.444 214.123001 162.957001 228.138 483.421997 242.117004 280.334991 256.132996 918.177002 280.169006 361.449005 294.184998 493.127991 298.179993 1749.884033 312.196014 1057.271973 END IONS BEGIN IONS SCANS=3409 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3410 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3411 PEPMASS=348.21701 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 93.739998 96.081001 128.865997 105.07 126.377998 107.085999 122.703003 124.112 817.336975 138.128006 112.106003 173.095993 17.443001 218.173996 111.948997 223.858994 46.993 242.121994 21.143999 244.205994 112.641998 270.18399 40.431 284.131012 33.095001 298.178986 106.514 304.226013 54.759998 END IONS BEGIN IONS SCANS=3412 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3413 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3414 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3415 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3416 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3417 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3418 PEPMASS=348.27399 CHARGE=1 COLLISION_ENERGY=0.0 50.193001 59.636002 81.075996 161.190994 85.065002 2520.518066 91.055 99.080002 107.085999 784.146973 109.065002 576.315002 121.100998 724.702026 149.095993 751.093994 167.106995 3343.084961 185.117004 279.464996 219.955002 113.474998 220.210999 108.886002 222.363007 48.311001 223.518997 19.982 224.565994 12.664 242.091003 10.851 284.065002 8.517 284.460999 8.569 END IONS BEGIN IONS SCANS=3419 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3420 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3421 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3422 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3423 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3424 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3425 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3426 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3427 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3428 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3429 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3430 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3431 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3432 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3433 PEPMASS=348.311 CHARGE=1 COLLISION_ENERGY=0.0 53.612999 45.68 67.055 60.375999 71.050003 314.84201 95.058998 566.468018 107.085999 196.643005 113.059998 291.098999 160.112 260.053009 206.154007 514.48999 220.141006 68.985001 220.319 95.507004 220.722 133.927994 END IONS BEGIN IONS SCANS=3434 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3435 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3436 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3437 PEPMASS=348.72299 CHARGE=1 COLLISION_ENERGY=0.0 59.351002 23.726999 60.692001 39.518002 70.066002 1562.751953 86.097 270.984009 87.375 39.578999 116.070999 1138.052979 138.126999 95.700996 145.962997 17.054001 215.143005 17.142 219.389008 27.612 225.093002 81.862999 225.725998 27.294001 232.042999 54.290001 243.108002 51.544998 285.148987 20.646999 303.182007 17.33 331.153992 37.199001 371.062988 185.151993 382.690002 9.766 399.057007 71.651001 440.122009 10.489 END IONS BEGIN IONS SCANS=3438 PEPMASS=349.86899 CHARGE=2 COLLISION_ENERGY=0.0 55.055 36.335999 69.07 38.979 70.066002 654.294006 72.081001 586.554993 84.077003 405.641998 86.097 1812.209961 120.081001 503.229004 129.102005 260.256989 132.102005 246.082001 159.117004 52.119999 213.087997 135.794006 215.154007 495.540009 222.181 52.931 225.046997 63.887001 233.164001 123.652 243.123993 49.721001 308.157013 7.75 323.231995 19.688999 326.169006 9.879 332.112 9.336 END IONS BEGIN IONS SCANS=3439 PEPMASS=348.72198 CHARGE=2 COLLISION_ENERGY=0.0 58.042 115.509003 73.028999 435.644989 80.055 406.506989 87.044998 184.289993 89.059998 2100.165039 102.068001 314.187988 133.085999 887.575989 146.093994 50.733002 155.098999 53.612999 164.104004 12.79 177.112 198.619003 220.716995 1.124 221.138 22.862 229.121994 2.732 239.147995 20.74 283.174988 19.502001 285.141998 11.003 303.140991 2.57 331.153015 3.704 415.251007 0.563 501.476013 0.438 504.300995 0.508 578.973022 0.499 END IONS BEGIN IONS SCANS=3440 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3441 PEPMASS=349.12399 CHARGE=1 COLLISION_ENERGY=0.0 55.055 205.910004 57.034 213.550003 73.066002 201.080002 83.050003 115.492996 101.059998 1746.514038 132.044998 59.497002 139.848999 7.281 220.654007 16.775999 222.091003 11.572 233.059006 35.917 234.067001 165.350006 250.087006 98.026001 251.093994 26.216999 286.062988 946.385986 303.190002 13.598 END IONS BEGIN IONS SCANS=3442 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3443 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3444 PEPMASS=349.164 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 37.987 70.066002 293.501007 83.050003 111.332001 84.081001 106.494003 87.294998 444.648987 105.07 167.710999 143.085007 108.613998 161.059006 49.167 201.091003 154.108994 205.098007 153.901001 211.100998 202.419998 225.091003 46.227001 229.085007 51.868999 257.118011 249.431 285.106995 283.369995 END IONS BEGIN IONS SCANS=3445 PEPMASS=349.14401 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 93.098999 99.043999 43.889999 107.085999 59.244999 119.085999 135.867996 123.080002 127.166 147.087006 168.697006 183.117004 67.328003 213.128006 72.664001 215.106995 204.811005 219.139008 122.056999 239.106995 162.143997 257.118011 209.348007 281.148987 235.059006 END IONS BEGIN IONS SCANS=3446 PEPMASS=349.151 CHARGE=1 COLLISION_ENERGY=0.0 60.056 16.681999 70.066002 43.706001 72.081001 71.25 114.102997 239.074005 115.086998 46.462002 147.044006 86.017998 175.039001 1013.773987 191.033997 49.395 219.029007 67.847 219.718994 20.785 245.128998 88.334 246.112 146.617996 288.132996 68.416 END IONS BEGIN IONS SCANS=3447 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3448 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3449 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3450 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3451 PEPMASS=349.18301 CHARGE=1 COLLISION_ENERGY=0.0 53.187 68.100998 67.055 74.815002 81.07 345.162994 93.07 90.315002 95.085999 204.285995 105.07 300.748993 119.085999 76.072998 157.102005 57.431999 159.117004 226.367004 205.123993 54.306 205.570999 48.458 215.104996 167.048004 END IONS BEGIN IONS SCANS=3452 PEPMASS=349.17599 CHARGE=1 COLLISION_ENERGY=0.0 56.806999 13.466 66.611 11.149 80.692001 9.228 86.097 30.951 104.628998 9.231 124.447998 9.077 126.727997 10.886 145.397995 8.902 157.100998 10.131 218.903 51.122002 229.134003 91.947998 230.117996 147.847 257.128998 562.627991 258.112 64.943001 275.139008 1597.712036 276.122986 317.076996 END IONS BEGIN IONS SCANS=3453 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3454 PEPMASS=349.49701 CHARGE=1 COLLISION_ENERGY=0.0 51.831001 89.694 53.598 223.285995 60.106998 221.054993 89.059998 385.963989 95.655998 161.479004 107.070999 206.091003 153.052002 666.973022 159.029007 74.960999 173.085999 74.028 184.018997 38.050999 213.091003 629.312988 END IONS BEGIN IONS SCANS=3455 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3456 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3457 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3458 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3459 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3460 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3461 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3462 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3463 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3464 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3465 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3466 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3467 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3468 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3469 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3470 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3471 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3472 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3473 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3474 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3475 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3476 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3477 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3478 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3479 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3480 PEPMASS=349.20099 CHARGE=1 COLLISION_ENERGY=0.0 55.055 53.191002 65.005997 48.337002 79.055 63.514 81.07 152.251007 97.065002 135.455994 103.039001 135.841003 121.031998 163.475998 161.095993 123.167 167.061005 573.541992 201.125 34.248001 225.072006 172.800995 238.884003 31.934999 285.144989 35.903 END IONS BEGIN IONS SCANS=3481 PEPMASS=349.25299 CHARGE=1 COLLISION_ENERGY=0.0 57.034 2365.474121 59.049999 611.265015 81.07 243.981003 91.055 177.591995 95.070999 167.675003 99.081001 206.406998 115.075996 139.570999 157.121994 140.059998 159.162003 107.301003 161.095993 71.896004 220.123993 103.294998 223.888 43.754002 225.050995 55.349998 285.18399 108.483002 291.156006 12.007 303.196014 68.750999 END IONS BEGIN IONS SCANS=3482 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3483 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3484 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3485 PEPMASS=350.15302 CHARGE=1 COLLISION_ENERGY=0.0 57.268002 11.475 60.081001 383.705994 67.042 182.791 70.066002 40.435001 91.055 43.639 111.055 85.999001 125.016998 930.577026 127.031998 28.035999 182.084 12.924 187.108002 21.358 195.091995 393.130005 196.098999 46.946999 229.078995 1423.015991 245.074005 27.016001 247.087997 295.645996 273.069 10.178 297.925995 4.324 END IONS BEGIN IONS SCANS=3486 PEPMASS=350.16 CHARGE=1 COLLISION_ENERGY=0.0 55.055 164.537994 67.055 23.24 79.055 48.612 81.07 156.501999 97.101997 92.661003 124.112 74.852997 137.095993 35.195999 152.070007 177.472 180.065994 1059.956055 206.154007 88.986 218.080002 17.149 END IONS BEGIN IONS SCANS=3487 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3488 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3489 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3490 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3491 PEPMASS=350.23199 CHARGE=1 COLLISION_ENERGY=0.0 51.708 76.786003 53.198002 115.299004 79.055 81.603996 81.07 1749.599976 81.583 145.703995 107.085999 528.56897 109.082001 686.232971 137.095993 3662.551025 155.119003 609.875 162.128006 736.161987 188.143997 1013.47998 206.154007 3212.245117 225.100006 679.929016 232.132996 434.640015 234.147995 217.949997 248.164001 152.608994 303.222992 7.893 313.545013 6.058 313.987 6.23 314.210999 991.219971 320.221985 216.322998 END IONS BEGIN IONS SCANS=3492 PEPMASS=350.23199 CHARGE=1 COLLISION_ENERGY=0.0 51.817001 49.931999 69.033997 37.446999 90.295998 37.821999 95.050003 47.436001 99.043999 209.453003 111.043999 208.819 151.112 170.445007 163.074997 130.309006 181.085999 327.053986 192.147003 86.805 209.080002 141.899994 217.158005 155.712006 225.074005 85.067001 238.009995 57.589001 END IONS BEGIN IONS SCANS=3493 PEPMASS=350.23199 CHARGE=1 COLLISION_ENERGY=0.0 63.43 38.308998 64.056 42.499001 81.07 149.483994 85.240997 40.235001 107.085999 56.658001 133.100006 102.933998 149.576996 46.230999 153.488998 51.435001 158.427994 47.951 216.139008 36.470001 219.942993 92.315002 225.121994 56.411999 230.154007 131.871002 258.151001 183.699997 276.158997 333.635986 284.368988 56.814999 294.169006 75.291 314.209991 321.493988 END IONS BEGIN IONS SCANS=3494 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3495 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3496 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3497 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3498 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3499 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3500 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3501 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3502 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3503 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3504 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3505 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3506 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3507 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3508 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3509 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3510 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3511 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3512 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3513 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3514 PEPMASS=351.10199 CHARGE=1 COLLISION_ENERGY=0.0 57.034 331.170013 85.049004 550.328003 103.039001 1479.042969 119.085999 671.658997 147.011002 493.295013 161.095993 647.132019 179.106995 310.794006 195.084 502.542999 213.093994 363.722992 215.029007 81.283997 231.059998 218.987 233.039993 26.983 288.05899 10.975 END IONS BEGIN IONS SCANS=3515 PEPMASS=351.13599 CHARGE=1 COLLISION_ENERGY=0.0 69.038002 866.969971 83.052002 1296.291992 107.085999 1285.599976 109.065002 995.505005 145.100998 1103.848999 157.100998 1992.686035 159.100006 1379.270996 173.095993 1641.092041 199.108994 1491.144043 227.112 1698.660034 241.121994 2152.333984 245.119995 1387.291992 259.127014 2575.091064 287.128998 4512.621094 305.125 3654.538086 315.127991 1197.031982 END IONS BEGIN IONS SCANS=3516 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3517 PEPMASS=353.09 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 1245.582031 69.033997 1698.746948 83.050003 872.958008 95.067001 1076.032959 109.067001 1195.97998 159.095001 1707.17395 173.100006 2006.922974 187.098999 1619.926025 201.100006 1955.708008 215.108002 1919.485962 243.117004 3038.434082 271.122986 2527.520996 289.122986 3978.654053 303.196014 7.553 307.131012 1265.128052 317.132996 1298.904053 END IONS BEGIN IONS SCANS=3518 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3519 PEPMASS=351.15701 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 164.860992 72.081001 260.332001 84.077003 242.0 86.097 29.007 131.216003 17.127001 151.621002 54.855999 163.100998 60.231998 220.811996 81.661003 225.022003 137.464996 238.615997 64.531998 242.106003 150.699005 260.115997 215.278 273.122986 150.481995 301.117004 345.002014 END IONS BEGIN IONS SCANS=3520 PEPMASS=351.15701 CHARGE=1 COLLISION_ENERGY=0.0 54.453999 37.583 69.033997 37.466 70.066002 192.367004 84.081001 152.248001 86.097 55.633999 95.050003 102.737 131.085999 45.258999 161.095993 104.392998 187.076004 149.789001 213.089996 68.470001 219.817001 120.689003 220.617996 58.787998 245.080994 60.709 259.100006 145.617004 287.096985 169.781006 289.118011 70.420998 301.118988 106.195 END IONS BEGIN IONS SCANS=3521 PEPMASS=351.16599 CHARGE=1 COLLISION_ENERGY=0.0 55.259998 4.066 60.056 122.871002 70.066002 37.615002 72.081001 424.040985 114.102997 1042.55896 115.086998 206.026993 131.128998 224.712006 175.039001 16.562 202.050003 134.048004 203.033997 479.703003 220.059998 255.766006 221.044006 2236.771973 245.056 116.973 273.122986 93.774002 274.106995 159.373993 292.118988 5.725 299.101013 4.186 316.128998 375.938995 END IONS BEGIN IONS SCANS=3522 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3523 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3524 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3525 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3526 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3527 PEPMASS=351.17999 CHARGE=1 COLLISION_ENERGY=0.0 81.07 205.968994 107.085999 344.76001 109.075996 223.160004 121.083 148.610001 133.100998 271.690002 149.095993 147.018005 159.117004 144.014999 175.112 117.122002 199.112 108.807999 241.158005 103.278 245.154007 102.924004 259.156006 305.339996 269.153015 280.300995 287.164001 444.188995 305.174988 48.194 323.885986 34.972 END IONS BEGIN IONS SCANS=3528 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3529 PEPMASS=351.19501 CHARGE=1 COLLISION_ENERGY=0.0 81.07 141.264008 95.073997 224.445999 121.100998 147.078995 133.100998 181.335007 171.117004 134.209 173.117996 88.017998 220.763 115.188004 227.143005 124.128998 245.154007 132.417007 259.169006 37.077 287.179993 147.610001 289.182007 34.127998 305.173004 49.631001 END IONS BEGIN IONS SCANS=3530 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3531 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3532 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3533 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3534 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3535 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3536 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3537 PEPMASS=351.215 CHARGE=1 COLLISION_ENERGY=0.0 59.701 72.511002 69.07 179.940002 93.07 71.190002 95.085999 205.75 123.080002 120.460999 143.031006 966.466003 154.830002 83.75 END IONS BEGIN IONS SCANS=3538 PEPMASS=351.216 CHARGE=1 COLLISION_ENERGY=0.0 54.108002 32.474998 61.546001 24.275999 81.07 138.233994 83.050003 138.735001 107.085999 383.252014 109.079002 110.339996 135.080002 254.457001 153.091003 456.618011 173.132004 128.130997 191.143005 433.757996 209.153 323.744995 219.919006 101.113998 225.057999 76.867996 259.131989 94.494003 264.178986 29.104 308.437012 12.664 315.191986 20.868 END IONS BEGIN IONS SCANS=3539 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3540 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3541 PEPMASS=351.698 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1831.311035 69.07 148.673996 71.085999 2304.874023 73.065002 170.384003 85.101997 565.140991 89.059998 5799.234863 133.085999 1515.993042 151.097 99.030998 177.112 146.139008 195.123001 625.789978 201.227005 22.812 219.177994 7.453 220.020004 348.541992 225.050995 136.994003 300.360992 7.089 301.036011 2.509 303.192993 59.500999 END IONS BEGIN IONS SCANS=3542 PEPMASS=352.10599 CHARGE=2 COLLISION_ENERGY=0.0 53.870998 12.667 76.028 91.327003 84.044998 714.702026 86.097 150.744003 120.081001 424.255005 130.050003 473.466003 166.085999 154.712006 179.048004 60.787998 199.072006 41.022999 218.483994 60.412998 231.042999 385.207001 235.020004 65.355003 267.078003 56.207001 289.06601 10.769 303.192993 61.466 308.093994 14.939 323.480011 9.85 332.268005 8.662 334.134003 10.001 476.490997 9.821 517.541016 11.247 END IONS BEGIN IONS SCANS=3543 PEPMASS=352.16501 CHARGE=1 COLLISION_ENERGY=0.0 50.585999 21.311001 60.044998 219.578003 70.066002 213.899994 72.081001 457.013 112.039001 222.406998 120.081001 1090.161011 139.050003 179.632996 159.113007 733.067993 166.085999 848.606995 177.102005 277.19101 220.584 48.839001 222.761002 22.219999 223.108002 89.875999 225.044006 74.799004 295.028015 17.687 295.522003 14.341 END IONS BEGIN IONS SCANS=3544 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3545 PEPMASS=352.168 CHARGE=1 COLLISION_ENERGY=0.0 58.330002 4.906 60.081001 74.285004 70.066002 17.263 120.081001 67.419998 123.081001 41.203999 126.025002 142.529999 127.031998 45.113998 129.102005 94.523003 185.098007 1422.689941 219.744003 24.089001 220.337997 14.004 227.550995 4.284 229.087997 4.635 249.104996 18.620001 303.200989 5.922 END IONS BEGIN IONS SCANS=3546 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3547 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3548 PEPMASS=352.96701 CHARGE=1 COLLISION_ENERGY=0.0 55.055 160.119003 69.060997 67.569 81.07 156.457993 95.054001 700.737 107.085999 2084.822998 109.065002 346.411011 147.117004 83.584 165.125 698.028992 182.671997 26.473 218.270004 174.901993 219.393997 116.310997 221.160004 30.415001 225.067001 17.311001 241.893997 29.58 303.203003 27.455999 END IONS BEGIN IONS SCANS=3549 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3550 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3551 PEPMASS=352.30499 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 225.960999 59.049999 1197.052979 90.914001 48.943001 93.752998 48.630001 95.084999 58.125999 115.112 197.800003 END IONS BEGIN IONS SCANS=3552 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3553 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3556 PEPMASS=352.371 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 211.389999 67.055 684.817017 69.07 518.015015 81.07 1201.021973 95.085999 1175.180054 109.100998 776.530029 123.116997 308.113007 161.132004 59.226002 195.173996 20.485001 219.824997 11.341 223.169998 21.193001 223.427994 46.82 266.32901 20.417 279.230011 21.841 289.289001 10.406 292.794006 18.676001 299.27301 31.089001 307.298004 45.462002 END IONS BEGIN IONS SCANS=3557 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3558 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3559 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3560 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3561 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3562 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3563 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3564 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3565 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3566 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3567 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3568 PEPMASS=353.177 CHARGE=1 COLLISION_ENERGY=0.0 53.109001 18.794001 53.784 16.827 57.070999 87.412003 69.033997 18.836 71.085999 23.014999 81.07 18.787001 134.072998 685.356995 148.052002 189.248993 153.035995 95.349998 163.022003 52.696999 181.031998 629.723022 220.119003 63.083 234.451004 21.413 END IONS BEGIN IONS SCANS=3569 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3570 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3571 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3572 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3573 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3574 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3575 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3576 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3577 PEPMASS=354.07901 CHARGE=1 COLLISION_ENERGY=0.0 54.820999 11.512 55.019001 44.441002 61.159 4.224 74.005997 752.809021 84.044998 483.82901 112.040001 176.891998 122.009003 1170.978027 130.050003 1381.805054 131.044998 117.334 177.033005 1011.171021 208.009995 367.506012 220.093002 31.516001 225.035004 275.497009 243.042999 56.202999 279.046997 64.552002 289.049011 8.267 END IONS BEGIN IONS SCANS=3578 PEPMASS=354.17999 CHARGE=2 COLLISION_ENERGY=0.0 54.457001 44.604 60.046001 1008.992004 70.061996 355.179993 84.056 164.561005 86.097 294.666992 105.066002 364.368011 120.081001 387.404999 129.102005 26.993 149.598007 21.528999 190.087006 22.605 197.102997 162.449997 217.087997 24.339001 218.764008 100.539001 219.106995 288.933014 220.373993 70.295998 276.084015 24.427 290.102997 41.007 302.713013 21.348 303.197998 152.639999 308.114014 58.110001 318.098999 38.549 492.291992 52.032001 533.893982 14.734 END IONS BEGIN IONS SCANS=3579 PEPMASS=354.20999 CHARGE=1 COLLISION_ENERGY=0.0 56.632 43.382999 70.066002 431.983002 84.066002 346.778992 85.075996 154.339996 86.097 100.178001 124.039001 163.770004 128.598999 48.512001 219.625 85.902 224.162994 108.57 225.003998 150.376007 262.106995 111.635002 270.17099 156.615997 290.110992 408.458008 END IONS BEGIN IONS SCANS=3580 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3581 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3582 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3583 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3584 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3585 PEPMASS=354.27499 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 78.402 59.049999 787.140991 87.043999 316.71701 101.097 97.707001 103.075996 1952.017944 147.117004 194.292999 163.134003 14.528 220.544006 36.172001 221.626007 77.240997 222.481003 17.496 225.104996 19.732 228.352005 11.921 255.210007 238.078003 END IONS BEGIN IONS SCANS=3586 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3587 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3588 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3589 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3590 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3591 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3592 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3593 PEPMASS=354.285 CHARGE=1 COLLISION_ENERGY=0.0 51.890999 26.400999 56.560001 19.349001 57.034 209.554993 59.049999 3205.965088 99.080002 21.944 115.074997 29.327 117.091003 894.265015 157.100998 25.973 175.132996 143.436005 190.712997 15.025 218.794006 25.292 224.748993 19.284 245.117004 24.355 255.138 24.712999 273.13501 36.862 287.632996 15.063 291.147003 33.722 301.143005 45.945999 END IONS BEGIN IONS SCANS=3594 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3595 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3596 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3597 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3598 PEPMASS=354.539 CHARGE=1 COLLISION_ENERGY=0.0 57.07 442.105988 71.085999 683.038025 81.07 524.835999 83.085999 933.502014 95.053001 1039.366943 97.101997 704.038025 155.143997 31.131001 183.455994 47.882999 207.261002 35.236 215.100998 46.335999 219.384003 109.306999 219.904999 369.807007 225.074997 33.584 240.654007 22.503 END IONS BEGIN IONS SCANS=3599 PEPMASS=355.069 CHARGE=1 COLLISION_ENERGY=0.0 52.062 153.951004 53.790001 105.422997 54.477001 103.245003 55.113998 85.722 73.046997 22263.285156 91.057999 68803.070312 114.078003 682.922974 161.453003 0.732 219.171997 2.56 219.514008 2.809 219.886993 1.625 222.371002 1.688 225.050003 3271.282959 268.977997 8158.061035 285.01001 25000.705078 303.044006 860.541992 END IONS BEGIN IONS SCANS=3600 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3601 PEPMASS=355.117 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 44.386002 70.066002 155.214005 73.047997 82.733002 84.081001 97.398003 91.057999 265.631989 95.049004 33.605 159.080002 61.672001 173.095993 52.848 201.091003 138.050003 217.085999 152.701004 218.893005 90.369003 219.378006 70.355003 245.078995 154.623001 285.009003 138.929001 291.088013 120.695 303.208008 30.311001 END IONS BEGIN IONS SCANS=3602 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3603 PEPMASS=355.134 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 331.022003 73.046997 365.286011 83.049004 354.367004 91.057999 1365.564941 95.056 291.213013 99.043999 281.050995 161.095993 265.57901 173.095993 409.915009 185.095993 426.549011 189.091003 330.019989 203.104004 802.518982 231.100998 707.020996 245.112 946.370972 273.109009 937.124023 285.009003 691.367981 291.118988 931.664001 303.204987 40.062 319.117004 207.386002 END IONS BEGIN IONS SCANS=3604 PEPMASS=355.133 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 628.304993 61.011002 52.127998 70.066002 71.329002 91.056 203.173996 98.060997 1145.305054 120.081001 152.880005 148.042999 18.266001 162.057999 102.037003 165.054001 17.833 190.052994 369.809998 223.587006 93.204002 225.070007 14.357 227.261002 14.338 273.221008 16.115999 END IONS BEGIN IONS SCANS=3605 PEPMASS=355.134 CHARGE=1 COLLISION_ENERGY=0.0 51.205002 18.506001 56.049999 113.943001 61.011002 166.182999 91.057999 221.475998 104.053001 459.154999 136.076004 543.481995 146.063004 266.488007 165.054001 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116.070999 664.791016 129.065994 107.053001 165.054993 9.91 201.725006 10.548 218.617996 51.199001 218.824005 26.200001 225.016998 16.68 229.154007 16.306 292.730011 7.937 294.001007 7.612 END IONS BEGIN IONS SCANS=3678 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3679 PEPMASS=357.23499 CHARGE=2 COLLISION_ENERGY=0.0 58.042 83.696999 73.028999 323.395996 80.055 363.790985 89.059998 2003.832031 102.068001 300.537994 133.085999 986.184021 146.093994 63.195 155.098999 100.085999 164.104004 47.854 177.112 287.389008 199.125 30.902 221.138 43.672001 225.130005 1.062 239.149002 21.221001 265.156006 6.956 283.174988 27.089001 303.205994 7.13 309.19101 0.751 327.200989 3.048 336.112 0.841 386.088013 0.702 415.251007 5.869 446.549011 0.907 459.278015 6.092 460.289001 1.056 503.302002 5.016 END IONS BEGIN IONS SCANS=3680 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3681 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3682 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103.049004 2294.811035 133.085999 892.513977 147.082993 269.256989 177.112 127.106003 207.123001 11.158 218.220001 198.850998 219.408005 64.606003 242.822006 10.496 277.105988 12.524 295.117004 2.553 305.101013 10.525 323.112 13.946 END IONS BEGIN IONS SCANS=3690 PEPMASS=358.22299 CHARGE=1 COLLISION_ENERGY=0.0 57.07 164.658005 69.827003 34.381001 83.275002 27.212 86.800003 31.993999 104.345001 30.896 107.220001 32.112 162.757996 27.742001 204.078995 33.139 225.098999 140.606995 229.072006 407.360992 246.098999 122.343002 257.139008 34.244999 260.140015 48.146 282.444 29.027 285.134003 811.853027 END IONS BEGIN IONS SCANS=3691 PEPMASS=358.22699 CHARGE=1 COLLISION_ENERGY=0.0 53.518002 67.405998 61.080002 36.823002 63.987999 35.047001 75.375999 38.183998 86.446999 40.266998 89.556 657.812988 131.072006 44.171001 165.707993 51.681 185.190002 48.928001 217.940002 292.350006 221.356995 129.125 237.138 396.389008 240.569 49.555 END IONS BEGIN IONS SCANS=3692 PEPMASS=358.237 CHARGE=1 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PEPMASS=359.02802 CHARGE=1 COLLISION_ENERGY=0.0 51.783001 68.110001 61.466999 41.541 73.046997 188.886002 83.440002 63.808998 91.060997 500.197998 125.944 137.470993 135.703995 37.705002 141.535995 49.423 200.858994 51.259998 220.046005 671.312988 230.005005 49.130001 245.850998 95.813004 END IONS BEGIN IONS SCANS=3784 PEPMASS=359.02802 CHARGE=1 COLLISION_ENERGY=0.0 60.173 124.570999 62.159 93.106003 66.029999 71.434998 73.046997 601.846985 91.063004 1574.988037 116.399002 75.594002 167.401993 53.327999 195.410995 55.327 225.059998 688.476013 246.046997 79.267998 END IONS BEGIN IONS SCANS=3785 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3786 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3787 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3788 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3789 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3790 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3791 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3792 PEPMASS=359.85999 CHARGE=1 COLLISION_ENERGY=0.0 58.026001 250.309998 63.202 75.510002 70.334999 55.490002 82.518997 123.517998 91.037003 679.512024 142.360992 72.211998 154.117996 68.941002 168.923996 34.658001 219.195999 553.445984 END IONS BEGIN IONS SCANS=3793 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3794 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3795 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3796 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3797 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3798 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3799 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3800 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3801 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3802 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3803 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3805 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3806 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3807 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3809 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3810 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3811 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3812 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3813 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3814 PEPMASS=359.099 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 22.396 70.066002 15.43 85.028999 58.828999 91.057999 5.318 97.028999 45.846001 98.985001 43.848 147.091995 1705.833008 164.994995 51.099998 177.091003 5.042 213.016006 11.735 223.018005 11.838 225.061996 12.67 249.955002 4.26 267.102997 2.785 279.07901 3.07 END IONS BEGIN IONS SCANS=3815 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3816 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3817 PEPMASS=359.164 CHARGE=1 COLLISION_ENERGY=0.0 51.868999 31.834 56.282001 26.523001 91.055 462.597992 101.297997 42.429001 103.055 43.154999 105.067001 4046.212891 121.065002 131.772995 165.636002 22.547001 217.100998 921.728027 218.072998 192.382004 219.104004 503.826996 225.076004 263.535004 245.095993 1494.927979 281.131989 245.742996 295.14801 617.33197 303.196991 38.553001 305.131989 324.734009 323.143005 167.492004 END IONS BEGIN IONS SCANS=3818 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3819 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3820 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3821 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3822 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3823 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3824 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3826 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3830 PEPMASS=359.228 CHARGE=1 COLLISION_ENERGY=0.0 55.055 61.521 70.066002 93.355003 72.081001 1406.44397 84.044998 126.005997 86.097 217.832993 117.101997 293.035004 166.061005 90.733002 197.128006 119.068001 211.108002 133.451004 219.335999 37.679001 225.031998 19.552999 228.134003 135.436996 242.149994 136.576004 END IONS BEGIN IONS SCANS=3831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3832 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3833 PEPMASS=359.71301 CHARGE=2 COLLISION_ENERGY=0.0 50.165001 16.945 62.410999 16.729 67.015999 74.804001 86.097 15.152 89.058998 1156.017944 133.085999 433.687012 144.076996 113.102997 166.089996 68.176003 177.112 149.903 212.798996 12.973 219.537003 88.732002 225.078995 25.782 246.106003 12.588 279.122986 30.364 283.174988 7.744 297.131989 7.697 303.200012 65.741997 437.235992 38.556 454.716003 4.509 468.46701 4.401 481.261993 245.531006 482.266998 5.964 525.288025 456.321991 526.289001 60.252998 569.314026 510.283997 570.31897 61.231998 613.336975 134.585007 642.021973 12.806 END IONS BEGIN IONS SCANS=3834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3835 PEPMASS=360.129 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 1054.703003 72.081001 273.868988 84.079002 898.280029 86.097 188.682007 87.043999 157.343994 129.102005 487.505005 177.054001 27.785 219.516006 75.735001 219.927994 73.902 225.001007 99.120003 233.080994 414.959015 243.102997 86.290001 261.089996 486.444 279.087006 464.641998 297.095001 222.307007 303.184998 96.518997 END IONS BEGIN IONS SCANS=3836 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3837 PEPMASS=360.15399 CHARGE=1 COLLISION_ENERGY=0.0 53.150002 19.136 61.467999 17.344 68.785004 17.509001 70.066002 460.937012 84.081001 30.237 86.097 162.203003 120.081001 144.408005 132.084 192.860001 148.095001 114.500999 151.085999 150.419006 199.110001 214.050995 200.117996 164.757996 212.117996 78.372002 213.126007 80.181 218.695999 110.109001 225.123993 94.567001 272.139008 2814.823975 282.122986 153.287994 296.139008 128.628998 300.134003 170.037003 314.149994 327.64801 END IONS BEGIN IONS SCANS=3838 PEPMASS=360.155 CHARGE=1 COLLISION_ENERGY=0.0 57.044998 13.876 60.044998 9.306 77.521004 14.879 81.07 11.308 95.085999 9.632 97.676003 13.485 143.376999 7.965 144.574997 10.288 154.514999 14.592 163.050003 60.568001 206.731995 14.002 212.106995 7.581 221.375 44.547001 229.132996 150.557999 255.113007 219.283997 271.144012 266.036011 272.139008 81.147003 273.122986 386.531006 300.134003 1562.800049 END IONS BEGIN IONS SCANS=3839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3840 PEPMASS=360.74701 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 103.052002 70.066002 3206.583008 72.081001 1972.964966 86.097 2442.666992 116.070999 1472.588989 120.081001 1695.208008 155.117996 272.204987 201.123001 969.741028 213.123001 796.732971 217.134003 511.916992 219.147003 340.343994 229.117996 358.902008 297.131012 12.306 303.201996 10.179 308.020996 1.173 END IONS BEGIN IONS SCANS=3841 PEPMASS=360.19199 CHARGE=1 COLLISION_ENERGY=0.0 62.84 8.218 78.192001 6.59 86.097 206.921997 91.055 19.617001 128.106995 207.179993 132.080994 28.329 146.059998 238.121994 159.091995 102.099998 188.070007 1025.196045 205.097 116.709999 220.457001 18.562 220.916 9.091 END IONS BEGIN IONS SCANS=3842 PEPMASS=360.23801 CHARGE=1 COLLISION_ENERGY=0.0 55.055 121.346001 57.070999 287.009003 78.822998 44.217999 83.085999 159.362 85.065002 373.664001 111.043999 45.817001 115.910004 41.452 193.593994 37.880001 219.358994 576.223022 254.292999 45.948002 275.536987 46.744999 284.248993 43.153999 291.746002 60.673 END IONS BEGIN IONS SCANS=3843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3844 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3845 PEPMASS=360.25299 CHARGE=1 COLLISION_ENERGY=0.0 50.905998 53.938 51.744999 28.990999 86.771004 37.543999 100.767998 31.271999 121.762001 32.798 129.809006 44.005001 158.985992 31.497 160.098007 35.869999 164.203003 38.606998 194.455002 36.359001 219.591995 157.182007 228.453003 33.568001 258.184998 176.218994 286.179993 804.60498 303.213013 77.364998 304.190002 380.182007 END IONS BEGIN IONS SCANS=3846 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3848 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3849 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3851 PEPMASS=360.827 CHARGE=1 COLLISION_ENERGY=0.0 69.07 1781.383057 81.07 3033.955078 95.085999 3850.589111 109.100998 2814.659912 121.100998 1627.741943 135.117004 2304.318115 191.169006 417.545013 219.360992 33.728001 219.895004 54.085999 222.199997 28.739 225.078995 651.340027 280.673004 2.016 280.895996 1.496 290.622009 2.412 END IONS BEGIN IONS SCANS=3852 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3853 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3854 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3855 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3858 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3859 PEPMASS=361.082 CHARGE=1 COLLISION_ENERGY=0.0 65.777 6.515 70.066002 233.005005 84.081001 32.929001 86.097 79.906998 110.070999 710.166992 123.079002 659.588013 124.086998 1062.083008 137.082001 27.625 201.104996 10.489 218.664001 16.177999 221.139999 51.744999 221.998993 10.596 249.134995 12.943 253.112 39.886002 279.13501 2.83 END IONS BEGIN IONS SCANS=3860 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3862 PEPMASS=361.13901 CHARGE=1 COLLISION_ENERGY=0.0 51.558998 16.841999 68.279999 26.16 70.078003 43.523998 74.042 18.157 86.097 58.751999 99.100998 27.601999 134.095993 44.356998 152.059006 113.097 178.074005 146.179001 185.106995 119.682999 199.123001 274.845001 200.095001 304.457001 213.102005 441.315002 227.117996 528.906006 255.112 1661.909058 273.122986 3938.385986 283.106995 1226.274048 297.148987 7.35 301.118011 2063.669922 315.132996 577.85199 325.118011 5.343 END IONS BEGIN IONS SCANS=3863 PEPMASS=361.189 CHARGE=1 COLLISION_ENERGY=0.0 68.200996 26.377001 71.050003 38.278 81.059998 154.662994 89.005997 96.238998 99.043999 76.742996 105.07 24.157 133.033997 22.672001 188.093994 238.477997 218.177002 574.387024 226.145996 598.580994 245.164993 988.28302 255.113007 495.503998 273.122986 1165.801025 287.139008 468.90799 301.117004 501.716003 325.190002 802.992981 329.186005 135.675995 343.200989 1594.859985 END IONS BEGIN IONS SCANS=3864 PEPMASS=361.16599 CHARGE=1 COLLISION_ENERGY=0.0 69.042 427.394012 93.07 418.575989 95.074997 470.112 107.085999 720.515015 119.085999 452.56601 145.100998 423.77301 157.100998 697.502014 159.093994 373.303986 173.095993 463.681 219.085999 559.315002 227.130997 452.877014 241.126007 593.25 255.134995 1026.980957 269.145996 1183.848022 297.147003 1498.089966 315.157013 1360.295044 325.143005 368.571991 END IONS BEGIN IONS SCANS=3865 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3867 PEPMASS=361.19699 CHARGE=1 COLLISION_ENERGY=0.0 50.456001 15.834 69.070999 26.896999 84.044998 108.025002 86.097 1211.754028 102.055 47.166 130.050003 86.556 148.061005 277.51001 186.149002 973.762024 214.143997 32.403 218.651993 67.709999 220.625 21.726 END IONS BEGIN IONS SCANS=3868 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3871 PEPMASS=361.22 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 70.514 59.772999 14.961 67.807999 24.652 69.07 34.264 103.428001 28.632 129.018005 1227.812988 134.298004 24.868999 139.001999 24.422001 157.013 115.634003 185.087006 365.675995 END IONS BEGIN IONS SCANS=3872 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3873 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3875 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3876 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3878 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3879 PEPMASS=365.72699 CHARGE=2 COLLISION_ENERGY=0.0 57.070999 5243.505859 71.085999 4391.323242 73.031998 2304.643066 85.100998 2008.612061 89.059998 19849.787109 133.085999 4832.603027 151.097 3674.794922 157.141998 111.355003 177.112 552.244019 195.121994 1439.061035 218.992004 90.482002 219.757996 43.306999 225.102997 274.471985 239.147995 20.246 283.174988 0.063 303.192993 74.684998 344.170013 0.093 END IONS BEGIN IONS SCANS=3880 PEPMASS=362.15701 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 857.64801 86.097 382.627991 88.040001 611.171021 106.050003 481.799011 114.092003 1256.207031 140.067001 296.039001 142.085999 419.731995 185.080002 87.650002 203.074997 952.348022 220.628006 26.798 221.076996 201.751999 225.059998 69.179001 END IONS BEGIN IONS SCANS=3881 PEPMASS=362.271 CHARGE=1 COLLISION_ENERGY=0.0 58.066002 638.039978 69.035004 664.33197 81.07 14.949 91.055 1573.145996 122.024002 23.976 122.453003 14.689 159.115005 11.569 184.964005 11.872 185.421997 11.932 207.173996 666.854004 222.682999 16.971001 225.108002 45.333 270.242004 199.061996 END IONS BEGIN IONS SCANS=3882 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3887 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3888 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3889 PEPMASS=362.30499 CHARGE=1 COLLISION_ENERGY=0.0 52.606998 5.415 55.055 5.459 57.070999 140.697006 67.055 16.648001 71.085999 92.175003 81.07 40.640999 110.059998 117.737999 141.126999 55.971001 148.112 5.641 166.121994 651.903992 218.082993 28.124001 222.184998 647.054993 225.113998 4.553 227.201004 34.286999 250.179993 123.876999 297.204987 3.561 303.194 13.76 END IONS BEGIN IONS SCANS=3890 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3895 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3896 PEPMASS=363.17099 CHARGE=1 COLLISION_ENERGY=0.0 81.07 560.067993 93.07 654.913025 95.080002 973.296997 107.085999 1600.484009 119.085999 1657.605957 121.086998 743.25 161.093002 739.317993 171.117004 1079.004028 187.112 507.294006 197.115997 505.386993 243.130997 853.616028 257.140991 1427.505005 271.153015 1895.515991 299.154999 2706.673096 317.165985 1832.894043 327.148987 783.856995 END IONS BEGIN IONS SCANS=3897 PEPMASS=363.147 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 400.045013 81.07 341.105988 83.050003 447.480988 93.07 383.740997 95.069 334.433014 109.069 650.40802 157.100998 652.987976 159.093994 709.583984 173.095993 317.871002 211.110992 576.333984 229.125 488.378998 243.126999 504.397003 253.121994 656.228027 257.122986 856.950989 271.134003 1472.293945 299.132996 1529.862061 317.144989 965.539978 END IONS BEGIN IONS SCANS=3898 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3899 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3901 PEPMASS=363.159 CHARGE=1 COLLISION_ENERGY=0.0 85.065002 136.279999 99.056 131.363007 103.022003 137.936005 142.085999 182.085999 145.085999 355.080994 159.059006 395.713989 175.052994 139.884995 184.097 162.059006 191.085007 211.494003 201.069 98.450996 243.115005 29.330999 244.117996 60.627998 261.127014 127.819 262.921997 3.69 285.126007 14.39 303.136993 769.830994 321.147003 20.459999 END IONS BEGIN IONS SCANS=3902 PEPMASS=363.164 CHARGE=1 COLLISION_ENERGY=0.0 55.194 8.169 69.028999 2475.741943 87.044998 895.025024 105.055 204.572998 131.070007 5.298 133.100998 5.076 155.070007 221.863998 173.080994 109.777 191.091003 47.058998 211.802994 5.255 220.296005 1.657 225.089996 6.137 303.20401 0.654 END IONS BEGIN IONS SCANS=3903 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3909 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3910 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3911 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3913 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3915 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3918 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3919 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3920 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3921 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3922 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3923 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3924 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3925 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3926 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3928 PEPMASS=363.18301 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 1048.473022 67.055 186.936005 75.027 363.128998 81.07 525.309021 97.028999 421.368011 145.031998 515.187988 147.117004 390.497009 153.459 16.944 163.042007 370.162994 214.337006 5.428 225.108994 69.403 243.138 15.538 257.119995 14.738 290.528015 12.151 END IONS BEGIN IONS SCANS=3929 PEPMASS=363.60001 CHARGE=2 COLLISION_ENERGY=0.0 57.070999 300.842987 59.049999 334.205994 87.044998 537.598022 89.059998 835.593018 103.039001 827.473022 133.085999 324.980988 163.095993 76.853996 177.091003 75.582001 182.921997 30.799 192.988007 30.205999 221.197006 54.351002 225.106003 50.792999 253.074997 71.016998 271.079987 15.841 279.053009 31.618 297.062988 41.303001 END IONS BEGIN IONS SCANS=3930 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3931 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3932 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3933 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3934 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3936 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3940 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3941 PEPMASS=363.625 CHARGE=2 COLLISION_ENERGY=0.0 70.065002 66.166 74.005997 55.293999 76.037003 224.511993 84.044998 1453.259033 86.097 987.690979 130.050003 1044.176025 132.102005 320.282013 143.117996 162.787994 199.070999 90.404999 221.128998 113.5 231.042999 640.442017 235.020004 133.742004 265.031006 57.673 290.115997 28.733999 292.131012 11.231 308.089996 23.610001 323.036011 1.372 379.563995 7.032 386.278992 8.289 391.072998 1.9 409.082001 6.754 421.174988 57.556999 429.356995 8.338 457.084015 1.265 468.154999 25.115999 470.417999 1.157 532.117004 7.653 533.018982 7.072 END IONS BEGIN IONS SCANS=3942 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3943 PEPMASS=364.16901 CHARGE=1 COLLISION_ENERGY=0.0 57.268002 11.301 60.081001 215.608002 67.042 130.850006 91.055 38.004002 121.011002 16.296 125.016998 689.098022 127.031998 26.208 135.065002 19.679001 182.082993 8.993 186.037003 7.139 195.091995 314.746002 196.098999 45.377998 229.078995 1290.589966 245.074005 21.152 261.105988 152.839005 273.069 9.855 304.196014 1.293 305.980011 0.971 END IONS BEGIN IONS SCANS=3944 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3945 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3946 PEPMASS=364.19699 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 92.588997 70.066002 333.266998 86.097 253.473007 95.060997 168.076004 115.086998 171.981003 120.081001 251.024994 157.097 97.474998 166.085999 189.578003 199.119003 145.518997 217.128998 928.416016 217.931 49.389999 219.501999 53.123001 220.813004 23.489 229.078995 15.605 303.19101 13.169 END IONS BEGIN IONS SCANS=3947 PEPMASS=364.211 CHARGE=1 COLLISION_ENERGY=0.0 69.07 73.433998 70.005997 71.223999 73.458 63.534 94.066002 734.867981 96.081001 337.239014 140.070007 790.461975 169.123001 107.365997 188.069 64.237999 208.906998 46.683998 224.199997 162.033005 225.070999 50.634998 228.110992 82.084999 END IONS BEGIN IONS SCANS=3948 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3949 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3950 PEPMASS=364.26901 CHARGE=1 COLLISION_ENERGY=0.0 57.034 1037.81604 59.049999 38.426998 97.065002 31.620001 99.081001 123.782997 115.074997 199.199005 140.595001 29.562 151.076004 35.526001 157.123001 174.791 198.119003 25.504 221.240005 52.221001 225.106003 52.442001 230.699997 30.296 END IONS BEGIN IONS SCANS=3951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3954 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3955 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3958 PEPMASS=364.737 CHARGE=2 COLLISION_ENERGY=0.0 69.07 63.611 70.028999 87.234001 84.081001 58.134998 86.097 953.184021 87.056 132.339005 132.102005 138.268005 143.117996 86.635002 155.117996 45.395 183.113007 160.388 192.651993 117.919998 212.091995 38.630001 228.169998 88.533997 240.134003 28.601 276.678986 79.817001 299.207001 42.098999 303.186005 7.989 316.234985 32.273998 325.221985 17.15 384.296997 149.615005 385.299011 7.54 412.290985 106.657997 455.333008 118.202003 456.339996 7.139 483.328003 111.665001 526.370972 9.428 569.374023 47.202999 570.38501 5.332 597.370972 84.822998 598.359009 83.382004 END IONS BEGIN IONS SCANS=3959 PEPMASS=365.15399 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 605.515991 83.050003 984.370972 107.085999 854.234985 109.067001 995.262024 119.085999 970.309998 157.100998 880.525024 159.104996 973.452026 171.112 918.028015 213.113007 1622.397949 241.121994 922.370972 255.128998 1765.994995 273.134003 1717.724976 283.128998 1882.246948 301.135986 3286.629883 319.145996 1335.969971 329.136993 972.747009 END IONS BEGIN IONS SCANS=3960 PEPMASS=365.129 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 95.056999 70.066002 260.118011 83.050003 144.813995 84.081001 223.990997 105.07 150.496994 135.080002 212.972 143.085007 282.992004 159.080994 176.278 185.095993 301.128998 199.104996 333.513 219.251007 251.742004 227.106003 514.312988 255.106003 596.174011 259.096008 216.059998 273.117004 522.518005 283.117004 97.585999 301.112 639.638977 END IONS BEGIN IONS SCANS=3961 PEPMASS=365.12701 CHARGE=1 COLLISION_ENERGY=0.0 57.661999 10.626 60.081001 37.040001 67.042 220.371994 70.066002 100.697998 120.081001 637.455017 125.016998 1135.89502 126.025002 201.738998 127.031998 127.934998 184.089996 933.245972 191.117996 209.755997 219.126999 182.936996 220.563004 117.462997 230.082001 83.497002 262.065002 1631.090942 301.109009 4.593 303.197998 58.623001 311.027008 6.257 319.122009 3.612 END IONS BEGIN IONS SCANS=3962 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3963 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3964 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3966 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3967 PEPMASS=366.07101 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 526.952026 69.07 678.973022 83.085999 683.491028 95.085999 211.837997 97.101997 660.814026 135.117004 334.722992 195.121002 34.504002 219.139999 31.474001 225.067993 248.779007 END IONS BEGIN IONS SCANS=3968 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3969 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3970 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3972 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3973 PEPMASS=365.207 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 32.221001 70.066002 63.388 86.097 48.255001 91.301003 144.653 142.791 12.986 147.091003 415.88501 149.080994 11.974 175.085999 40.07 187.123001 522.429993 218.414001 77.263 218.654007 35.977001 219.087997 49.833 231.149002 544.763977 279.498993 11.269 281.148987 761.544983 303.196014 70.139 309.144989 44.323002 END IONS BEGIN IONS SCANS=3974 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3975 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3976 PEPMASS=365.27701 CHARGE=1 COLLISION_ENERGY=0.0 51.099998 11.665 57.07 41.433998 58.066002 15.144 71.085999 20.912001 95.085999 53.960999 109.100998 46.564999 126.052002 1924.812012 135.098999 6.047 183.173996 59.828999 220.052994 12.892 220.576004 10.29 225.110001 16.281 240.231995 1330.128052 262.213013 1350.074951 301.338989 3.036 303.196991 13.303 305.04599 2.764 305.261993 2.923 END IONS BEGIN IONS SCANS=3977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3978 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3979 PEPMASS=366.20599 CHARGE=1 COLLISION_ENERGY=0.0 52.110001 56.103001 61.582001 75.410004 70.066002 322.808014 72.082001 111.813004 74.097 382.322998 86.097 455.106995 120.061996 101.927002 128.106003 80.25 136.076004 172.108994 185.393997 72.664001 191.085007 214.399994 202.108002 185.746002 219.850998 224.024002 225.110992 195.063004 END IONS BEGIN IONS SCANS=3980 PEPMASS=366.20599 CHARGE=1 COLLISION_ENERGY=0.0 51.008999 16.038 55.273998 9.085 70.066002 52.523998 86.097 61.903 103.022003 100.487999 114.055 389.515991 120.07 730.468994 149.074005 212.927002 159.059006 25.688999 174.057999 76.886002 191.085007 1112.587036 219.244003 41.368999 219.431 45.702 223.503006 59.646 231.042999 10.504 END IONS BEGIN IONS SCANS=3981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3982 PEPMASS=366.22699 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 307.60199 81.07 128.686005 95.066002 584.861023 97.065002 207.550003 107.085999 172.330002 154.121994 137.695999 160.112 124.822998 166.121994 190.160995 174.126999 130.464996 188.143005 124.353996 206.154007 640.677002 218.675003 71.662003 225.110992 35.249001 230.154007 18.686001 270.183014 18.618999 286.216003 13.9 END IONS BEGIN IONS SCANS=3983 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3984 PEPMASS=366.28299 CHARGE=1 COLLISION_ENERGY=0.0 57.07 94.963997 59.049999 267.381012 71.085999 192.341003 87.043999 279.039001 89.059998 229.714005 103.044998 491.085999 147.100998 101.672997 163.095993 219.932007 191.091003 31.075001 209.102005 26.603001 219.285995 54.876999 229.216003 11.313 END IONS BEGIN IONS SCANS=3985 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3986 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3987 PEPMASS=367.16 CHARGE=1 COLLISION_ENERGY=0.0 57.033001 3885.760986 59.049999 12030.723633 99.081001 535.02301 107.035004 717.237 115.074997 342.359985 117.086998 1381.63501 145.072006 829.247009 157.076996 1091.317993 173.078995 199.658997 219.031998 211.576996 225.093994 250.751999 243.138 151.106995 285.147003 247.942993 303.175995 611.252991 307.11499 202.858994 331.153015 6.56 END IONS BEGIN IONS SCANS=3988 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3991 PEPMASS=366.29999 CHARGE=1 COLLISION_ENERGY=0.0 53.787998 66.495003 54.592999 28.000999 55.055 25.110001 107.085999 411.992004 109.100998 393.040009 121.101997 113.223999 123.116997 382.347992 147.117004 107.487999 149.132996 1107.677979 198.315994 38.688999 215.130997 19.997 219.253998 76.790001 220.179001 593.88501 257.226013 21.686001 285.221008 366.872009 296.118011 24.518999 END IONS BEGIN IONS SCANS=3992 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3993 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3994 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3995 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3998 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3999 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4000 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4001 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4002 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4003 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4004 PEPMASS=367.13699 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 1371.339966 83.050003 592.890991 84.078003 561.575989 95.053001 556.103027 109.065002 1018.507019 157.100998 683.517029 159.089996 937.573975 173.095993 1416.104004 187.106003 930.530029 201.091003 934.729004 215.104004 2049.947021 229.113007 1781.847046 257.113007 2620.405029 275.121002 1004.817993 285.11499 2348.166992 303.121002 3378.49292 321.131989 616.856018 331.121002 1045.397949 END IONS BEGIN IONS SCANS=4005 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4006 PEPMASS=367.13599 CHARGE=1 COLLISION_ENERGY=0.0 57.034 51.176998 61.011002 201.117004 70.066002 146.403 87.027 431.075012 103.039001 983.268005 113.042 137.466003 121.100998 174.690994 159.115997 86.234001 183.119995 264.161011 211.113998 669.968018 224.009003 110.781998 225.113007 121.452003 229.110992 171.656998 END IONS BEGIN IONS SCANS=4007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4008 PEPMASS=367.13599 CHARGE=1 COLLISION_ENERGY=0.0 55.169998 26.893999 56.013 22.802999 80.757004 43.202999 82.303001 21.865 82.649002 20.306999 113.748001 20.73 174.554993 19.639 181.367996 16.948 195.063004 1162.498047 219.272003 83.144997 222.026993 22.914 249.957993 8.194 281.098999 1405.402954 END IONS BEGIN IONS SCANS=4009 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4010 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4011 PEPMASS=367.17401 CHARGE=1 COLLISION_ENERGY=0.0 56.161999 68.221001 59.049999 464.080994 95.072998 186.475998 107.084999 310.014008 119.085999 275.069 123.080002 283.792999 135.080002 257.902008 187.110992 47.366001 219.197998 101.620003 220.132996 115.253998 225.076996 172.490997 243.138 290.401001 257.140991 183.520004 285.14801 315.130005 END IONS BEGIN IONS SCANS=4012 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4013 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4014 PEPMASS=367.19699 CHARGE=2 COLLISION_ENERGY=0.0 54.154999 16.07 59.049999 13.188 70.066002 289.819 72.081001 310.184998 86.097 97.000999 122.070999 409.070007 128.106995 89.083 173.128998 107.842003 215.070999 12.569 218.317993 73.459 221.139008 276.286987 223.011002 31.011 249.134995 822.093018 291.135986 18.481001 305.295013 11.125 336.039001 11.364 349.122009 67.199997 418.210999 11.128 435.227997 12.913 464.834015 11.577 519.232971 10.734 532.281982 12.549 534.45697 12.229 562.593018 13.134 573.758972 12.227 END IONS BEGIN IONS SCANS=4015 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4016 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4017 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4018 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4019 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4020 PEPMASS=367.284 CHARGE=1 COLLISION_ENERGY=0.0 67.055 801.538025 69.07 84.755997 81.07 1076.47998 93.07 164.921997 95.085999 834.575012 109.100998 354.138 135.117004 138.822006 173.132004 94.990997 218.973007 8.939 220.375 50.810001 225.139008 41.966999 243.210007 39.533001 261.221008 38.714001 279.231995 56.573002 END IONS BEGIN IONS SCANS=4021 PEPMASS=367.332 CHARGE=1 COLLISION_ENERGY=0.0 55.055 41.159 69.07 116.777 83.085999 82.314003 93.07 72.102997 95.085999 57.099998 107.085999 90.362999 149.132996 139.996994 166.158997 139.417007 183.186005 1805.135986 184.169006 265.377991 225.106995 28.424 225.347 18.982 226.679993 16.684999 END IONS BEGIN IONS SCANS=4022 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4023 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4024 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4025 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4026 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4027 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4028 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4029 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4030 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4031 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4032 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4033 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4034 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4035 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4036 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4037 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4038 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4039 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4040 PEPMASS=368.315 CHARGE=1 COLLISION_ENERGY=0.0 55.055 52.199001 57.070999 32.388 69.07 136.479004 81.07 12.791 83.085999 107.085999 140.143005 56.798 142.158997 1294.977051 180.175003 45.075001 197.440002 9.249 210.184998 38.101002 211.291 7.206 218.268997 128.445999 221.119995 7.974 303.204987 30.860001 END IONS BEGIN IONS SCANS=4041 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4042 PEPMASS=368.31601 CHARGE=1 COLLISION_ENERGY=0.0 52.603001 70.383003 69.07 458.953003 70.033997 36.381001 72.311996 44.5 101.917999 36.912998 111.116997 237.158997 145.518005 45.709 193.121994 48.243999 195.139008 148.880997 198.888 50.339001 207.138 301.848999 225.070999 325.394012 249.184998 268.906006 259.242004 163.097 287.25 324.276001 305.247009 170.966003 313.911011 48.762001 END IONS BEGIN IONS SCANS=4043 PEPMASS=369.116 CHARGE=1 COLLISION_ENERGY=0.0 59.877998 32.528999 67.055 30.723 69.033997 35.652 70.066002 171.712006 84.081001 178.201004 111.043999 105.331001 161.085999 167.199997 175.074997 131.834 189.091003 133.662994 217.085999 214.856995 219.014999 308.377991 231.100998 109.775002 259.096985 253.270004 287.091003 167.567993 303.192993 78.429001 305.109009 275.117004 315.085999 72.053001 323.115997 29.188 333.098999 121.078003 END IONS BEGIN IONS SCANS=4044 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4045 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4046 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4047 PEPMASS=369.15302 CHARGE=1 COLLISION_ENERGY=0.0 57.93 32.037998 69.054001 93.167 83.050003 265.528992 109.065002 122.182999 119.085999 126.453003 135.080002 155.968002 147.080002 122.602997 159.117004 130.363007 173.095993 191.630005 203.106995 197.755997 218.785004 379.799988 241.121994 116.242996 259.132996 215.080994 287.127991 299.638 303.197998 111.343002 305.138 348.726013 323.158997 36.402 333.132996 101.946999 END IONS BEGIN IONS SCANS=4048 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4049 PEPMASS=369.22 CHARGE=1 COLLISION_ENERGY=0.0 55.055 427.837006 79.055 345.958008 97.101997 659.559021 107.081001 395.694 125.096001 734.215027 135.080002 283.089996 153.091003 105.780998 189.112 366.592987 219.087997 29.995001 222.119995 83.803001 222.292007 18.573 235.108002 62.235001 259.169006 15.748 277.181 14.723 281.152008 16.535 END IONS BEGIN IONS SCANS=4050 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4051 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4052 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4053 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4054 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4055 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4056 PEPMASS=369.297 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 187.440994 81.053001 168.964996 83.085999 258.658997 86.059998 432.066986 95.085999 68.038002 103.086998 95.225998 166.914993 55.728001 193.912003 39.209999 197.608994 54.006001 220.339005 171.154999 233.332001 62.759998 263.326996 34.626999 306.281006 252.395996 END IONS BEGIN IONS SCANS=4057 PEPMASS=372.23099 CHARGE=1 COLLISION_ENERGY=0.0 55.055 562.320007 57.070999 835.833984 69.07 642.419983 83.085999 1112.489014 97.101997 1091.417969 125.096001 557.455017 127.112 114.822998 185.035995 209.987 189.112 229.669998 219.199997 146.179993 225.102005 239.268005 265.687012 13.122 269.778015 12.777 303.290985 181.908005 309.149994 11.563 320.880005 7.868 END IONS BEGIN IONS SCANS=4058 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4059 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4060 PEPMASS=369.311 CHARGE=1 COLLISION_ENERGY=0.0 64.977997 34.007 69.07 34.303001 80.957001 164.873001 96.921997 49.530998 98.059998 59.801998 107.967003 39.067001 142.938004 60.692001 158.964005 7.742 219.526001 26.955999 225.091003 41.911999 234.404999 7.731 290.201996 5.898 303.182007 7.576 306.278992 2233.949951 307.381012 5.815 311.125 90.223999 323.304993 38.248001 END IONS BEGIN IONS SCANS=4061 PEPMASS=370.112 CHARGE=1 COLLISION_ENERGY=0.0 60.056 52.853001 70.066002 517.021973 72.081001 250.970993 84.071999 381.134003 110.070999 232.876999 129.102005 179.427994 136.061996 94.218002 173.095993 40.972 216.072006 39.214001 220.634995 78.809998 223.485001 75.990997 232.098999 63.073002 260.093994 54.626999 288.085999 46.918999 289.105988 112.158997 306.097992 205.940002 317.024994 39.922001 324.105011 39.66 END IONS BEGIN IONS SCANS=4062 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4063 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4064 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4065 PEPMASS=370.16299 CHARGE=1 COLLISION_ENERGY=0.0 54.59 54.145 70.066002 407.967987 72.083 201.082001 74.097 237.681 84.075996 384.164001 113.047997 88.210999 173.117996 87.592003 175.074997 84.360001 215.106003 190.572006 218.893005 708.439026 243.110001 269.144012 271.122009 228.839996 289.119995 942.224976 303.199005 119.32 307.125 462.569 317.127014 463.010986 334.131012 27.214001 END IONS BEGIN IONS SCANS=4066 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4067 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4068 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4069 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4070 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4071 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4072 PEPMASS=370.207 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 348.029999 59.049999 849.525024 70.066002 68.768997 81.07 139.561996 86.086998 1115.983032 89.059998 236.770004 145.100998 107.882004 153.304001 31.469999 219.199997 247.735992 220.190994 58.821999 225.110001 393.238007 229.123001 82.863998 247.132996 95.674004 289.136993 655.408997 303.196991 223.229996 307.153992 263.144012 317.138 311.705994 END IONS BEGIN IONS SCANS=4073 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4074 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4075 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4076 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4077 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4078 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4079 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4080 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4081 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4082 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4083 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4084 PEPMASS=370.29501 CHARGE=1 COLLISION_ENERGY=0.0 57.07 198.445007 71.085999 309.959991 85.101997 145.007004 89.059998 248.164993 95.085999 54.361 121.065002 454.832001 147.080002 21.115 165.091003 204.839005 197.438004 20.413 204.289001 20.105 219.910995 83.874001 225.042999 35.380001 227.128006 107.771004 270.778992 24.902 END IONS BEGIN IONS SCANS=4085 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4086 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4087 PEPMASS=371.103 CHARGE=1 COLLISION_ENERGY=0.0 73.032997 473.123993 80.055 404.951996 87.044998 384.287994 89.059998 7119.573242 102.068001 313.924988 133.085999 2818.083008 155.098999 64.042999 177.112 527.547974 219.776993 3.777 221.139008 44.580002 221.850006 45.708 225.054001 2.924 239.149002 56.150002 283.174988 47.417 285.007996 8.365 291.095001 25.715 303.188995 21.07 327.200989 88.793999 345.187012 0.429 436.356995 0.354 END IONS BEGIN IONS SCANS=4088 PEPMASS=371.10101 CHARGE=1 COLLISION_ENERGY=0.0 52.126999 227.149002 57.917 243.195999 73.046997 18619.712891 89.059998 2235.480957 91.057999 63481.039062 101.059998 1595.890991 129.056 1755.665039 147.065002 369.196014 167.054993 5539.190918 219.246002 21.665001 219.912003 1.822 225.052002 5477.211914 267.015015 29.941999 268.977997 6556.631836 283.029999 2.511 285.009003 26968.945312 299.062012 3605.103027 303.019989 9.444 END IONS BEGIN IONS SCANS=4089 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4090 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4091 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4092 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4093 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4094 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4095 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4096 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4097 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4098 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4099 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4100 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4101 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4102 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4103 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4104 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4105 PEPMASS=371.242 CHARGE=1 COLLISION_ENERGY=0.0 50.700001 23.544001 57.067001 31.913 71.050003 89.274002 89.059998 406.122986 91.057999 78.732002 111.042 92.569 133.100998 2631.990967 151.112 129.731995 153.091003 432.115997 173.132996 333.18399 175.130005 741.22699 219.264008 140.964005 229.121994 273.946014 241.158005 736.937988 259.058014 653.054016 283.204987 44.412998 303.192993 23.319 311.200012 63.319 END IONS BEGIN IONS SCANS=4106 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4107 PEPMASS=371.19699 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 156.218994 86.059998 187.692993 88.075996 373.136993 103.086998 176.794006 115.086998 782.52002 135.080002 107.738998 143.080994 2148.906982 147.080002 7.612 215.106995 14.906 219.841003 31.417999 221.483002 29.124001 225.056 25.004 241.121994 84.402 256.134003 475.127014 282.148987 15.064 285.009003 91.335999 300.158997 12.525 END IONS BEGIN IONS SCANS=4108 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4109 PEPMASS=371.22501 CHARGE=1 COLLISION_ENERGY=0.0 67.055 66.422997 81.07 657.447021 95.085999 394.928986 123.084 465.535004 141.091003 80.566002 147.117004 177.235001 213.768005 21.292999 END IONS BEGIN IONS SCANS=4110 PEPMASS=371.233 CHARGE=1 COLLISION_ENERGY=0.0 67.166 7.44 70.066002 43.708 88.075996 32.644001 89.059998 163.720001 91.057999 36.237 129.102005 46.324001 131.117996 3432.218994 147.078003 192.850006 165.091003 43.081001 213.126999 23.396999 223.112 27.466999 225.044998 5.62 226.098007 25.714001 241.121994 861.065002 END IONS BEGIN IONS SCANS=4111 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4112 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4113 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4114 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4115 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4116 PEPMASS=371.98599 CHARGE=2 COLLISION_ENERGY=0.0 63.679001 21.552999 70.066002 33.726002 86.097 160.542999 87.043999 120.666 89.059998 1757.70105 91.057999 124.056999 133.085999 907.768005 170.175003 17.673 177.110992 180.604996 217.783997 46.459999 219.651993 324.170013 239.149002 8.127 242.003998 8.504 285.009003 27.601999 297.076996 18.363001 298.989014 22.096001 303.197998 84.071999 560.39502 18.511999 END IONS BEGIN IONS SCANS=4117 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4118 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4119 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4120 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4121 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4122 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4123 PEPMASS=371.32599 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 521.875977 58.066002 194.628998 71.085999 482.05899 85.101997 290.720001 95.085999 304.363007 109.100998 186.598007 123.116997 53.495998 137.132004 57.652 191.106003 4.296 193.195007 24.971001 202.639999 3.275 211.205994 300.239014 218.102997 26.341999 221.177994 10.252 268.263 2529.858887 END IONS BEGIN IONS SCANS=4124 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4125 PEPMASS=372.72198 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 26.523001 63.153 19.243999 67.709 23.868 80.656998 20.201 98.985001 3702.445068 123.814003 39.292999 132.104996 85.538002 137.964005 19.271999 174.992004 859.039978 176.988998 134.677994 219.813004 78.310997 220.794998 296.631012 250.998001 136.056 255.231995 129.339996 285.480011 25.156 298.162994 16.125 303.200989 62.479 END IONS BEGIN IONS SCANS=4126 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4127 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4128 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4129 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4130 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4131 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4132 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4133 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4134 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4135 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4136 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4137 PEPMASS=372.16501 CHARGE=1 COLLISION_ENERGY=0.0 50.202 40.224998 53.514999 33.244999 59.049999 46.895 70.066002 297.303009 89.059998 292.833008 103.056 79.722 131.117004 800.796997 132.121994 209.572006 143.082001 44.772999 147.080994 58.784 203.106003 74.096001 217.113998 210.016998 219.326004 79.972 227.134003 178.483002 245.115997 395.747009 269.100006 228.104004 273.112 348.558014 291.118988 642.815979 309.134003 338.157013 319.117004 470.434998 337.127014 270.924988 END IONS BEGIN IONS SCANS=4138 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4139 PEPMASS=372.186 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 103.878998 70.066002 25.219 87.044998 130.792007 89.059998 95.630997 103.042999 1213.546021 133.085999 59.499001 147.065002 132.113007 163.097 37.426998 191.091003 38.372002 207.123001 31.759001 219.494003 12.686 219.716003 12.725 235.117996 28.004 273.113007 13.509 279.143005 40.033001 291.109009 19.667999 309.096008 5.138 END IONS BEGIN IONS SCANS=4140 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4141 PEPMASS=0.0 CHARGE=0 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293.100006 1357.607056 303.194 177.455002 311.110992 440.979004 END IONS BEGIN IONS SCANS=4172 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4173 PEPMASS=374.229 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 26.040001 57.862 16.226 70.066002 31.579 72.081001 243.968002 74.060997 1139.386963 86.097 220.229996 114.092003 288.785004 132.102005 176.996002 142.087006 115.893997 187.139999 157.612 215.139999 90.764 225.087006 60.366001 231.113007 16.631001 233.149002 245.186996 303.213013 27.513 END IONS BEGIN IONS SCANS=4174 PEPMASS=374.23199 CHARGE=1 COLLISION_ENERGY=0.0 67.055 35.618 81.07 93.196999 91.055 262.963989 95.085999 117.959999 105.07 39.973999 117.07 588.85199 131.085007 144.220001 169.100998 37.766998 183.117004 150.658997 197.132004 24.108999 199.832993 24.079 218.229996 112.308998 266.450012 25.313 283.204987 154.011002 301.216003 30.374001 303.21701 28.389 311.199005 38.479 END IONS BEGIN IONS SCANS=4175 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS 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END IONS BEGIN IONS SCANS=4183 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4184 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4185 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4186 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4187 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4188 PEPMASS=376.50699 CHARGE=1 COLLISION_ENERGY=0.0 50.904999 22.361 70.066002 4210.74707 72.081001 81.786003 84.054001 181.981995 86.097 2218.907959 116.070999 2453.616943 120.081001 3567.5271 175.110992 138.095993 185.091995 285.277008 196.061005 248.345001 217.110992 263.018005 233.156006 721.294006 235.123001 114.941002 263.139008 376.515015 299.100006 3.413 301.118011 23.389999 303.169006 45.858002 343.130005 3.359 402.214996 1.284 418.944 2.169 419.23999 34.070999 430.953003 1.348 516.289001 3.297 END IONS BEGIN IONS SCANS=4189 PEPMASS=375.13 CHARGE=1 COLLISION_ENERGY=0.0 51.576 6.438 70.066002 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761.838989 121.095001 706.090027 145.100998 782.721008 173.100006 525.033997 183.117004 435.088013 219.014008 1118.979004 241.123993 217.567001 269.152008 733.478027 283.160004 890.271973 293.144012 278.751007 303.196014 322.136993 311.166992 1200.852051 329.174988 941.213989 END IONS BEGIN IONS SCANS=4193 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4194 PEPMASS=375.17999 CHARGE=1 COLLISION_ENERGY=0.0 69.07 50.470001 83.050003 197.556 105.070999 75.411003 107.085999 141.522003 133.102005 56.803001 135.080994 161.195007 157.100998 130.113998 213.128006 144.871994 223.218002 60.709999 225.093994 52.301998 229.121994 44.338001 241.123993 51.731998 283.165985 42.882 311.162994 163.707001 315.158997 49.931 329.174988 96.286003 END IONS BEGIN IONS SCANS=4195 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4196 PEPMASS=377.08701 CHARGE=1 COLLISION_ENERGY=0.0 83.050003 715.02002 93.07 662.979004 95.070999 999.892029 107.085999 1225.21106 109.065002 771.452026 119.085999 811.226013 157.100998 904.440979 169.100998 494.444 173.095993 1079.233032 187.110992 454.621002 211.112 912.960999 225.117004 1249.57605 267.138 1824.938965 271.132996 867.952026 285.143005 2055.9729 295.132996 720.468018 313.141998 2749.751953 331.153992 1658.656982 END IONS BEGIN IONS SCANS=4197 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4198 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4199 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4200 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4201 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4202 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4203 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4204 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4205 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4206 PEPMASS=0.0 CHARGE=0 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35.898998 109.065002 135.229996 133.100998 107.750999 135.080994 104.445999 143.085007 114.007004 171.117004 140.261002 187.112 115.266998 203.108002 43.194 215.106003 44.535999 219.283005 125.224998 219.742996 67.235001 271.134003 40.243 285.14801 117.232002 303.194 123.931 313.143005 169.341995 331.153992 65.894997 END IONS BEGIN IONS SCANS=4226 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4227 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4228 PEPMASS=377.16101 CHARGE=1 COLLISION_ENERGY=0.0 55.055 50.366001 61.011002 603.453003 67.055 122.407997 81.07 416.70401 101.024002 446.549011 105.07 173.384003 119.085999 149.729996 147.087997 519.84198 149.026993 212.264008 185.098007 34.577999 195.031998 24.738001 225.059998 39.383999 235.016998 25.271999 END IONS BEGIN IONS SCANS=4229 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4230 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4231 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4232 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4233 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4234 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4235 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4236 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4237 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4238 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4239 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4240 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4241 PEPMASS=377.20801 CHARGE=1 COLLISION_ENERGY=0.0 59.673 60.331001 67.055 47.574001 81.07 124.929001 95.074997 229.195007 109.101997 128.819 121.100998 41.112 157.382004 34.734001 213.139008 165.365997 219.880997 109.824997 225.084 112.851997 226.147003 137.957993 241.132996 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179.440002 145.028 61.827999 177.054001 86.519997 205.050003 758.054016 219.796005 41.810001 221.044998 117.373001 227.106995 63.272999 276.122986 63.035999 287.089996 21.002001 297.113007 23.900999 315.114014 93.044998 END IONS BEGIN IONS SCANS=4273 PEPMASS=379.15601 CHARGE=1 COLLISION_ENERGY=0.0 83.050003 772.874023 95.074997 738.083008 109.065002 1148.116943 145.100998 873.174011 157.100998 1096.052979 159.097 866.244019 161.095993 755.875 199.110001 830.84198 218.981003 671.247009 227.108994 1516.579956 255.121994 958.13501 269.132996 2314.656006 287.139008 1742.925049 297.132996 1642.770996 315.141998 3111.465088 333.151001 1182.801025 343.145996 447.083008 END IONS BEGIN IONS SCANS=4274 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4275 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4276 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4277 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4278 PEPMASS=379.14999 CHARGE=1 COLLISION_ENERGY=0.0 55.331001 8.397 59.674 6.535 70.958 7.544 86.060997 6.644 101.024002 39.638 115.086998 8.037 138.091003 107.760002 147.059006 16.877001 165.102005 89.252998 190.110001 109.198997 207.113007 211.774002 208.119995 282.131989 219.113007 160.860001 261.122986 95.742996 273.123993 89.119003 283.108002 68.817001 301.118011 303.938995 319.127991 316.10199 END IONS BEGIN IONS SCANS=4279 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4280 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4281 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4282 PEPMASS=379.17499 CHARGE=1 COLLISION_ENERGY=0.0 81.07 102.677002 105.07 125.901001 107.085999 46.078999 109.065002 47.147999 131.085007 47.814999 133.100998 49.494999 171.117004 55.932999 173.095993 44.717999 177.091003 55.933998 219.615997 295.36499 231.139008 39.41 269.153015 130.537003 280.115997 82.189003 287.14801 120.842003 297.14801 122.341003 315.158997 171.617996 333.17099 136.052994 END IONS BEGIN IONS SCANS=4283 PEPMASS=379.17401 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 80.894997 81.07 183.699005 83.050003 104.597 107.085999 205.675003 119.085999 118.420998 133.100998 173.147995 135.080002 252.800995 159.117004 147.046005 177.091995 104.702003 203.106995 150.175995 220.242004 299.78299 227.143005 97.419998 255.136993 167.166 269.153015 279.856995 287.164001 101.292999 297.147003 190.242004 315.154999 437.369995 325.143005 123.335999 333.169006 27.471001 END IONS BEGIN IONS SCANS=4284 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4285 PEPMASS=379.24701 CHARGE=2 COLLISION_ENERGY=0.0 58.042 84.314003 73.028999 441.575989 80.055 474.903992 89.059998 2702.031982 102.068001 412.653015 133.085999 1275.192017 155.098999 111.261002 164.104004 60.542999 177.112 354.531006 199.117996 90.608002 221.138 45.808998 239.149002 20.419001 241.123001 27.716999 283.174988 32.118999 303.187988 38.875 315.147003 146.130005 333.13501 34.744999 343.153992 4.161 361.165985 8.545 459.278015 5.729 503.306 6.209 END IONS BEGIN IONS SCANS=4286 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4287 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4288 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4289 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4290 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4291 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4292 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4293 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4294 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4295 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4296 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4297 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4298 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4299 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4300 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4301 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4302 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4303 PEPMASS=380.168 CHARGE=1 COLLISION_ENERGY=0.0 64.883003 33.078999 68.68 26.249001 69.621002 23.157 80.335999 24.938999 84.036003 30.417 103.398003 27.382 221.686996 99.309998 221.987 55.561001 253.104004 256.587006 267.118988 91.287003 277.105011 1005.934998 304.07901 165.242004 333.117004 134.576996 END IONS BEGIN IONS SCANS=4304 PEPMASS=380.181 CHARGE=1 COLLISION_ENERGY=0.0 53.372002 17.662001 61.793999 12.29 70.066002 55.104 72.081001 280.937012 86.097 144.274994 118.085999 53.209 120.081001 1456.969971 142.085999 19.819 157.916 11.518 187.106995 425.351013 217.095993 151.384995 218.496994 47.161999 221.261993 29.791 233.113007 92.552002 235.106995 93.219002 263.101013 21.235001 END IONS BEGIN IONS SCANS=4305 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4306 PEPMASS=380.19101 CHARGE=1 COLLISION_ENERGY=0.0 54.376999 3.533 69.033997 1595.030029 87.043999 583.823975 94.055 2.549 105.055 149.563004 131.070007 5.448 155.070007 295.302002 173.080994 175.628006 191.091003 81.047997 219.177002 9.085 219.677994 14.457 241.106995 7.701 259.118011 25.826 277.127991 9.334 302.121002 12.487 303.192993 7.626 320.131989 14.543 END IONS BEGIN IONS SCANS=4307 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4308 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4309 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4310 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4311 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4312 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN 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END IONS BEGIN IONS SCANS=4323 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4324 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4325 PEPMASS=380.617 CHARGE=2 COLLISION_ENERGY=0.0 72.081001 275.778992 74.005997 326.821014 76.039001 480.763 84.044998 2066.279053 120.081001 5552.085938 130.050003 1586.203979 166.085999 433.386993 177.035004 867.864014 179.048004 266.747009 231.046997 1337.114014 233.082001 137.533997 235.020996 375.795013 243.042999 75.693001 288.065002 57.983002 303.190002 63.167999 308.091003 109.851997 328.130005 32.965 346.139008 13.486 355.074005 379.938995 363.117004 122.973 409.084991 66.678001 416.119995 2.928 435.135986 11.193 455.154999 133.746002 456.160004 2.313 484.118011 6.309 515.348022 1.346 538.125977 2.846 538.755981 0.848 557.223999 0.924 END IONS BEGIN IONS SCANS=4326 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4327 PEPMASS=381.05099 CHARGE=1 COLLISION_ENERGY=0.0 54.359001 139.449997 63.737 278.726013 76.723999 114.257004 83.114998 104.343002 89.775002 110.794998 100.967003 125.208 149.235001 103.5 161.554001 119.262001 225.063995 526.385986 END IONS BEGIN IONS SCANS=4328 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4329 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4330 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4331 PEPMASS=381.146 CHARGE=1 COLLISION_ENERGY=0.0 70.064003 1279.017944 83.051003 1096.625977 95.063004 890.208984 107.085999 1032.415039 109.067001 1021.682983 159.095001 968.244019 173.095993 985.702026 187.102997 1105.104004 215.104004 1038.512939 229.113998 1755.579956 243.113007 1647.197998 257.11499 1060.80603 271.122009 2900.738037 299.127991 2805.792969 317.125 3768.354004 335.132996 879.280029 345.127014 1446.765015 END IONS BEGIN IONS SCANS=4332 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4333 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4334 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4335 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4336 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4337 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4338 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4339 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4340 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4341 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4342 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4343 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4344 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4345 PEPMASS=381.24799 CHARGE=1 COLLISION_ENERGY=0.0 55.055 10.24 59.049999 1083.041992 81.07 12.984 103.075996 143.317001 109.065002 17.767 131.070007 401.010986 145.100998 33.917999 157.100998 13.458 217.123001 26.841 219.531006 27.518999 221.835999 14.356 271.169006 18.702 299.164001 33.779999 317.138 12.173 335.187988 9.598 336.152008 7.424 345.167999 11.899 END IONS BEGIN IONS SCANS=4346 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4347 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4348 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4349 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4350 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4351 PEPMASS=381.72601 CHARGE=2 COLLISION_ENERGY=0.0 55.662998 36.053001 56.703999 23.577999 64.606003 25.621 74.097 107.499001 86.097 82.730003 89.059998 1506.988037 133.085999 538.450989 140.371002 19.976999 147.431 18.6 177.112 258.652008 218.442993 98.468002 219.007004 107.042999 220.139999 29.625 222.751999 21.485001 225.139999 32.199001 283.174011 14.488 301.143005 92.681 303.207001 191.384995 319.153015 74.471001 329.138 73.740997 347.148987 110.581001 481.26001 146.300995 507.212006 17.558001 525.286987 393.343994 526.291016 9.297 569.312012 597.590027 570.315979 13.741 613.338989 77.447998 END IONS BEGIN IONS SCANS=4352 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4353 PEPMASS=382.17899 CHARGE=1 COLLISION_ENERGY=0.0 52.855999 8.73 60.081001 115.683998 84.044998 64.834999 95.050003 141.897995 126.025002 135.716003 127.032997 193.697006 153.091003 34.667 185.098007 1993.333984 186.106003 92.086998 201.087006 33.761002 220.662994 18.163 269.085999 28.049999 279.11499 30.011 296.118988 3.094 303.195007 6.842 334.075989 6.759 END IONS BEGIN IONS SCANS=4354 PEPMASS=382.19501 CHARGE=1 COLLISION_ENERGY=0.0 52.799999 80.046997 59.049999 364.851013 91.314003 49.137001 111.475998 29.25 113.747002 26.688999 117.055 161.667007 145.442993 51.108002 171.117996 27.031 173.097 29.603001 191.151001 61.910999 225.061996 206.554993 255.136002 29.105 273.148987 128.768005 283.101013 246.729996 301.143005 139.720001 319.153015 260.992004 329.136993 54.296001 END IONS BEGIN IONS SCANS=4355 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4356 PEPMASS=382.22101 CHARGE=2 COLLISION_ENERGY=0.0 69.07 35.264999 70.066002 26.653999 84.081001 284.246002 86.097 351.709991 120.081001 697.726013 129.102005 421.463989 141.070007 128.990005 159.076996 36.484001 166.085999 350.614014 177.102005 120.987999 223.108002 104.434998 225.046997 10.829 226.119003 102.919998 244.128006 58.533001 267.200989 6.633 297.154999 26.712999 303.209015 6.208 327.27301 6.513 339.203003 48.567001 352.945007 3.852 357.212006 30.278999 410.240997 54.727001 411.238007 1.997 428.248993 52.948002 468.984009 5.352 470.296997 3.922 END IONS BEGIN IONS SCANS=4357 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4358 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4359 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4360 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4361 PEPMASS=382.22299 CHARGE=1 COLLISION_ENERGY=0.0 51.175999 29.792999 54.786999 30.591 57.070999 86.175003 89.059998 188.475006 93.07 30.712 125.059998 30.627001 139.076004 109.448997 147.117004 43.320999 159.117004 23.540001 181.811996 29.979 217.121002 27.143 220.459 88.758003 223.862 37.915001 256.634003 30.778 273.184998 142.932007 286.15799 29.934 291.194 150.304993 301.179993 203.416 319.190002 50.428001 347.190002 465.135986 END IONS BEGIN IONS SCANS=4362 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4363 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4364 PEPMASS=383.871 CHARGE=1 COLLISION_ENERGY=0.0 54.175999 31.278 57.044998 602.752991 59.049999 7704.615234 97.065002 37.515999 101.097 74.989998 115.084999 437.502991 117.091003 1387.487061 173.154007 44.988998 175.130997 184.376999 219.615005 47.757999 220.416 22.454 225.091003 56.342999 275.127014 22.945 301.143005 2.585 303.15799 68.432999 329.138 2.26 END IONS BEGIN IONS SCANS=4365 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4366 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4367 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4368 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4369 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4370 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4371 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4372 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4373 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4374 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4375 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4376 PEPMASS=383.57199 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 391.979004 69.07 164.207001 71.085999 500.243011 73.047997 122.625999 85.101997 955.796997 89.059998 3637.990967 129.126999 107.220001 133.085999 1150.560059 177.112 165.522995 190.358994 56.737999 219.615997 51.561001 220.160995 47.305 220.806 46.007999 221.839996 35.637001 END IONS BEGIN IONS SCANS=4377 PEPMASS=382.66901 CHARGE=2 COLLISION_ENERGY=0.0 60.044998 80.648003 84.044998 398.375 86.097 351.333008 90.055 543.43103 102.055 426.950012 110.070999 114.121002 173.128006 231.936996 175.072006 79.458 201.087006 134.792007 203.065994 189.063004 218.914993 67.629997 219.156998 41.146 259.096008 13.158 288.065002 11.305 300.436005 14.655 303.196014 50.382 360.011993 12.327 365.131989 20.940001 415.144989 20.315001 END IONS BEGIN IONS SCANS=4378 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4379 PEPMASS=383.133 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 915.997009 83.050003 419.675995 84.081001 614.458008 95.049004 214.580994 109.065002 371.092987 159.080994 358.057007 185.097 318.433014 203.093002 319.324005 227.106003 394.996002 231.100998 636.059998 259.096008 343.20401 273.110992 934.507019 301.110992 1021.723022 319.113007 1020.711975 337.131989 430.812988 347.113007 226.996002 END IONS BEGIN IONS SCANS=4380 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4381 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4382 PEPMASS=383.16199 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1385.715942 69.070999 105.773003 74.627998 23.047001 81.07 56.194 95.069 86.188004 133.100998 34.505001 151.112 33.438 153.080994 527.171021 173.132004 191.042007 187.145004 3282.637939 221.472 50.879002 225.102005 37.671001 233.035995 466.65799 251.046997 175.419998 295.205994 277.562012 303.201996 30.254 317.674011 8.83 END IONS BEGIN IONS SCANS=4383 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4384 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4385 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4386 PEPMASS=383.20599 CHARGE=1 COLLISION_ENERGY=0.0 55.055 131.983002 67.055 81.684998 83.085999 373.424988 97.100998 191.925995 111.081001 183.278 125.096001 251.214005 157.085999 99.302002 175.095993 166.654007 189.112 185.589005 213.112 111.227997 218.925003 39.228001 227.128006 100.587997 231.123001 29.790001 END IONS BEGIN IONS SCANS=4387 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4388 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4389 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4390 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4391 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4392 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4393 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4394 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4395 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4396 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4397 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4398 PEPMASS=383.59799 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 623.190979 58.074001 97.651001 89.059998 581.770996 121.065002 679.195984 122.068001 197.130997 133.085999 103.841003 165.091003 202.951996 166.093994 94.136002 209.117004 8.842 219.147003 128.298004 219.436005 86.613998 233.190002 16.139 271.154999 28.563 272.157013 25.472 277.21701 6.14 END IONS BEGIN IONS SCANS=4399 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4400 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4401 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4402 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4403 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4404 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4405 PEPMASS=384.129 CHARGE=1 COLLISION_ENERGY=0.0 54.033001 49.463001 57.606998 37.039001 69.033997 37.845001 70.066002 400.819 84.072998 503.552002 129.102997 165.776001 160.266998 33.812 188.130997 31.67 219.615997 150.126007 220.664993 115.487999 225.070999 65.181 257.079987 111.853996 302.104004 122.085999 303.126007 177.164001 320.109009 317.315002 327.21701 34.075001 348.106995 136.535995 END IONS BEGIN IONS SCANS=4406 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4407 PEPMASS=384.19501 CHARGE=1 COLLISION_ENERGY=0.0 53.599998 69.113998 55.018002 276.760986 59.049999 272.022003 70.099998 121.281998 81.07 228.003006 100.075996 472.791992 145.100998 24.18 173.095993 102.196999 220.070007 322.970001 223.014999 103.223999 225.089996 381.381012 229.121994 191.686005 257.127991 326.20401 285.147003 207.733002 303.140015 1001.362976 313.125 99.391998 321.143005 407.263 331.139008 510.752014 334.575989 27.865999 END IONS BEGIN IONS SCANS=4408 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4409 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4410 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4411 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4412 PEPMASS=384.19699 CHARGE=1 COLLISION_ENERGY=0.0 50.508999 31.885 53.842999 23.785 70.066002 33.749001 104.053001 351.131989 105.974998 31.413 120.081001 735.512024 146.063004 298.421997 166.085999 848.416992 174.057999 151.559998 209.287003 37.828999 218.600998 163.996994 220.817001 60.220001 228.460999 23.283001 303.200012 33.291 END IONS BEGIN IONS SCANS=4413 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4414 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4415 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4416 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4417 PEPMASS=385.00699 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 473.834991 73.028999 867.73999 80.055 807.609985 87.044998 1393.009033 89.059998 5282.701172 103.039001 3285.486084 133.085999 2536.87793 177.112 307.803986 220.016006 124.146004 225.110992 89.43 231.110992 50.118 259.123993 100.263 287.122986 176.895004 303.187988 172.184998 305.123993 197.434006 323.131012 132.007996 333.118988 183.447998 351.128998 51.18 438.872009 0.8 476.282013 0.817 492.273987 2.994 542.973022 1.746 560.22998 0.446 562.866028 0.326 END IONS BEGIN IONS SCANS=4418 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4419 PEPMASS=384.27399 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 57.724998 56.592999 20.792 81.07 23.541 95.085999 161.992004 97.100998 101.620003 116.334 20.469 140.106995 1189.849976 158.117996 275.515015 188.251007 18.700001 219.781998 82.764 246.628006 27.489 END IONS BEGIN IONS SCANS=4420 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4421 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4422 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4423 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4424 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4425 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4426 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4427 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4428 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4429 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4430 PEPMASS=385.336 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1053.030029 69.07 1981.209961 81.07 2491.636963 83.085999 1747.965942 95.085999 2455.955078 109.100998 1064.728027 135.117004 504.675995 141.126999 36.895 161.132004 16.705999 163.147995 22.663 217.964005 15.354 218.914993 231.807999 219.330994 86.25 219.626007 14.152 225.080002 319.152008 301.289001 194.238998 303.269012 388.473999 319.299011 372.591003 321.313995 250.231995 335.292999 63.921001 END IONS BEGIN IONS SCANS=4431 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4432 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4433 PEPMASS=385.20599 CHARGE=1 COLLISION_ENERGY=0.0 52.405998 32.261002 55.418999 20.077 58.094002 121.662003 74.060997 43.854 99.088997 259.834991 117.101997 1416.25 129.102005 226.397003 145.097 2129.668945 147.080002 195.477997 159.059006 190.020004 213.067993 780.250977 219.395996 53.605 223.112 41.646999 241.121994 1144.609985 269.056 309.880005 293.742004 3.705 303.153015 382.050995 309.140991 3.357 325.118988 253.927994 340.364014 2.63 END IONS BEGIN IONS SCANS=4434 PEPMASS=385.147 CHARGE=1 COLLISION_ENERGY=0.0 52.550999 26.964001 55.263 23.83 59.049999 139.414001 106.441002 66.233002 109.026001 34.993 127.037003 72.542 127.963997 17.849001 142.097 70.055 195.063004 1370.562988 213.072998 1643.980957 219.447998 39.349998 222.324997 40.471001 223.552002 31.018999 281.098999 1582.857056 299.109985 607.437988 303.179993 0.79 END IONS BEGIN IONS SCANS=4435 PEPMASS=385.20401 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 180.216003 64.952003 14.476 70.906998 13.507 71.085999 140.835007 95.237 15.572 151.076004 214.639008 156.994995 93.230003 164.082993 500.511993 166.098999 358.955994 167.052994 24.518 213.057999 1085.258057 225.080994 99.022003 234.507996 18.584999 273.07901 131.087006 END IONS BEGIN IONS SCANS=4436 PEPMASS=385.207 CHARGE=1 COLLISION_ENERGY=0.0 73.028999 296.187012 81.033997 193.839996 83.050003 165.567001 87.044998 394.078003 89.059998 347.286011 111.043999 565.776001 155.070007 286.72699 159.082001 17.51 183.080994 19.594 199.091995 125.621002 220.871002 53.407001 222.041 29.191999 257.079987 62.188 303.084991 68.903 305.156006 57.865002 312.048004 17.554001 329.734985 16.856001 END IONS BEGIN IONS SCANS=4437 PEPMASS=385.21899 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 326.846985 72.081001 197.919006 84.044998 144.287003 112.086998 175.421005 115.086998 128.578995 122.071999 68.474998 181.097 113.239998 209.091995 213.468002 240.145996 59.054001 251.113998 126.810997 268.140015 122.218002 269.123993 59.771 286.151001 1165.660034 325.184998 10.474 326.17099 9.603 347.597992 2.551 351.166992 5.515 END IONS BEGIN IONS SCANS=4438 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4439 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4440 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4441 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4442 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4443 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4444 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4445 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4446 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4447 PEPMASS=386.05099 CHARGE=1 COLLISION_ENERGY=0.0 50.898998 11.823 70.066002 43.93 84.044998 191.837006 105.977997 792.61499 110.939003 676.565002 130.050003 109.124001 131.044998 368.690002 153.981003 278.264008 209.005005 123.710999 218.192993 59.613998 218.5 62.807999 239.981003 123.824997 257.006989 76.899002 267.406006 10.178 277.519989 9.962 END IONS BEGIN IONS SCANS=4448 PEPMASS=386.168 CHARGE=1 COLLISION_ENERGY=0.0 59.063999 580.773987 70.066002 1078.160034 74.097 517.398987 84.074997 788.85498 86.097 612.708008 89.059998 870.138977 133.085999 302.951996 171.106995 177.384003 173.095001 209.820999 217.115005 236.432999 219.610001 396.214996 225.072998 231.878006 259.118011 611.622986 287.122009 1109.001953 305.118988 2134.49292 323.119995 1041.791992 333.123993 1261.442993 350.125 7.412 END IONS BEGIN IONS SCANS=4449 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4450 PEPMASS=387.117 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 272.035004 72.081001 160.162003 84.067001 302.881012 110.071999 69.138 129.102005 57.029999 139.475998 47.558998 139.936005 47.346001 173.076004 95.939003 219.436005 379.455994 233.078995 62.355999 261.075012 49.346001 290.070007 49.070999 291.084991 48.193001 303.196014 189.936996 END IONS BEGIN IONS SCANS=4451 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4452 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4453 PEPMASS=386.181 CHARGE=1 COLLISION_ENERGY=0.0 55.527 47.819 70.065002 58.283001 74.097 52.255001 86.097 43.362 89.059998 39.952 91.166 44.669998 136.089005 27.863001 171.117004 36.212002 203.106003 47.537998 213.128998 55.075001 220.449997 380.641998 220.912994 46.541 233.119995 54.966 241.110992 189.959 287.127991 327.466003 303.196991 56.726002 305.127991 316.727997 END IONS BEGIN IONS SCANS=4454 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4455 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4456 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4457 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4458 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4459 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4460 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4461 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4462 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4463 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4464 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4465 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4466 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4467 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4468 PEPMASS=387.23199 CHARGE=1 COLLISION_ENERGY=0.0 55.055 705.046021 79.055 274.369995 83.085999 1018.692017 97.101997 995.68103 107.085999 300.781006 111.081001 208.641998 125.096001 965.146973 175.095993 185.791 189.112 477.014008 213.110992 36.368999 218.785004 97.901001 219.033997 58.688 227.126007 52.013 291.217987 4.511 295.130005 4.918 303.194 33.056 309.873993 5.222 319.598999 1.46 323.164001 6.827 END IONS BEGIN IONS SCANS=4469 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4470 PEPMASS=388.49701 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 185.046997 72.081001 176.024002 84.045998 423.088013 86.097 1118.635986 129.065994 321.654999 132.102005 339.196014 157.132996 59.080002 195.076004 144.893997 212.102997 260.716003 240.098007 219.475998 241.082001 71.431 243.132996 97.888 258.109009 56.747002 303.197998 15.206 342.933014 16.542999 371.19101 69.790001 END IONS BEGIN IONS SCANS=4471 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4472 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4473 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4474 PEPMASS=388.15302 CHARGE=1 COLLISION_ENERGY=0.0 50.723 67.956001 70.066002 793.10498 84.07 494.81601 86.097 196.572006 87.044998 167.526001 89.059998 193.927994 151.298996 28.966999 201.091003 106.047997 213.947006 28.032 218.264999 86.705002 220.951996 57.540001 225.005005 100.036003 261.092987 449.216003 271.095001 100.972 279.097992 135.813004 289.098999 1037.389038 307.100006 1173.026001 325.104004 315.566986 335.117004 400.372986 344.973999 28.16 END IONS BEGIN IONS SCANS=4475 PEPMASS=388.254 CHARGE=1 COLLISION_ENERGY=0.0 73.065002 41.813 87.044998 121.290001 89.059998 3094.685059 107.070999 56.841999 131.070007 22.451 133.085999 1310.91394 177.112 272.119995 195.121994 9.639 219.001007 1.575 221.138 20.875999 225.274994 4.072 239.147995 14.18 283.174011 19.472 290.346008 0.484 303.212006 1.501 307.118011 0.422 END IONS BEGIN IONS SCANS=4476 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4477 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4478 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4479 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4480 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4481 PEPMASS=388.61499 CHARGE=2 COLLISION_ENERGY=0.0 65.477997 30.101999 70.066002 261.401001 72.081001 131.488998 76.040001 241.964005 84.044998 1091.848999 86.097 172.748993 130.050003 691.192017 136.076004 536.219971 165.054993 230.505997 177.033005 369.261993 182.080994 237.925995 231.042999 257.901001 235.020996 165.671997 243.042999 161.811005 247.106995 60.561001 293.112 12.583 333.57901 8.981 344.122986 15.007 346.971985 13.5 355.074005 10.15 425.390015 19.208 558.008972 8.417 648.111023 16.802 END IONS BEGIN IONS SCANS=4482 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4483 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4484 PEPMASS=389.117 CHARGE=1 COLLISION_ENERGY=0.0 50.776001 18.204 56.198002 10.012 57.347 11.554 71.214996 11.827 122.057999 116.585999 137.057007 51.652 138.065002 103.749001 139.084 1097.047974 145.042999 17.447001 157.042999 119.450996 217.044006 251.052994 218.641006 38.136002 220.283997 39.166 222.772995 17.274 238.104996 777.460022 273.03299 41.467999 276.701996 10.831 288.648987 10.704 303.188995 10.78 307.114014 197.264999 END IONS BEGIN IONS SCANS=4485 PEPMASS=389.146 CHARGE=1 COLLISION_ENERGY=0.0 51.092999 23.950001 56.450001 16.752001 73.532997 16.801001 77.261002 18.103001 86.097 82.129997 120.081001 46.243 127.607002 23.518999 144.061005 19.775 184.820007 9.16 218.723007 52.665001 222.942993 33.731998 241.097 154.917999 244.097 85.639999 245.126999 72.521004 255.112 248.462006 283.106995 463.037994 298.108002 136.664993 311.10199 312.595001 329.113007 659.064026 344.113007 357.80899 END IONS BEGIN IONS SCANS=4486 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4487 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4488 PEPMASS=389.194 CHARGE=1 COLLISION_ENERGY=0.0 55.082001 154.910004 93.07 594.554993 95.083 752.541992 107.083 844.916992 109.057999 505.131012 119.085999 519.078979 159.100006 490.886993 187.113998 465.868988 218.501999 240.608994 225.080002 819.309021 255.138 255.479996 269.128998 267.765991 283.14801 368.066986 297.156006 742.734009 303.195007 269.428009 325.165985 1101.724976 END IONS BEGIN IONS SCANS=4489 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4490 PEPMASS=389.19299 CHARGE=1 COLLISION_ENERGY=0.0 70.478996 32.254002 77.024002 206.035004 106.065002 87.697998 119.085999 79.266998 132.044006 880.927002 135.080994 30.162001 208.059998 103.107002 209.132004 34.827999 219.078995 95.754997 220.257996 87.752998 289.334991 23.905001 297.183014 23.747 303.200989 41.59 END IONS BEGIN IONS SCANS=4491 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4492 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4493 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4494 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4495 PEPMASS=389.224 CHARGE=1 COLLISION_ENERGY=0.0 83.050003 123.128998 93.07 70.709 95.085999 79.815002 97.313004 93.988998 107.085999 130.341003 157.100998 124.417 161.095001 113.135002 217.061996 57.59 218.990005 354.817993 237.126007 54.460999 255.123001 97.745003 279.169006 42.097 283.152008 122.781998 303.190002 82.319 END IONS BEGIN IONS SCANS=4496 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4497 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4498 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4499 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4500 PEPMASS=389.23199 CHARGE=1 COLLISION_ENERGY=0.0 52.695999 31.746 57.001999 22.806 95.071999 59.826 107.085999 22.177 109.100998 52.626999 137.059998 96.469002 165.126999 1465.63501 207.138 629.176025 217.852005 98.686996 221.453995 38.604 227.091003 146.580994 284.369995 18.98 303.187988 28.718 END IONS BEGIN IONS SCANS=4501 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4502 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4503 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4504 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4505 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4506 PEPMASS=389.26901 CHARGE=1 COLLISION_ENERGY=0.0 52.775002 30.684999 54.109001 25.347 57.070999 181.207001 69.07 269.576996 71.085999 214.115997 75.730003 20.037001 144.871994 18.849001 149.024002 1864.991943 167.033997 125.542999 186.378006 18.959 218.987 42.143002 225.102005 66.872002 245.028 25.781 274.477997 10.692 END IONS BEGIN IONS SCANS=4507 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4508 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4509 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4510 PEPMASS=390.27899 CHARGE=1 COLLISION_ENERGY=0.0 57.07 36.248001 59.002998 6.501 71.105003 6.404 91.054001 10.473 117.07 1495.25 131.085007 186.886993 145.100998 122.666 159.117004 45.879002 162.091003 21.577 220.503998 15.141 225.072006 10.674 229.195007 6.722 END IONS BEGIN IONS SCANS=4511 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4512 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4513 PEPMASS=390.341 CHARGE=1 COLLISION_ENERGY=0.0 69.07 878.682007 81.07 873.906982 83.085999 757.237 95.085999 949.163025 97.101997 590.070984 109.100998 372.485992 161.132004 80.555 182.529007 32.429001 219.436996 346.554993 220.044006 21.649 222.184998 35.369999 224.393005 24.959999 225.076004 27.226 292.449005 5.012 301.289001 217.242996 303.194 7.457 END IONS BEGIN IONS SCANS=4514 PEPMASS=391.17001 CHARGE=1 COLLISION_ENERGY=0.0 95.075996 457.230988 107.085999 430.013 109.065002 294.092987 121.065002 324.760986 135.080002 346.627014 149.037994 415.748993 161.095993 191.153 222.007004 144.710007 225.121994 328.902008 229.121994 156.082001 239.134003 226.156998 253.123001 257.251007 281.145996 244.546005 285.13501 483.806 299.145996 571.296021 309.154999 467.348999 327.156006 897.622986 345.165009 398.765015 END IONS BEGIN IONS SCANS=4515 PEPMASS=391.16101 CHARGE=1 COLLISION_ENERGY=0.0 54.478001 32.523998 58.800999 5.092 70.066002 85.164001 84.081001 159.569 110.070999 987.146973 111.056 98.686996 129.102005 347.985992 153.065994 210.350006 181.061005 214.695999 198.087006 1314.942993 219.061996 100.981003 226.082001 305.135986 244.093002 56.324001 274.550995 7.73 293.596985 8.103 300.835999 5.823 END IONS BEGIN IONS SCANS=4516 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4517 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4518 PEPMASS=391.17401 CHARGE=1 COLLISION_ENERGY=0.0 83.050003 353.139008 93.07 354.695007 95.058998 233.126999 109.065002 516.802979 149.063004 298.087006 173.095993 402.604004 211.121002 408.747009 225.121002 406.194 257.127014 242.278 267.138 283.729004 281.153992 488.139008 285.140015 238.386993 309.14801 382.402008 327.161987 681.580017 345.170013 279.903015 END IONS BEGIN IONS SCANS=4519 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4520 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4521 PEPMASS=391.17499 CHARGE=1 COLLISION_ENERGY=0.0 53.397999 45.345001 81.07 121.123001 95.070999 126.004997 105.07 138.110001 145.100998 134.867004 157.100998 132.378006 173.108002 209.264008 211.128006 119.279999 219.529007 150.059998 220.112 158.873993 239.143997 53.563 285.148987 76.217003 303.191986 76.452003 END IONS BEGIN IONS SCANS=4522 PEPMASS=391.186 CHARGE=1 COLLISION_ENERGY=0.0 57.034 32.491001 69.033997 162.371002 71.049004 54.063999 81.033997 173.306 99.043999 120.966003 117.055 21.674999 132.570007 10.255 147.091995 20.577999 186.115005 13.394 219.061005 8.515 225.102005 37.02 241.128006 126.112 242.104996 540.737976 257.127991 1595.772949 285.541992 16.305 299.136993 14.476 337.14801 2.282 355.165985 15.2 358.151001 16.129999 END IONS BEGIN IONS SCANS=4523 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4524 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4525 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4526 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4527 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4528 PEPMASS=392.41699 CHARGE=1 COLLISION_ENERGY=0.0 63.490002 99.920998 69.070999 155.737 95.085999 220.348999 107.085999 208.903 121.101997 212.416 135.080002 179.404007 149.022995 68.995003 161.132004 56.509998 217.343002 41.044998 225.082001 256.402008 243.102997 40.458 249.569 61.106998 268.563995 89.332001 269.151001 96.545998 END IONS BEGIN IONS SCANS=4529 PEPMASS=391.22299 CHARGE=1 COLLISION_ENERGY=0.0 51.451 33.195999 55.155998 28.652 70.066002 56.903 72.805 60.025002 76.274002 25.448999 120.081001 37.588001 147.057999 50.808998 196.033005 21.535 203.080994 23.836 225.063004 113.978996 241.132996 365.57901 256.157013 231.867004 259.144989 229.007004 275.173004 1076.484009 285.122009 79.708 317.148987 82.857002 341.184998 145.546997 355.201996 18.917 END IONS BEGIN IONS SCANS=4530 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4531 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4532 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4533 PEPMASS=393.07199 CHARGE=2 COLLISION_ENERGY=0.0 50.359001 69.491997 57.070999 4362.038086 71.085999 3939.603027 73.033997 1780.524048 89.059998 13156.848633 119.086998 2742.219971 133.085999 3795.116943 149.024994 4407.744141 177.112 445.037994 195.125 1112.608032 219.076996 61.622002 225.087006 773.622986 239.147995 90.146004 290.194 0.991 295.333008 0.08 303.195007 154.210999 320.636993 0.119 372.028992 0.031 END IONS BEGIN IONS SCANS=4534 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4535 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4536 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4537 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4538 PEPMASS=392.24301 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 34.144001 69.07 35.419998 70.066002 1827.687012 86.097 1243.97998 104.053001 76.212997 116.070999 709.330994 136.076004 1390.340942 147.044006 20.226 188.074005 47.798 218.526993 59.332001 229.154999 684.885986 233.119003 140.649994 249.160004 290.140991 279.134003 48.848999 301.115997 11.566 303.194 34.907001 319.130005 10.811 361.138 13.647 411.246002 11.797 END IONS BEGIN IONS SCANS=4539 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4540 PEPMASS=392.27899 CHARGE=1 COLLISION_ENERGY=0.0 56.078999 17.084 57.07 48.056 74.097 40.786999 83.085999 18.048 113.058998 34.77 125.096001 18.485001 166.123001 268.020996 222.184998 806.64801 223.283005 26.063999 225.052002 21.246 244.134003 12.441 272.200989 54.249001 300.196014 288.408997 318.207001 210.731995 328.260986 12.27 END IONS BEGIN IONS SCANS=4541 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4542 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4543 PEPMASS=393.92899 CHARGE=1 COLLISION_ENERGY=0.0 54.805 151.076004 55.047001 101.655998 58.320999 35.650002 75.858002 118.641998 89.059998 2554.772949 133.085999 797.505005 151.095993 108.903999 154.320999 240.966003 172.662003 40.043999 195.123001 1040.01001 221.770996 305.29599 END IONS BEGIN IONS SCANS=4544 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4545 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4546 PEPMASS=395.94199 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1768.38501 71.087997 1563.182007 85.101997 900.737976 89.059998 9837.859375 133.085999 3405.13501 151.095993 492.901001 177.112 451.602997 195.123001 2163.928955 218.587006 37.296001 219.529999 268.703003 219.972 26.212999 239.149002 113.958 303.205994 46.990002 335.278015 0.717 END IONS BEGIN IONS SCANS=4547 PEPMASS=392.74799 CHARGE=2 COLLISION_ENERGY=0.0 58.042 101.606003 73.028999 394.773987 80.055 370.917999 87.043999 206.485992 89.059998 2062.521973 102.068001 293.397003 133.085999 880.916992 146.093994 57.700001 155.098999 76.864998 164.104996 14.018 177.112 213.231995 218.533997 12.428 219.048996 7.392 221.138 18.966999 239.147003 20.485001 283.165985 22.507 303.196014 41.174999 313.403015 3.57 329.154999 17.309999 331.15799 3.431 347.149994 2.872 357.173004 2.394 375.140991 2.067 427.670013 2.848 460.02301 4.86 505.17099 3.0 END IONS BEGIN IONS SCANS=4548 PEPMASS=393.151 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 360.119995 83.050003 456.781006 107.085999 377.571991 109.065002 741.344971 135.080002 490.484009 159.095993 394.300995 161.095993 540.346008 173.095993 396.915009 213.106995 571.096008 227.106003 416.753998 241.119003 837.59198 255.115005 963.866028 283.125 1484.307983 301.13501 894.127014 311.127014 893.171997 329.138 1606.307007 347.148987 300.365997 357.128998 567.424011 END IONS BEGIN IONS SCANS=4549 PEPMASS=393.159 CHARGE=1 COLLISION_ENERGY=0.0 52.75 76.948997 69.033997 290.766998 83.049004 213.320007 107.085999 352.268005 109.072998 463.015015 121.077003 155.042007 157.100998 154.591003 173.095993 381.531006 213.119003 561.22699 215.106003 104.632004 220.751999 191.438995 229.121994 118.873001 269.118988 456.71701 283.136993 617.632019 287.128998 180.865997 301.136993 315.963989 311.127014 296.988007 329.135986 599.383972 347.151001 200.158997 END IONS BEGIN IONS SCANS=4550 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4551 PEPMASS=393.12399 CHARGE=1 COLLISION_ENERGY=0.0 56.528 31.018 70.066002 369.811005 81.044998 212.738998 84.059998 270.897003 122.070999 2166.395996 123.079002 271.256012 139.098007 152.654999 167.093994 94.546997 220.184006 39.435001 223.533997 16.111 224.960999 17.695 225.222 25.309 227.037994 125.719002 301.115997 18.313 303.205994 12.444 329.114014 17.316 347.123993 17.357 371.390991 15.06 END IONS BEGIN IONS SCANS=4552 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4553 PEPMASS=393.15399 CHARGE=1 COLLISION_ENERGY=0.0 55.055 38.028999 83.050003 125.132004 89.059998 97.237 107.085999 98.608002 109.065002 53.808998 169.100998 110.549004 173.095001 109.278999 187.112 119.051003 199.110992 51.265999 225.108002 112.512001 255.136993 47.429001 259.104004 120.086998 269.117004 44.632999 283.131012 140.845001 329.136993 186.210999 331.152008 41.268002 339.121002 41.368 347.14801 42.09 END IONS BEGIN IONS SCANS=4554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4556 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4557 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4558 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4559 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4560 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4561 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4562 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4563 PEPMASS=394.129 CHARGE=1 COLLISION_ENERGY=0.0 83.050003 139.990005 107.085999 156.684006 123.080002 207.188004 149.095993 58.917999 161.095993 158.742004 171.080002 63.508999 187.100006 236.125 221.054993 120.342003 229.121994 52.688999 241.123001 43.584 257.134003 116.342003 285.149994 51.397999 303.161011 115.527 329.138 48.965 331.152008 70.472 END IONS BEGIN IONS SCANS=4564 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4565 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4566 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4567 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4568 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4569 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4570 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4571 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4572 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4573 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4574 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4575 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4576 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4577 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4578 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4579 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4580 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4581 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4582 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4583 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4584 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4585 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4586 PEPMASS=393.20901 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 134.376007 84.081001 86.115997 95.084999 32.888 98.301003 632.109985 171.100006 64.911003 175.074005 39.363998 221.166 90.066002 222.343002 59.345001 223.110992 40.609001 283.106995 206.505997 301.108002 100.260002 311.115997 135.186005 END IONS BEGIN IONS SCANS=4587 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4588 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4589 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4590 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4591 PEPMASS=393.26401 CHARGE=2 COLLISION_ENERGY=0.0 69.033997 22.325001 87.043999 116.514999 89.059998 633.466003 109.065002 24.233 133.085999 302.553986 145.100998 27.486 177.112 23.757999 203.106995 20.495001 225.117004 79.056999 229.121002 23.628 283.131989 77.417 287.128998 25.114 301.141998 29.738001 311.127014 82.935997 329.136993 148.531006 331.151001 99.181 347.145996 34.081001 END IONS BEGIN IONS SCANS=4592 PEPMASS=393.26401 CHARGE=2 COLLISION_ENERGY=0.0 78.492996 26.634001 87.043999 143.983002 89.059998 858.625 93.240997 18.924 133.085999 314.109985 147.057999 150.442993 177.113007 60.153999 190.992004 19.049999 219.570007 184.755997 303.196991 66.626999 304.833008 19.024 329.138 33.542999 331.153015 23.162001 452.016998 19.113001 557.968994 18.084 608.763977 18.993999 END IONS BEGIN IONS SCANS=4593 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4594 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4595 PEPMASS=393.30801 CHARGE=1 COLLISION_ENERGY=0.0 51.158001 28.295 56.749001 17.99 93.417 19.785999 101.737 16.826 116.455002 15.476 126.053001 1159.720947 152.757004 17.045 161.237 16.698 182.522003 17.847 182.817001 15.5 220.572998 135.600006 225.048004 20.315001 268.263 718.861023 290.244995 956.846008 303.19101 45.205002 316.47699 16.787001 335.303009 593.979004 END IONS BEGIN IONS SCANS=4596 PEPMASS=393.72699 CHARGE=2 COLLISION_ENERGY=0.0 56.944 36.787998 68.405998 28.535 70.066002 152.272995 86.097 384.778015 115.086998 38.292 141.065002 222.225998 147.076996 44.841999 157.134003 34.946999 159.076996 175.751999 187.070999 184.496002 218.975006 82.810997 223.132996 47.277 225.076996 91.054001 251.427002 31.379999 270.799988 26.256001 295.447998 27.562 303.200989 21.43 336.085999 16.660999 342.64801 26.607 354.252991 16.618999 416.26001 28.778999 484.632996 16.642 529.344971 83.471001 557.036987 42.577999 END IONS BEGIN IONS SCANS=4597 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4598 PEPMASS=394.17899 CHARGE=1 COLLISION_ENERGY=0.0 57.07 101.384003 60.081001 250.278 67.042 22.708 68.050003 11.707 125.016998 62.756001 126.025002 75.835999 127.032997 702.994019 185.098007 47.051998 186.106003 45.075001 218.841003 16.458 235.052994 646.984985 248.072998 19.601 264.105011 41.075001 291.115997 891.70697 307.110992 6.177 END IONS BEGIN IONS SCANS=4599 PEPMASS=394.23199 CHARGE=1 COLLISION_ENERGY=0.0 53.384998 24.785 55.563999 11.323 70.066002 39.181999 74.060997 42.487999 86.097 214.584 119.072998 43.122002 120.081001 310.585999 130.065002 58.014 134.095993 3298.875 175.085999 106.764999 190.110001 65.031998 218.031006 38.470001 218.205994 84.471001 233.149002 33.029999 235.115005 501.082001 263.139008 21.341 289.730988 8.453 END IONS BEGIN IONS SCANS=4600 PEPMASS=394.237 CHARGE=1 COLLISION_ENERGY=0.0 53.071999 12.102 59.379002 14.722 70.066002 37.82 74.097 1348.454956 86.097 109.920998 114.055 195.666 120.063004 188.141998 136.076004 21.031 149.074005 100.247002 191.085007 595.51001 202.528 12.503 218.350006 11.306 218.628998 232.561996 219.447998 38.124001 247.850998 13.55 276.669006 9.922 END IONS BEGIN IONS SCANS=4601 PEPMASS=394.258 CHARGE=1 COLLISION_ENERGY=0.0 57.07 164.716003 71.085999 266.791992 95.085999 173.996994 96.044998 839.968018 122.024002 368.449005 126.055 753.224976 144.065002 837.731018 155.143005 311.734009 192.100998 61.813999 203.878006 9.238 222.112 58.804001 225.089005 138.242996 251.199997 147.041 260.376007 6.289 281.720001 6.812 328.230011 6.853 334.238007 131.947006 343.161011 8.864 346.238007 1415.376953 350.270996 7.578 358.238007 22.802 END IONS BEGIN IONS SCANS=4602 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4603 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4604 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4605 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4606 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4607 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4608 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4609 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4610 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4611 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4612 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4613 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4614 PEPMASS=394.35199 CHARGE=1 COLLISION_ENERGY=0.0 50.591 72.000999 51.092999 54.541 56.271 195.737 60.032001 129.158997 63.803001 76.555 89.059998 16757.958984 130.787994 19.905001 133.085999 6476.245117 151.093002 144.466003 195.123001 6670.474121 207.229996 4.155 218.315994 1153.612061 225.076004 2764.291016 242.832993 3.678 295.537994 0.35 303.195007 0.327 308.855988 0.295 310.358002 0.315 325.432007 0.311 END IONS BEGIN IONS SCANS=4615 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4616 PEPMASS=394.35199 CHARGE=1 COLLISION_ENERGY=0.0 50.634998 409.891998 51.423 210.559998 51.679001 87.732002 54.217999 108.087997 55.601002 97.348999 89.059998 21442.193359 120.514999 30.902 125.029999 26.032 133.085999 8611.953125 191.606003 1.013 194.449005 1.026 195.123001 9418.327148 218.033997 155.153 225.076004 3786.794922 247.830002 1.016 266.403015 0.15 307.987 0.071 322.39801 0.069 322.636993 0.074 324.57901 0.079 327.375 0.071 END IONS BEGIN IONS SCANS=4617 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4618 PEPMASS=394.35199 CHARGE=1 COLLISION_ENERGY=0.0 57.07 90.870003 58.334999 22.606001 89.059998 1673.847046 107.070999 25.313 128.496994 23.424999 133.085999 637.948975 148.410004 25.312 150.108994 23.039 195.123001 603.151001 210.162994 24.83 215.445999 23.736 219.063995 1192.479004 230.804993 23.778 274.497009 30.351999 297.497009 21.915001 297.731995 21.205 302.839996 25.848 303.197998 126.411003 END IONS BEGIN IONS SCANS=4619 PEPMASS=394.35199 CHARGE=1 COLLISION_ENERGY=0.0 51.230999 91.232002 52.595001 104.484001 57.055 517.911987 60.571999 299.626007 72.18 149.371994 89.059998 5197.794922 133.085999 2094.51709 195.123001 2380.88208 202.770004 16.320999 203.238007 16.677999 223.970001 132.513 225.052994 242.625 303.195007 14.702 333.94101 13.51 END IONS BEGIN IONS SCANS=4620 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4621 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4622 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4623 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4624 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4625 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4626 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4627 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4628 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4629 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4630 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4631 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4632 PEPMASS=394.35199 CHARGE=1 COLLISION_ENERGY=0.0 52.382999 35.709999 71.425003 27.061001 89.059998 589.205994 107.070999 136.778 118.713997 122.459999 130.031006 51.361 133.085999 252.166 138.216995 53.875999 195.123001 249.416 197.425995 28.531 202.151993 77.725998 218.492996 319.050995 END IONS BEGIN IONS SCANS=4633 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4634 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4635 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4636 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4637 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4638 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4639 PEPMASS=394.35199 CHARGE=1 COLLISION_ENERGY=0.0 50.195 63.737999 57.483002 121.497002 62.088001 109.723999 74.264999 122.112999 89.059998 1613.149048 133.085999 659.715027 142.098999 48.398998 151.996002 36.530998 165.186996 37.283001 169.647995 35.293999 195.123001 660.823975 246.863007 121.660004 292.531006 46.683998 END IONS BEGIN IONS SCANS=4640 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4641 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4642 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4643 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4644 PEPMASS=394.353 CHARGE=1 COLLISION_ENERGY=0.0 57.513 47.153999 59.181999 34.655998 63.52 37.224998 89.059998 697.38501 89.945 38.636002 100.594002 41.175999 121.306 37.98 121.529999 42.042999 133.085999 348.911011 178.037994 48.188 195.121994 229.237 220.580994 397.408997 END IONS BEGIN IONS SCANS=4645 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4646 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4647 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4648 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4649 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4650 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4651 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4652 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4653 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4654 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4655 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4656 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4657 PEPMASS=394.73499 CHARGE=2 COLLISION_ENERGY=0.0 60.044998 138.408005 70.066002 168.753998 72.081001 112.089996 86.097 816.174011 87.056 24.308001 128.106995 99.400002 173.128006 819.895996 191.080994 144.703995 198.688004 17.226 201.123001 48.908001 219.076004 138.166 225.057007 52.560001 307.128998 239.621002 335.490997 9.684 345.338989 17.820999 350.213989 17.875999 416.174988 10.072 425.725006 14.705 442.674988 19.573999 586.098999 11.644 END IONS BEGIN IONS SCANS=4658 PEPMASS=395.13101 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 82.577003 84.044998 165.384003 86.097 239.654999 98.059998 118.584999 99.055 315.755005 102.967003 276.041992 142.085999 382.144989 157.042999 375.454987 173.037994 119.391998 184.097 263.626007 195.014008 182.024994 213.123993 86.917 224.837006 34.080002 225.061996 105.679001 271.096985 25.747 280.808014 25.639 END IONS BEGIN IONS SCANS=4659 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4660 PEPMASS=395.134 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 179.235992 70.066002 1009.755981 83.050003 194.746994 84.070999 312.57901 95.049004 308.338989 143.085999 301.360992 173.097 483.182007 201.091003 460.07901 215.106995 765.684998 219.824997 379.641998 225.085007 298.184998 243.102005 715.505981 285.104004 976.026001 303.143005 468.559998 313.109009 851.122986 331.117004 1179.421997 349.131012 162.550003 359.117004 245.882996 END IONS BEGIN IONS SCANS=4661 PEPMASS=395.159 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 319.579987 83.050003 568.049988 95.066002 593.828979 107.085999 442.743988 109.068001 701.791992 159.091995 387.677002 171.117004 343.128998 199.106995 463.761993 211.112 267.964996 215.106995 275.040985 257.115997 618.362 271.123993 577.182007 285.123993 973.513977 303.140015 250.184998 313.130005 1221.75 331.136993 1269.317993 349.147003 44.769001 END IONS BEGIN IONS SCANS=4662 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4663 PEPMASS=395.13699 CHARGE=1 COLLISION_ENERGY=0.0 54.244999 71.106003 61.362999 43.316002 70.066002 225.694 70.473 36.174 84.081001 113.903 119.085999 47.178001 157.052002 40.186001 197.097 55.619999 201.091003 149.302002 203.106995 48.250999 223.341995 52.443001 225.042999 141.009003 229.085999 118.852997 271.080994 132.953003 285.112 139.925995 285.957001 44.693001 303.127991 41.606998 315.085999 51.273998 331.122986 143.166 349.135986 40.672001 END IONS BEGIN IONS SCANS=4664 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4665 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4666 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4667 PEPMASS=395.17001 CHARGE=1 COLLISION_ENERGY=0.0 81.070999 53.472 83.050003 118.907997 93.07 168.365997 109.065002 300.737 123.081001 139.610992 133.100998 198.345993 159.093002 185.660004 163.074997 115.299004 219.014999 314.056 227.125 116.344002 229.123001 111.167 265.049988 184.395004 285.148987 229.016006 313.143005 312.118011 331.148987 383.411987 END IONS BEGIN IONS SCANS=4668 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4669 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4670 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4671 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4672 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4673 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4674 PEPMASS=395.64301 CHARGE=1 COLLISION_ENERGY=0.0 57.07 256.589996 66.913002 43.276001 68.741997 49.965 71.085999 311.609009 81.07 54.349998 89.059998 743.512024 133.085999 270.632996 151.091003 90.725998 156.880005 68.169998 182.162994 27.284 END IONS BEGIN IONS SCANS=4675 PEPMASS=396.16299 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 76.001999 72.182999 18.976999 86.097 59.889999 118.031998 642.262024 120.080002 24.986 147.057999 413.615997 175.054001 33.723 180.356995 24.076 185.294006 22.204 225.097 89.028999 237.070999 20.608 266.098999 369.529999 288.184998 24.862 321.38501 27.459 END IONS BEGIN IONS SCANS=4676 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4677 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4678 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4679 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4680 PEPMASS=396.194 CHARGE=1 COLLISION_ENERGY=0.0 50.319 19.516001 60.387001 12.644 70.066002 77.691002 95.050003 1107.624023 99.043999 384.915985 130.065002 85.649002 135.044006 131.464996 144.080994 104.019997 156.080994 42.071999 210.091003 150.873001 218.934006 69.013 219.785004 56.655998 224.106995 137.097 242.117004 338.351013 296.139008 152.600998 297.122986 19.976 303.196014 22.054001 364.378998 13.72 END IONS BEGIN IONS SCANS=4681 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4682 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4683 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4684 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4685 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4686 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4687 PEPMASS=397.651 CHARGE=1 COLLISION_ENERGY=0.0 50.808998 73.265999 52.528 32.464001 59.049999 3997.166992 74.097 104.872002 103.075996 587.247009 115.075996 37.826 117.091003 113.764 131.069 2842.5 201.125 36.306 215.112 44.307999 218.835007 960.825989 219.026001 63.005001 220.675003 111.831001 271.132996 168.977005 299.145996 348.102997 303.192993 567.02301 317.156006 937.492004 335.14801 321.656006 345.15799 75.773003 END IONS BEGIN IONS SCANS=4688 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4689 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4690 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4691 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4692 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4693 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4694 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4695 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4696 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4697 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4698 PEPMASS=397.116 CHARGE=1 COLLISION_ENERGY=0.0 53.330002 43.095001 57.257999 46.887001 70.066002 412.519989 83.646004 113.884003 84.074997 397.804993 86.097 48.714001 143.085007 108.174004 173.050995 185.0 213.089996 51.058998 220.884003 96.208 225.026001 220.535004 229.085999 51.938999 243.089996 201.714996 287.09201 49.716 315.109009 125.686996 319.531006 32.962002 333.10199 48.708 344.21701 37.321999 END IONS BEGIN IONS SCANS=4699 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4700 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4701 PEPMASS=397.14801 CHARGE=1 COLLISION_ENERGY=0.0 69.339996 43.647999 70.066002 186.0 83.050003 43.362999 84.081001 122.668999 109.065002 61.622002 137.059998 51.240002 159.098007 115.633003 173.095993 137.460007 201.091003 129.136993 213.091995 158.847 219.369003 148.501999 231.100998 55.096001 245.080002 131.938004 287.126007 76.130997 305.10199 52.804001 315.122986 59.275002 333.097992 51.756001 END IONS BEGIN IONS SCANS=4702 PEPMASS=397.164 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 258.628998 83.050003 295.722992 89.059998 170.354996 98.059998 182.0 109.065002 340.612 157.102997 312.278992 159.085007 231.862 173.095993 373.852997 189.091003 284.720001 227.106995 313.549011 241.091995 1050.993042 269.115997 259.234985 273.113007 251.378006 287.127991 658.260986 315.122986 539.366028 333.134003 541.47998 338.139008 6.011 END IONS BEGIN IONS SCANS=4703 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4704 PEPMASS=397.16699 CHARGE=1 COLLISION_ENERGY=0.0 50.681999 24.431 81.07 61.125999 95.044998 110.058998 105.07 709.322021 107.085999 7325.748047 121.100998 264.003998 133.065002 333.431 151.074997 713.864014 165.126999 992.236023 215.037003 470.687012 222.229996 15.986 222.987 29.357 225.072006 132.0 269.190002 73.251999 303.188995 2.59 315.196991 88.884003 327.089996 291.274994 END IONS BEGIN IONS SCANS=4705 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4706 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4707 PEPMASS=397.22198 CHARGE=1 COLLISION_ENERGY=0.0 55.055 262.927002 67.055 226.804001 83.085999 247.235001 97.101997 730.750977 107.085999 209.518997 125.096001 852.927002 153.091003 114.087997 171.100998 107.933998 189.112 647.538025 221.598999 10.574 224.522003 17.046 227.128006 387.144989 245.138 96.162003 274.536011 5.27 END IONS BEGIN IONS SCANS=4708 PEPMASS=397.24399 CHARGE=1 COLLISION_ENERGY=0.0 50.014 15.074 52.298 13.216 70.066002 1023.737 86.097 194.481995 98.059998 49.742001 115.540001 11.644 126.055 38.723 127.032997 55.764 183.149002 241.580994 185.098007 302.501007 187.106995 349.359985 211.143997 123.209999 219.938004 163.082993 247.921005 8.661 284.160004 279.651001 END IONS BEGIN IONS SCANS=4709 PEPMASS=397.276 CHARGE=1 COLLISION_ENERGY=0.0 57.07 23.910999 81.07 84.296997 93.07 82.709999 107.085999 140.126999 119.085999 230.802002 133.100998 311.803009 135.117004 488.394989 175.147995 484.738007 193.158005 75.434998 218.628998 77.781998 END IONS BEGIN IONS SCANS=4710 PEPMASS=397.379 CHARGE=1 COLLISION_ENERGY=0.0 50.665001 78.808998 67.055 334.098999 69.053001 129.272995 81.07 633.416016 83.085999 194.505005 95.085999 678.000977 109.100998 467.536011 151.779007 39.558998 217.962997 142.311996 219.039993 551.955017 238.712997 25.677999 246.014999 26.819 247.307999 34.908001 273.165009 28.493999 303.195007 425.048004 307.385986 26.99 END IONS BEGIN IONS SCANS=4711 PEPMASS=398.08499 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 29.152 55.612 9.283 70.066002 222.337997 74.005997 1404.352051 84.044998 388.596008 122.992996 244.279007 130.050003 866.205017 147.059006 100.769997 166.011002 997.578979 177.033005 807.827026 205.994003 208.544998 224.998001 34.620998 233.992004 119.225998 252.0 63.943001 268.04599 26.426001 269.035004 192.813995 290.248993 12.92 303.209015 22.605 END IONS BEGIN IONS SCANS=4712 PEPMASS=398.146 CHARGE=1 COLLISION_ENERGY=0.0 59.133999 80.294998 63.138 58.911999 70.066002 422.325989 84.081001 308.882996 110.067001 272.149994 113.747002 72.898003 131.701996 62.242001 170.854996 67.686996 207.464996 58.200001 222.822998 450.701996 315.385986 93.546997 END IONS BEGIN IONS SCANS=4713 PEPMASS=398.17401 CHARGE=1 COLLISION_ENERGY=0.0 56.514 124.121002 59.049999 48.227001 70.066002 375.428009 74.097 121.734001 84.081001 105.934998 109.116997 99.443001 119.065002 52.955002 159.117004 30.792999 215.106003 103.57 221.054001 184.539001 221.643005 108.598 229.121994 125.462997 257.118011 490.606995 271.132996 243.529007 289.127014 86.206001 299.122986 484.135986 317.136993 829.487976 335.148987 394.86499 340.467987 32.501999 END IONS BEGIN IONS SCANS=4714 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4715 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4716 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4717 PEPMASS=398.16299 CHARGE=1 COLLISION_ENERGY=0.0 53.862 60.417999 70.066002 281.138 74.097 63.710999 84.071999 276.108002 86.097 155.369995 97.065002 55.236 151.582001 51.294998 158.035995 55.775002 189.089996 47.591999 201.091003 62.924999 219.100006 61.335999 225.054001 282.144012 271.098999 157.302994 284.806 82.130997 306.105988 72.099998 334.091003 133.983994 END IONS BEGIN IONS SCANS=4718 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4719 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4720 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4721 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4722 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4723 PEPMASS=398.289 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 72.685997 57.808998 13.113 67.055 13.903 69.07 12.879 107.084999 16.378 109.100998 101.265999 137.095993 50.950001 154.123001 1281.609985 163.147995 13.017 172.132996 249.098007 221.080994 24.641001 221.901001 49.566002 302.54599 14.681 303.200012 18.329 END IONS BEGIN IONS SCANS=4724 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4725 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4726 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4727 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4728 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4729 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4730 PEPMASS=399.20999 CHARGE=1 COLLISION_ENERGY=0.0 50.488998 44.400002 57.07 74.707001 71.085999 310.028992 81.07 70.515999 93.07 122.764999 95.077003 264.846008 107.085999 188.636002 149.132996 108.042999 195.063004 414.979004 209.078995 365.437012 213.072998 784.788025 220.554001 77.795998 223.205002 34.798 227.089005 92.726997 281.098999 120.375 295.11499 633.275024 299.109009 630.008972 303.191986 22.333 313.126007 179.955994 END IONS BEGIN IONS SCANS=4731 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4732 PEPMASS=399.34601 CHARGE=1 COLLISION_ENERGY=0.0 50.396 201.639008 55.096001 632.797974 57.066002 8978.129883 71.085999 17951.337891 85.101997 9327.523438 101.059998 13026.856445 111.043999 10313.388672 129.054993 10813.707031 147.065002 4492.814941 213.084 0.385 218.912003 0.944 225.044006 4623.609863 238.966995 0.222 292.156006 0.201 296.295013 49.358002 303.196991 23.041 END IONS BEGIN IONS SCANS=4733 PEPMASS=399.25 CHARGE=1 COLLISION_ENERGY=0.0 55.055 606.314026 57.070999 1652.80896 71.085999 168.914993 83.085999 455.998993 98.985001 233.110992 101.093002 785.156982 129.054993 80.730003 143.009995 121.652 157.869995 14.157 199.074005 628.700989 219.854996 26.615999 225.113998 19.108999 243.100006 8.664 260.402008 1.919 285.136993 6.249 299.161987 52.84 END IONS BEGIN IONS SCANS=4734 PEPMASS=399.25601 CHARGE=1 COLLISION_ENERGY=0.0 81.07 383.886993 85.065002 721.64801 93.07 347.187988 95.085999 580.047974 107.085999 546.789978 149.132996 486.321991 163.147995 138.438004 181.121002 24.684 214.384995 21.594 224.546997 13.378 225.089996 177.479996 231.001007 22.843 277.063995 5.337 END IONS BEGIN IONS SCANS=4735 PEPMASS=399.255 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 284.477997 71.085999 141.802994 83.085999 132.981995 109.100998 126.667 111.081001 500.743988 121.101997 33.011002 139.074997 566.455017 167.143005 27.096001 195.164993 126.818001 223.856003 16.436001 225.061996 23.268 231.518997 20.24 END IONS BEGIN IONS SCANS=4736 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4737 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4738 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4739 PEPMASS=400.12399 CHARGE=1 COLLISION_ENERGY=0.0 50.731998 67.153 70.066002 317.617004 84.052002 388.645996 85.028999 68.839996 102.055 61.056999 122.071999 234.699997 140.095001 48.792 181.098007 63.463001 214.151001 55.73 225.016006 286.371002 254.113007 73.431 304.122009 85.330002 319.07901 136.537994 END IONS BEGIN IONS SCANS=4740 PEPMASS=400.177 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 944.070007 84.086998 555.664001 86.097 283.048004 87.044998 324.720001 89.059998 617.682983 103.039001 1334.265015 133.085999 131.917999 147.070007 88.474998 215.087006 267.569 218.882996 461.307007 219.953003 168.684006 220.718002 294.11499 225.059998 269.51001 273.11499 999.932983 301.118011 1838.401001 303.201996 121.330002 319.122009 1891.651001 337.127991 521.510986 347.119995 1237.337036 365.122986 162.445007 END IONS BEGIN IONS SCANS=4741 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4742 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4743 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4744 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4745 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4746 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4747 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4748 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4749 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4750 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4751 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4752 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4753 PEPMASS=400.306 CHARGE=1 COLLISION_ENERGY=0.0 54.944 9.556 57.070999 773.325989 69.912003 10.168 89.059998 654.848022 93.07 98.32 121.065002 754.758972 133.085999 229.985001 147.080002 67.619003 165.091003 421.806 177.110992 44.141998 209.117004 76.639999 220.259995 46.979 233.190002 69.455002 271.153992 441.843994 277.216003 40.030998 303.187012 5.816 311.294006 133.889999 END IONS BEGIN IONS SCANS=4754 PEPMASS=400.306 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 89.686996 73.028999 418.278015 95.085999 360.378998 107.085999 119.370003 109.100998 136.983994 135.117004 339.535004 153.126999 85.218002 157.085999 105.027 163.630997 22.976999 191.181 24.518999 219.856003 137.246994 225.085007 49.632999 END IONS BEGIN IONS SCANS=4755 PEPMASS=401.11401 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 35.848999 72.061996 69.265999 86.097 204.309006 88.022003 262.800995 99.056 415.334015 103.021004 280.009003 142.085999 518.77301 159.059006 1311.524048 175.052994 357.32901 184.097 518.137024 201.069 312.398987 218.296005 19.101 243.115997 67.366997 261.127014 228.121994 285.127991 47.500999 303.138 1170.990967 324.638 4.557 336.221985 4.807 END IONS BEGIN IONS SCANS=4756 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4757 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4758 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4759 PEPMASS=401.21701 CHARGE=1 COLLISION_ENERGY=0.0 55.055 371.437988 69.07 170.347 83.085999 1067.737061 97.101997 513.572021 111.081001 356.774994 125.096001 519.896973 157.085999 109.431 175.095993 337.536987 189.112 264.811005 213.112 65.597 220.854004 16.253 227.126999 79.568001 245.139008 9.312 291.213013 2.146 303.195007 4.766 END IONS BEGIN IONS SCANS=4760 PEPMASS=401.21799 CHARGE=1 COLLISION_ENERGY=0.0 53.783001 6.528 58.682999 8.433 70.066002 2367.407959 72.081001 476.733002 86.097 387.282013 130.065002 529.161011 132.080994 284.42099 159.091995 1495.563965 170.059998 2240.691895 215.139008 1908.787964 225.119003 244.917007 239.117996 179.014999 256.144012 130.737 258.161011 83.449997 267.112 78.549004 284.139008 52.890999 338.184998 32.373001 356.197998 0.253 359.265015 0.24 365.807007 1.607 383.205994 0.215 END IONS BEGIN IONS SCANS=4761 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4762 PEPMASS=404.10999 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 2458.846924 71.085999 2075.137939 85.101997 1318.100952 87.044998 910.513 89.059998 14323.473633 133.085999 5867.437012 151.095993 298.406006 177.112 988.27301 195.123001 1848.078979 218.811005 243.798004 220.182999 88.403999 239.147995 186.988007 282.029999 0.624 283.174011 13.711 303.195007 142.307999 309.179993 0.798 321.095001 0.229 339.15799 0.187 346.045013 0.093 370.891998 0.076 503.304993 0.104 547.328003 0.118 END IONS BEGIN IONS SCANS=4763 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4764 PEPMASS=401.272 CHARGE=1 COLLISION_ENERGY=0.0 57.07 128.921997 71.085999 105.495003 81.07 195.884995 95.085999 309.968994 133.100998 92.928001 135.117004 94.027 161.132004 322.615997 179.143005 175.776993 218.468002 75.057999 225.130997 51.450001 253.126007 49.612 271.135986 21.139 281.059998 12.09 303.195007 21.26 332.216003 13.034 341.100006 53.948002 END IONS BEGIN IONS SCANS=4765 PEPMASS=401.276 CHARGE=1 COLLISION_ENERGY=0.0 55.055 57.471001 55.243999 5.796 70.066002 26.070999 72.081001 1496.603027 86.097 102.408997 132.102005 44.974998 136.074997 6.624 143.117996 384.23999 171.113007 540.731995 218.393005 42.688 220.100006 12.159 220.358994 24.639999 225.158997 47.655998 231.169998 140.388 270.181 8.682 301.316986 3.311 END IONS BEGIN IONS SCANS=4766 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4767 PEPMASS=402.14999 CHARGE=1 COLLISION_ENERGY=0.0 54.804001 110.005997 70.066002 1792.343994 72.081001 246.065002 84.079002 1254.135986 86.097 256.446991 111.044998 125.758003 133.085007 124.287003 136.076004 51.110001 215.097 522.000977 219.479996 931.935974 220.789001 102.010002 231.102005 62.618 257.10199 567.377991 275.095001 955.932007 303.115997 1916.131958 321.105011 2307.506104 331.108002 279.997986 339.106995 283.993988 349.096985 651.416016 END IONS BEGIN IONS SCANS=4768 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4769 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4770 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4771 PEPMASS=402.23499 CHARGE=1 COLLISION_ENERGY=0.0 60.812 22.754 61.639999 21.301001 70.066002 169.016998 72.081001 682.948975 86.097 157.910004 87.056 147.815002 127.086998 162.145996 129.102005 99.524002 141.102997 234.643005 169.098007 191.356003 186.123993 718.997009 214.119003 103.015999 218.774002 52.558998 220.149002 63.166 225.035995 21.872999 291.472992 20.045 298.178986 24.031 END IONS BEGIN IONS SCANS=4772 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4773 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4774 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4775 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4776 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4777 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4778 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4779 PEPMASS=402.71399 CHARGE=2 COLLISION_ENERGY=0.0 60.044998 289.015015 70.066002 379.255005 72.081001 1669.349976 86.097 769.895996 88.040001 431.858002 130.050003 388.919006 159.113007 212.979996 172.042999 184.115997 175.070999 590.73999 203.085007 179.397995 219.113007 164.653 254.125 302.803986 261.089996 109.206001 271.151001 152.220001 303.205994 25.059999 327.144989 4.828 327.673004 5.084 370.21701 52.248001 372.839996 8.909 383.812012 4.716 420.266998 5.484 441.287994 5.681 486.273987 6.314 493.028015 4.867 501.304993 4.762 503.291992 445.97699 504.296997 7.303 559.817017 6.008 597.802979 4.242 599.687012 6.956 602.359009 94.07 END IONS BEGIN IONS SCANS=4780 PEPMASS=402.88699 CHARGE=3 COLLISION_ENERGY=0.0 84.081001 58.676998 86.097 515.505005 110.070999 138.569 129.102005 76.82 142.087006 21.104 143.117996 483.903992 187.108002 228.938995 219.498001 60.001999 225.128006 30.605 226.117996 105.796997 239.112 55.064999 251.151001 28.705 267.108002 25.773001 303.187988 22.483999 326.195007 24.885 352.130005 19.58 453.571991 17.59 544.661987 22.475 END IONS BEGIN IONS SCANS=4781 PEPMASS=403.383 CHARGE=1 COLLISION_ENERGY=0.0 62.223 97.747002 69.07 457.660004 81.07 189.531998 98.985001 101.662003 121.100998 253.602997 132.044006 126.264999 139.110992 157.837006 155.011002 111.594002 208.645004 72.662003 END IONS BEGIN IONS SCANS=4782 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4783 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4784 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4785 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4786 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4787 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4788 PEPMASS=403.20401 CHARGE=1 COLLISION_ENERGY=0.0 61.543999 9.045 63.317001 8.871 91.055 221.643997 105.033997 761.528992 107.085999 9.315 117.07 242.973999 134.097 10.957 152.106995 335.352997 203.908005 7.915 221.621002 21.948 224.104996 298.80899 233.914001 8.299 245.567993 7.401 291.518005 7.218 373.092987 26.263 END IONS BEGIN IONS SCANS=4789 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4790 PEPMASS=404.23199 CHARGE=1 COLLISION_ENERGY=0.0 52.625 88.019997 70.195 69.598999 81.07 237.867996 95.085999 246.828003 107.085999 104.335999 121.100998 235.694 163.112 212.912003 173.113998 137.115997 192.363998 64.139999 225.112 226.177994 END IONS BEGIN IONS SCANS=4791 PEPMASS=403.21799 CHARGE=1 COLLISION_ENERGY=0.0 56.501999 27.261999 70.066002 1493.993042 72.081001 255.039993 84.044998 28.516001 86.097 363.402008 102.055 180.535004 129.102005 62.094002 147.076004 142.425003 173.093002 26.132 220.485001 63.608002 220.996994 68.751999 225.014008 43.316002 229.154999 134.839996 END IONS BEGIN IONS SCANS=4792 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4793 PEPMASS=403.23199 CHARGE=1 COLLISION_ENERGY=0.0 51.821999 22.143 52.261002 25.125999 57.070999 56.682999 61.07 41.136002 62.952 24.106001 87.207001 40.279999 125.096001 24.365999 129.018005 2097.552979 139.001999 333.393005 157.013 739.820007 185.080994 903.817017 193.509003 15.058 213.268005 11.947 219.630005 239.009003 225.076004 172.514008 266.851013 20.802 293.959991 21.247 331.427002 12.118 344.80899 20.959999 END IONS BEGIN IONS SCANS=4794 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4795 PEPMASS=403.255 CHARGE=1 COLLISION_ENERGY=0.0 51.756001 28.290001 70.066002 169.875 72.081001 429.173004 74.060997 312.453003 84.044998 58.583 86.097 916.577026 149.046997 24.479 157.134003 203.988998 173.128998 80.295998 185.128006 224.276001 201.123001 136.108002 219.134003 180.837997 221.589996 60.874001 236.054993 27.752001 272.160004 29.594999 END IONS BEGIN IONS SCANS=4796 PEPMASS=403.255 CHARGE=1 COLLISION_ENERGY=0.0 67.209 13.229 70.066002 57.026001 72.694 9.583 74.060997 97.435997 84.068001 29.283001 86.097 1448.741943 132.102005 65.679001 142.123001 154.358002 143.117996 41.063 187.143997 376.320007 189.123001 222.705002 197.128006 153.136993 215.139008 149.783005 218.061005 63.400002 218.751007 18.554001 290.171997 8.566 295.640991 13.42 303.208008 17.945 END IONS BEGIN IONS SCANS=4797 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4798 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4799 PEPMASS=404.22101 CHARGE=1 COLLISION_ENERGY=0.0 51.556999 39.488998 55.981998 28.792 65.488998 23.51 72.018997 26.348 91.055 81.857002 105.07 548.453003 142.882996 24.368999 156.595001 24.263 217.100998 97.681999 219.080994 28.412001 223.261002 53.699001 231.279999 27.667 232.082001 32.856998 245.095001 256.513 295.147003 128.964005 295.89801 25.694 305.131989 29.174999 323.144012 447.407013 END IONS BEGIN IONS SCANS=4800 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4801 PEPMASS=405.177 CHARGE=1 COLLISION_ENERGY=0.0 55.055 590.406006 69.07 75.223 83.085999 278.959991 97.101997 1185.938965 107.085999 377.764008 125.096001 1032.750977 161.072998 113.833 189.112 671.755981 217.143005 212.945007 218.796997 281.334015 222.235992 79.178001 227.126999 287.272003 245.138 197.436005 296.002014 26.004 303.199005 67.310997 319.041992 4.771 322.40799 5.997 END IONS BEGIN IONS SCANS=4802 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4803 PEPMASS=404.30099 CHARGE=1 COLLISION_ENERGY=0.0 56.189999 65.474998 69.033997 395.95401 74.935997 47.77 96.044998 235.085999 97.028999 716.286011 115.039001 172.847 143.352005 83.906998 153.388 54.583 175.796997 43.473999 END IONS BEGIN IONS SCANS=4804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4805 PEPMASS=405.14001 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 88.039001 72.081001 28.437 110.071999 2176.427979 120.078003 57.955002 124.086998 33.487999 151.057007 90.135002 168.076996 3321.887939 196.072006 799.468994 214.082001 129.237 220.811005 9.642 221.681 32.008999 225.020004 2.432 286.570007 1.862 301.817993 1.721 303.164001 18.299 321.57901 1.877 325.130005 11.262 343.140015 56.542999 361.149994 3.702 END IONS BEGIN IONS SCANS=4806 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4807 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4808 PEPMASS=405.15399 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 52.525002 83.050003 124.839996 85.195 54.033001 105.07 81.333 137.095993 60.591 145.100998 129.682999 147.080002 203.832001 185.095993 164.365005 218.921997 142.914993 227.108002 59.888 239.106995 173.983002 253.104996 146.326996 281.115997 54.814999 295.13501 72.939003 303.199005 80.036003 END IONS BEGIN IONS SCANS=4809 PEPMASS=405.17999 CHARGE=1 COLLISION_ENERGY=0.0 50.865002 34.391998 81.070999 113.677002 95.064003 107.519997 107.085999 113.998001 109.065002 180.315994 119.085999 249.167999 147.080002 188.740005 173.095993 207.507004 211.112 119.021004 223.095993 210.906006 227.106995 111.882004 253.123001 117.003998 281.134003 59.521 295.132996 187.184006 299.144989 309.057007 313.143005 285.442993 341.161987 368.144012 END IONS BEGIN IONS SCANS=4810 PEPMASS=405.18701 CHARGE=1 COLLISION_ENERGY=0.0 55.055 248.046997 79.055 357.457001 97.101997 319.869995 119.085999 344.244995 125.096001 207.272995 133.100998 189.423996 161.095993 388.924988 163.033997 53.849998 191.029007 415.510986 221.404999 100.469002 225.141998 43.740002 248.662003 85.279999 297.38501 32.236 305.118988 29.865999 END IONS BEGIN IONS SCANS=4811 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4812 PEPMASS=405.19 CHARGE=1 COLLISION_ENERGY=0.0 51.061001 33.943001 51.799999 36.233002 83.050003 57.749001 93.070999 109.765999 109.065002 109.370003 119.084999 120.425003 121.080002 116.714996 161.095993 116.224998 187.033997 52.161999 197.132004 48.522999 201.091003 40.556999 218.811996 476.872009 281.152008 29.823 295.132996 38.688 299.131012 29.732 303.192993 112.960999 323.127014 53.951 341.175995 75.697998 END IONS BEGIN IONS SCANS=4813 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4814 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4815 PEPMASS=406.99399 CHARGE=1 COLLISION_ENERGY=0.0 83.050003 382.178009 93.07 396.154999 107.085999 425.731995 109.065002 242.830002 135.080002 337.992004 171.117004 363.963989 173.095993 467.299988 199.110992 211.772995 215.106995 210.011993 224.535995 181.404999 251.143005 89.024002 269.136993 344.274994 297.138 467.316986 315.152008 271.472992 325.143005 384.126007 343.154999 577.866028 361.162994 30.490999 END IONS BEGIN IONS SCANS=4816 PEPMASS=405.19 CHARGE=1 COLLISION_ENERGY=0.0 51.162998 39.483002 55.865002 32.889 66.388 34.573002 93.07 140.944 107.085999 151.942993 119.085999 149.828003 132.044998 57.546001 133.100998 55.18 157.102005 49.131001 161.095001 49.259998 215.106995 42.279999 223.692001 102.213997 225.123993 263.692993 229.121994 48.247002 281.152008 130.990997 295.171997 44.082001 323.162994 33.282001 327.15799 47.821999 340.13501 30.805 341.164001 216.684006 END IONS BEGIN IONS SCANS=4817 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4818 PEPMASS=406.64099 CHARGE=1 COLLISION_ENERGY=0.0 83.049004 174.960007 95.058998 178.309006 107.085999 212.449005 109.065002 182.764999 119.085999 210.815994 171.117004 112.810997 175.093002 125.591003 187.112 116.643997 219.360001 97.299004 220.182007 102.260002 225.128006 139.852997 297.14801 39.181 301.144012 94.762001 315.15799 124.697998 325.152008 194.798004 343.153015 144.701004 359.187012 50.543999 362.837006 33.370998 END IONS BEGIN IONS SCANS=4819 PEPMASS=405.19 CHARGE=1 COLLISION_ENERGY=0.0 105.07 66.184998 107.085999 44.375999 109.065002 116.677002 121.082001 128.421997 149.095001 46.258999 161.097 71.817001 173.095993 143.695999 209.132004 52.687 211.112 55.445 224.259995 66.527 225.046005 44.75 271.134003 46.604 285.147003 43.365002 295.170013 116.314003 299.128998 48.187 313.143005 121.575996 323.177002 198.578995 341.174988 139.856995 END IONS BEGIN IONS SCANS=4820 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4821 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4822 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4823 PEPMASS=405.19 CHARGE=1 COLLISION_ENERGY=0.0 59.139 52.007 73.292 39.23 107.085999 186.298004 109.065002 138.513 121.086998 143.179993 157.100998 127.362999 183.115997 64.494003 213.108002 136.604004 219.380005 154.082993 224.520004 96.799004 229.121002 52.277 295.167999 46.111 299.161987 124.138 303.205994 30.976 313.178009 130.880005 341.174988 160.634003 END IONS BEGIN IONS SCANS=4824 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4826 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4830 PEPMASS=406.543 CHARGE=1 COLLISION_ENERGY=0.0 53.558998 59.984001 54.971001 133.307999 81.07 293.057007 95.085999 175.628006 107.085999 275.557007 119.084999 181.263 135.080002 316.014008 159.106003 293.140991 175.112 164.996002 201.091995 62.981998 222.764999 255.970993 224.692001 70.712997 269.80899 61.702999 281.15799 48.653 315.196991 59.891998 END IONS BEGIN IONS SCANS=4831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4832 PEPMASS=405.23901 CHARGE=1 COLLISION_ENERGY=0.0 55.055 51.077999 69.07 54.598999 81.07 146.014008 83.085999 43.151001 95.085999 131.940994 121.100998 45.785 152.070007 150.201996 178.673996 28.426001 180.087997 1081.578003 199.630005 26.858 217.324997 23.815001 226.179993 36.589001 262.955994 24.973 285.337006 35.981998 END IONS BEGIN IONS SCANS=4833 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4835 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4836 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4837 PEPMASS=405.263 CHARGE=1 COLLISION_ENERGY=0.0 50.618 37.916 53.048 33.889 57.037998 394.76001 67.055 67.289001 71.081001 263.071014 78.244003 41.686001 109.100998 557.112 127.112 718.554993 149.022995 1415.932007 167.026993 57.620998 218.014999 58.153999 218.973999 142.348999 221.033997 76.781998 223.779999 6.869 247.154007 27.153 END IONS BEGIN IONS SCANS=4838 PEPMASS=408.02301 CHARGE=1 COLLISION_ENERGY=0.0 58.812 54.280998 70.066002 1030.359009 72.081001 1236.322998 84.07 843.034973 86.097 7677.995117 120.081001 3202.164062 129.095001 224.806 166.085999 676.650024 215.139008 267.596985 218.195007 179.755997 219.380005 278.292999 225.080002 341.174988 243.134003 167.102005 287.635986 5.103 291.07901 3.064 303.194 401.704987 316.549988 3.755 349.183014 24.542999 356.842987 2.218 363.109009 2.041 373.825989 3.088 572.76001 1.69 581.445984 2.688 604.494019 2.341 END IONS BEGIN IONS SCANS=4839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4840 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4842 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4844 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4845 PEPMASS=406.353 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 538.75 59.049999 428.738007 71.085999 502.897003 73.028999 283.087006 85.101997 243.666 103.075996 334.824005 137.304001 32.042 146.923004 28.447001 202.156006 70.723999 203.981003 35.685001 212.136002 157.113998 225.063004 123.106003 231.432007 37.247002 315.234009 31.709 END IONS BEGIN IONS SCANS=4846 PEPMASS=411.05301 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 2885.600098 69.136002 227.516006 71.085999 2883.225098 73.052002 347.441986 85.096001 1094.343018 89.059998 16161.875977 133.085999 5653.365234 157.158997 38.532001 177.112 232.826004 195.126007 3452.625 218.645004 170.246002 225.106003 741.330017 239.147995 288.549011 279.720001 3.824 283.230988 58.450001 303.199005 213.826996 325.921997 0.386 357.424988 0.183 359.566986 0.04 END IONS BEGIN IONS SCANS=4847 PEPMASS=406.38901 CHARGE=1 COLLISION_ENERGY=0.0 50.397999 48.183998 55.055 225.673996 57.070999 347.959015 71.085999 299.283997 85.100998 186.259003 101.096001 404.389008 111.228996 24.975 158.240005 21.530001 171.175995 34.473999 218.046997 168.378006 218.410004 26.683001 219.436005 78.232002 243.231995 38.013 258.726013 32.182999 END IONS BEGIN IONS SCANS=4848 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4849 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4851 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4852 PEPMASS=407.16901 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 32.507999 89.059998 30.356001 93.07 89.116997 95.058998 156.972 103.039001 183.253998 147.080002 120.035004 159.080994 113.862 173.095993 173.675003 189.091003 120.929001 215.106003 99.084999 218.895004 336.14801 220.356995 77.713997 283.131989 92.910004 297.148987 93.349998 301.143005 97.483002 303.201996 94.785004 315.14801 166.399994 343.153992 218.804993 361.162994 105.487999 END IONS BEGIN IONS SCANS=4853 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4854 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4855 PEPMASS=407.17001 CHARGE=1 COLLISION_ENERGY=0.0 69.044998 189.281998 107.084999 134.479996 119.085999 140.75 121.100998 54.497002 123.081001 55.888 157.100998 158.770004 187.110992 140.084 201.091995 48.852001 203.106995 47.605 221.628998 92.205002 223.348999 62.884998 269.144012 200.740005 283.132996 46.722 297.14801 49.014999 301.144989 42.022999 325.141998 138.365997 329.919006 54.945 END IONS BEGIN IONS SCANS=4856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4858 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4859 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4860 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4863 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4864 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4865 PEPMASS=407.189 CHARGE=1 COLLISION_ENERGY=0.0 52.495998 11.823 70.066002 43.763 84.081001 25.698 101.793999 34.716999 109.065002 30.184 121.065002 11.904 147.080994 9.814 173.059998 10.971 187.076004 10.651 222.360992 13.066 223.110992 10.397 239.087006 24.511999 251.108994 9.81 269.115997 11.492 297.114014 33.452999 315.126007 9.531 336.009003 9.693 345.143005 9.386 349.183014 1583.333984 END IONS BEGIN IONS SCANS=4866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4868 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4871 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4872 PEPMASS=407.952 CHARGE=1 COLLISION_ENERGY=0.0 51.712002 71.898003 55.055 61.686001 62.705002 60.557999 69.046997 137.744995 81.07 176.570999 107.085999 146.589005 123.081001 197.246994 145.100998 184.539001 173.095993 154.557007 210.429001 46.796001 218.067993 345.304993 223.149002 39.785999 242.246994 39.476002 303.190002 78.508003 END IONS BEGIN IONS SCANS=4873 PEPMASS=407.228 CHARGE=1 COLLISION_ENERGY=0.0 53.856998 4.368 57.070999 153.475998 71.085999 166.561996 78.968002 90.189003 106.961998 41.702 108.977997 115.556 136.972 921.921021 164.966995 50.897999 182.977997 419.082001 218.826996 21.044001 225.701004 3.952 251.151001 4.848 END IONS BEGIN IONS SCANS=4874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4875 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4876 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4877 PEPMASS=407.27899 CHARGE=1 COLLISION_ENERGY=0.0 50.911999 15.697 57.070999 119.676003 69.07 273.114014 71.085999 158.115997 74.102997 11.356 111.116997 89.584 133.065002 10.907 149.022995 1150.840942 155.188004 9.525 167.033997 42.759998 213.406998 9.701 220.097 33.183998 225.070999 18.299999 255.014999 12.022 259.177002 14.36 END IONS BEGIN IONS SCANS=4878 PEPMASS=407.29999 CHARGE=1 COLLISION_ENERGY=0.0 57.034 2297.288086 59.049999 586.382019 81.07 165.850998 97.065002 21.195 99.081001 243.884003 115.074997 170.729996 157.121994 154.806 169.158997 96.572998 175.110992 18.198999 219.888 75.922997 220.337997 65.806 274.657013 18.268999 END IONS BEGIN IONS SCANS=4879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4880 PEPMASS=408.19199 CHARGE=1 COLLISION_ENERGY=0.0 50.408001 20.172001 50.889999 19.358 70.066002 124.832001 86.097 85.434998 107.049004 164.835999 114.055 30.561001 130.065002 453.30899 144.080002 23.660999 147.044006 381.906006 222.091003 321.872009 225.095993 62.814999 236.106995 71.387001 248.106995 126.667 262.106995 38.554001 END IONS BEGIN IONS SCANS=4881 PEPMASS=408.21701 CHARGE=1 COLLISION_ENERGY=0.0 50.291 27.171 70.066002 30.229 86.097 26.996 120.047997 78.893997 132.046997 27.031 145.085999 327.026001 159.057999 327.234985 175.052994 81.315002 184.095993 105.357002 191.085007 273.295013 225.106995 149.992004 244.119003 30.337 251.576996 24.163 261.125 121.453003 303.136993 1035.71106 308.397003 30.503 308.949005 22.981001 320.256989 27.721001 321.147003 14.398 345.148987 9.126 END IONS BEGIN IONS SCANS=4882 PEPMASS=408.22299 CHARGE=1 COLLISION_ENERGY=0.0 54.956001 34.162998 58.946999 34.573002 62.269001 42.401001 69.033997 1590.312988 87.043999 544.382019 112.261002 35.981998 155.070007 507.045013 158.621994 37.152 173.080994 343.763 191.091995 39.115002 219.522003 65.688004 222.832001 112.720001 225.084 58.025002 245.585999 37.661999 259.804993 46.214001 303.209015 150.757004 317.884003 33.063999 END IONS BEGIN IONS SCANS=4883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4887 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4888 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4890 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4895 PEPMASS=409.12399 CHARGE=1 COLLISION_ENERGY=0.0 54.459 22.469999 58.785999 14.659 62.466999 12.212 70.066002 136.403 86.097 270.088989 120.081001 35.056999 136.063995 8.788 160.776993 7.772 171.501007 9.001 221.289001 90.330002 224.733994 12.979 225.082001 82.109001 243.076004 106.050003 285.087006 515.827026 289.080994 490.072998 313.082001 787.888977 331.09201 1794.977051 349.102997 842.093018 359.087006 180.057007 377.096008 10.304 END IONS BEGIN IONS SCANS=4896 PEPMASS=409.14899 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 72.804001 81.07 117.57 83.050003 103.984001 109.065002 121.051003 123.081001 107.264 135.080002 54.964001 159.080994 54.676998 197.095993 52.847 213.110992 131.268005 215.106995 115.852997 219.403 137.509995 219.820007 128.636993 275.127014 36.973 281.117004 36.889 299.118988 245.039993 303.200989 128.891006 317.138 86.486 END IONS BEGIN IONS SCANS=4897 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4898 PEPMASS=409.14899 CHARGE=1 COLLISION_ENERGY=0.0 52.799 36.737999 69.033997 73.611 83.050003 189.283005 99.043999 74.528 105.07 151.270996 109.065002 214.975006 157.100998 178.065994 159.080002 234.376999 187.085999 167.100006 189.091003 169.447998 219.804001 250.190002 229.121994 230.863007 281.117004 309.018005 285.112 278.852997 299.127991 405.97699 327.122986 270.766998 345.134003 341.537994 348.901001 22.497 363.144012 21.593 373.128998 101.634003 385.942993 20.643 END IONS BEGIN IONS SCANS=4899 PEPMASS=409.14899 CHARGE=1 COLLISION_ENERGY=0.0 52.724998 69.541 70.066002 184.533997 83.050003 109.531998 84.067001 96.724998 109.065002 38.102001 159.080002 158.919006 173.095993 138.847 197.095001 130.214005 201.089996 133.014008 215.106003 131.576004 219.203995 127.032997 225.031006 121.594002 271.112 106.900002 285.114014 41.021999 299.121002 293.92099 327.122009 201.798996 345.13501 223.557999 END IONS BEGIN IONS SCANS=4900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4902 PEPMASS=409.16599 CHARGE=1 COLLISION_ENERGY=0.0 65.362999 41.924999 69.052002 88.026001 97.065002 109.263 99.044998 35.666 109.081001 122.588997 146.035995 36.359001 157.102005 36.286999 163.076004 41.872002 171.117004 37.82 177.091003 42.941002 219.302994 375.699005 229.121002 44.589001 239.106995 38.645 241.123001 38.438999 299.127991 113.513 303.15799 168.328003 327.131012 196.223999 336.447998 29.410999 345.131012 104.838997 END IONS BEGIN IONS SCANS=4903 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4909 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4910 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4911 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4913 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4915 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4918 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4919 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4920 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4921 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4922 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4923 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4924 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4925 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4926 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4928 PEPMASS=410.25299 CHARGE=1 COLLISION_ENERGY=0.0 62.466 43.803001 65.487 24.726 95.085999 30.879999 96.044998 284.481995 98.065002 29.742001 126.055 50.873001 133.100998 29.059999 144.065002 394.431 201.363007 27.627001 207.173996 1421.442017 220.365005 51.463001 222.395996 68.376999 222.923996 58.740002 225.184006 94.386002 263.682007 28.962999 267.194 27.879999 303.204987 19.958 344.221008 47.639999 END IONS BEGIN IONS SCANS=4929 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4930 PEPMASS=410.88901 CHARGE=1 COLLISION_ENERGY=0.0 76.833 120.528999 81.07 47.896 139.033005 159.550003 143.647995 97.287003 195.026001 409.272003 219.337006 315.411011 225.087997 59.882 239.100006 219.723007 280.626007 47.842999 281.100006 309.261993 298.975006 45.061001 303.197998 168.283005 END IONS BEGIN IONS SCANS=4931 PEPMASS=411.12799 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 98.961998 70.066002 127.068001 83.050003 131.292999 84.081001 43.263 89.059998 49.409 109.065002 44.175999 125.059998 42.271999 185.097 54.664001 189.091003 111.297997 213.091003 103.813004 218.977997 145.123001 219.544006 83.864998 259.096008 53.539001 283.106995 189.438004 301.108002 143.757996 318.230988 36.012001 319.118988 40.667 329.101013 52.900002 END IONS BEGIN IONS SCANS=4932 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4933 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4934 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4936 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4940 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4941 PEPMASS=412.46301 CHARGE=1 COLLISION_ENERGY=0.0 55.636002 45.574001 70.066002 359.053986 71.060997 102.348999 86.083 453.490997 102.967003 162.919006 118.031998 755.107971 147.052002 2743.431885 166.983002 147.636002 193.035004 134.292999 195.014008 221.595993 212.039001 34.598999 222.166 20.256001 225.087006 340.778992 281.098999 338.412994 283.083008 600.473022 303.192993 15.378 314.330994 14.848 329.93399 13.01 339.813995 16.525 END IONS BEGIN IONS SCANS=4942 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4943 PEPMASS=411.164 CHARGE=1 COLLISION_ENERGY=0.0 52.154999 43.630001 69.033997 51.452999 81.07 51.455002 95.050003 58.012001 119.085999 53.931999 123.081001 146.692001 135.080994 160.511993 157.100998 49.987999 159.080002 52.445999 221.078995 52.692001 221.699005 70.112999 227.145004 45.577 229.123001 50.008999 245.117004 115.773003 269.117004 147.716003 301.140991 47.316002 329.139008 199.625 333.856995 67.463997 END IONS BEGIN IONS SCANS=4944 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4945 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4946 PEPMASS=411.20599 CHARGE=1 COLLISION_ENERGY=0.0 55.935001 373.901001 71.93 105.110001 72.938004 197.574997 90.947998 268.289001 129.970993 48.530998 131.987 199.565002 147.981003 153.425003 151.977005 215.031998 212.048004 35.889 225.080002 124.535004 227.912994 40.941002 249.078995 85.893997 END IONS BEGIN IONS SCANS=4947 PEPMASS=411.25601 CHARGE=1 COLLISION_ENERGY=0.0 67.055 252.177002 79.055 54.425999 81.07 317.842987 93.07 225.279999 121.100998 456.964996 135.117004 210.048996 145.100998 147.052994 163.112 115.486 199.796005 17.679001 225.106003 75.084 247.968994 22.677 END IONS BEGIN IONS SCANS=4948 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4949 PEPMASS=412.08401 CHARGE=1 COLLISION_ENERGY=0.0 76.022003 143.533997 84.044998 128.395996 86.005997 136.087997 105.000999 82.93 132.011002 419.985992 136.972 162.703003 171.022995 114.957001 180.014008 123.114998 189.033005 314.446014 217.028 168.223007 222.503006 25.256001 255.695999 26.306999 283.44101 27.179001 END IONS BEGIN IONS SCANS=4950 PEPMASS=412.10901 CHARGE=1 COLLISION_ENERGY=0.0 51.708 26.597 58.457001 19.625999 61.959999 20.725 74.005997 450.108002 84.044998 140.460007 87.027 45.117001 130.050003 271.932007 137.009003 136.205002 145.061005 26.045 177.033005 370.315002 180.026993 248.108002 220.085007 41.221001 225.009995 30.679001 248.003998 61.460999 END IONS BEGIN IONS SCANS=4951 PEPMASS=412.14301 CHARGE=2 COLLISION_ENERGY=0.0 57.856998 32.804001 71.317001 27.323999 72.969002 24.318001 76.040001 128.537003 84.044998 646.387024 130.050003 404.191986 158.026993 23.084999 177.033005 287.113007 182.082001 83.867996 201.112 106.030998 218.748993 87.845001 223.061996 54.601002 225.141006 30.212999 276.382996 16.481001 284.246002 21.459999 303.200989 20.691 347.122986 199.348999 348.130005 524.947021 349.13501 100.581001 394.251007 29.275999 END IONS BEGIN IONS SCANS=4952 PEPMASS=412.18399 CHARGE=1 COLLISION_ENERGY=0.0 57.571999 49.353001 63.908001 37.653999 70.093002 254.787003 83.050003 205.763 97.0 51.695999 100.728996 39.321999 155.108994 32.050999 157.102005 49.060001 167.070007 44.412998 195.119003 33.268002 219.899994 478.049011 225.091995 86.077003 267.102997 33.998001 285.131012 132.134003 299.278992 47.411999 313.143005 241.074997 331.140015 467.985992 341.140991 61.505001 349.144012 162.796997 359.127014 130.822006 END IONS BEGIN IONS SCANS=4953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4954 PEPMASS=412.16101 CHARGE=1 COLLISION_ENERGY=0.0 52.917999 46.432999 70.066002 279.062988 84.081001 188.990997 86.097 51.285 99.043999 41.453999 136.076004 41.577 162.343994 38.481998 186.227005 47.212002 211.128998 118.039001 224.078003 56.272999 225.029007 67.500999 227.106995 129.408005 285.113007 45.353001 287.126007 43.167 313.126007 162.865997 331.117004 184.421997 END IONS BEGIN IONS SCANS=4955 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4958 PEPMASS=412.194 CHARGE=1 COLLISION_ENERGY=0.0 54.535 50.903 55.771 35.305 85.066002 45.902 115.649002 40.202999 117.230003 40.851002 121.797997 41.202 145.078003 357.625 157.044006 195.968994 184.095993 44.412998 195.061996 155.524002 218.093002 809.827026 231.686005 40.782001 284.821991 34.488998 END IONS BEGIN IONS SCANS=4959 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4960 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4961 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4962 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4963 PEPMASS=412.298 CHARGE=1 COLLISION_ENERGY=0.0 51.889 57.400002 54.657001 74.957001 57.034 267.828003 59.049999 3880.174072 109.065002 89.306999 117.083 1283.890991 175.132996 239.091995 199.050995 119.737 201.110992 105.811996 219.391006 63.207001 219.703003 35.41 220.998993 54.687 285.14801 123.442001 303.174011 144.229996 313.143005 246.695999 331.153992 334.18399 349.162994 224.544006 359.14801 37.889999 END IONS BEGIN IONS SCANS=4964 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4966 PEPMASS=412.19699 CHARGE=1 COLLISION_ENERGY=0.0 51.876999 48.499001 55.019001 80.496002 74.097 135.973007 99.043999 46.089001 106.880997 108.794998 109.100998 43.791 113.059998 40.000999 119.085999 39.985001 217.104996 134.951996 219.582993 122.172997 222.910995 266.149994 225.128998 42.521 271.132996 221.705002 285.14801 42.761002 303.174011 176.645996 313.144012 199.376007 331.144989 433.532013 349.156006 313.768005 END IONS BEGIN IONS SCANS=4967 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4968 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4969 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4970 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4972 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4973 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4974 PEPMASS=412.26901 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 122.551003 71.085999 263.459991 81.07 208.834 96.044998 778.830994 122.024002 253.138 126.055 788.080017 144.065002 709.075012 155.143005 332.886993 205.195007 80.964996 219.852005 63.790001 222.112 76.099998 223.205994 42.481998 251.201004 133.223999 292.226013 49.595001 316.22699 24.438 328.22699 55.985001 334.237 203.018005 346.237 1514.485962 352.246002 39.237999 END IONS BEGIN IONS SCANS=4975 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4976 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4978 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4979 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4980 PEPMASS=415.233 CHARGE=1 COLLISION_ENERGY=0.0 71.085999 256.266998 73.033997 1010.531982 80.054001 528.991028 87.043999 969.369019 89.059998 12162.564453 102.068001 372.321014 133.085999 5073.905762 155.098999 58.411999 177.112 1105.072998 218.811005 163.466003 219.369003 249.246994 221.139008 45.723999 225.082001 48.492001 283.174988 28.264 285.112 2.765 289.131012 5.927 303.205994 225.460999 317.10199 1.956 327.200012 2.303 345.13501 1.336 371.227997 0.776 378.295013 0.86 397.17099 0.994 398.013 0.743 440.880005 0.295 575.226013 0.863 625.28302 0.332 END IONS BEGIN IONS SCANS=4981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4983 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4984 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4985 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4986 PEPMASS=413.18201 CHARGE=1 COLLISION_ENERGY=0.0 55.055 45.550999 72.081001 67.445999 97.075996 71.457001 98.059998 330.628998 115.086998 96.759003 119.049004 53.696999 157.108994 138.279007 220.917999 11.23 224.509003 11.686 237.054001 11.441 239.070007 719.580017 257.080994 124.989998 265.049988 243.875 303.121002 7.861 331.115997 8.545 336.117004 7.064 354.132996 6.552 END IONS BEGIN IONS SCANS=4987 PEPMASS=413.23901 CHARGE=1 COLLISION_ENERGY=0.0 51.458 40.403 55.904999 29.049 62.443001 28.889 85.202003 34.210999 86.097 772.513977 107.944 29.280001 132.102005 297.931 143.117996 220.694 189.123001 216.042999 197.128006 83.125 218.451996 131.557007 END IONS BEGIN IONS SCANS=4988 PEPMASS=413.272 CHARGE=1 COLLISION_ENERGY=0.0 67.055 172.121994 69.07 106.335999 81.07 658.301025 105.07 309.065002 119.085999 183.029999 123.116997 308.770996 147.117004 782.140015 165.126999 317.048004 213.130005 19.9 219.757996 16.493999 222.843002 11.337 225.087006 15.237 231.143005 7.16 END IONS BEGIN IONS SCANS=4989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4991 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4992 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4993 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4994 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4995 PEPMASS=413.37701 CHARGE=1 COLLISION_ENERGY=0.0 51.625 90.625999 52.612 81.078003 69.07 773.877991 76.059998 93.815002 81.07 1218.357056 95.085999 1206.755005 140.876999 29.218 147.117004 489.005005 159.117004 1606.07605 173.132004 541.432983 222.328003 272.498993 222.645004 30.278 225.097 1240.944946 231.912003 42.594002 279.154999 25.492001 291.196014 23.976 318.492004 24.132 322.541992 37.444 337.652008 24.007 344.817993 25.622 352.57901 35.599998 END IONS BEGIN IONS SCANS=4996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4998 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4999 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5000 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5001 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5002 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5003 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5004 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5005 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5006 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5008 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5009 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5010 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5011 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5012 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5013 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5014 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5015 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5016 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5017 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5018 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5019 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5020 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5021 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5022 PEPMASS=414.134 CHARGE=1 COLLISION_ENERGY=0.0 54.151001 33.339001 70.066002 112.267998 76.022003 487.169006 84.044998 89.119003 107.049004 648.18103 130.050003 86.074997 144.011002 59.77 162.022003 465.032013 179.048004 629.815002 219.970993 23.43 220.654999 54.256001 223.843002 50.105999 233.059006 33.262001 333.270996 27.021999 374.851013 22.158001 END IONS BEGIN IONS SCANS=5023 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5024 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5025 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5026 PEPMASS=414.14001 CHARGE=1 COLLISION_ENERGY=0.0 62.048 54.192001 70.066002 343.855988 72.082001 36.561001 84.081001 217.916 86.097 39.092999 110.070999 41.463001 129.076004 203.264008 162.630005 35.782001 189.059006 38.838001 201.440002 44.021 219.572998 177.063995 220.645004 129.903 267.321991 37.872002 303.194 141.462997 305.104004 40.511002 333.095001 177.386993 348.299011 38.591 361.108002 134.641998 END IONS BEGIN IONS SCANS=5027 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5028 PEPMASS=414.173 CHARGE=1 COLLISION_ENERGY=0.0 50.290001 96.509003 61.365002 90.577003 70.066002 752.156006 74.097 97.434998 84.081001 271.263 103.039001 98.448997 137.059998 99.199997 187.110992 98.625 189.011993 98.414001 221.682999 240.968002 225.056 599.778992 227.104996 197.029007 257.149994 156.878006 287.122986 681.185974 305.132996 377.856995 315.132996 690.791992 333.125 1287.505005 343.115997 116.983002 351.134003 448.998993 END IONS BEGIN IONS SCANS=5029 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5030 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5031 PEPMASS=414.19501 CHARGE=2 COLLISION_ENERGY=0.0 58.671001 43.929001 60.046001 14.188 69.070999 20.563999 70.063004 534.396973 83.085999 28.204 86.106003 151.716003 116.070999 771.359009 174.223007 10.846 182.190002 685.439026 200.199997 62.112999 220.673004 66.789001 224.201004 63.814999 225.076996 86.969002 242.210999 2153.879883 260.221008 38.728001 285.302002 12.785 303.194 4.278 336.196991 5.635 360.046997 8.335 371.063995 43.422001 429.459991 11.243 440.121002 41.849998 END IONS BEGIN IONS SCANS=5032 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5033 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5034 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5035 PEPMASS=414.19501 CHARGE=1 COLLISION_ENERGY=0.0 57.124001 39.979 71.761002 33.186001 74.097 104.808998 84.081001 49.514 109.064003 36.118 123.081001 90.592003 179.033005 36.779999 201.091003 35.181 204.175003 34.937 213.091003 96.348 219.171005 422.98999 245.082001 36.998001 273.128998 74.460999 287.127991 159.126999 303.192993 120.920998 315.122009 171.429001 333.131989 155.673996 END IONS BEGIN IONS SCANS=5036 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5037 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5038 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5039 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5040 PEPMASS=415.224 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 653.981995 67.055 194.951996 83.085999 616.473022 97.101997 1697.031006 107.085999 467.587006 125.096001 1628.907959 135.080994 214.628998 153.091003 121.191002 170.117996 93.5 171.100998 58.467999 189.112 792.221008 224.748993 16.539 225.097 51.145 227.128006 285.328003 245.138 13.327 277.334015 10.083 283.024994 10.263 283.632996 6.861 301.227997 7.809 303.197998 3.045 END IONS BEGIN IONS SCANS=5041 PEPMASS=414.32101 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 187.072006 71.085999 319.237 85.101997 140.645996 89.059998 298.279999 121.065002 460.447998 133.085999 113.754997 145.507996 18.599001 147.080994 20.468 151.856995 19.017 165.091003 154.550995 209.117996 68.928001 219.276993 115.998001 219.498993 30.204 222.772995 34.681999 END IONS BEGIN IONS SCANS=5042 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5043 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5044 PEPMASS=416.625 CHARGE=1 COLLISION_ENERGY=0.0 50.202 22.066999 50.473 17.311001 53.896 45.842999 70.066002 395.21701 72.081001 395.73999 110.071999 836.35498 122.070999 1673.541992 123.079002 1065.734009 124.086998 363.062012 139.098007 136.916 167.093002 116.612999 185.164001 60.462002 220.334 17.608 225.044998 193.850006 253.110992 744.299011 258.089996 398.428009 281.105988 874.03302 298.252991 8.058 303.19101 7.641 314.085999 36.534 321.955994 6.167 334.143005 6.052 END IONS BEGIN IONS SCANS=5045 PEPMASS=415.16299 CHARGE=1 COLLISION_ENERGY=0.0 59.896999 3.408 61.23 15.083 70.463997 3.18 83.050003 3.814 83.221001 3.588 119.085999 4.208 159.082001 4.115 171.033997 22.259001 189.044006 28.613001 209.048996 37.536999 227.059006 360.415009 245.069 958.05603 263.079987 465.927002 268.084991 46.889999 286.096985 14.402 END IONS BEGIN IONS SCANS=5046 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5047 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5048 PEPMASS=416.422 CHARGE=1 COLLISION_ENERGY=0.0 53.105999 34.249001 60.044998 201.042999 70.066002 1160.072998 72.081001 2078.970947 84.073997 295.256989 86.097 1856.170044 129.102005 568.986023 159.113007 737.827026 173.128006 891.140015 187.108002 197.259003 201.123001 549.469971 217.154999 178.014008 229.145004 189.039001 284.122986 9.633 298.946014 5.794 303.200989 155.205994 318.895996 7.133 367.149994 4.265 381.119995 4.153 394.964996 5.556 399.134003 10.419 459.130005 4.48 469.110992 3.682 483.376007 1.767 512.359009 3.787 535.05603 2.282 644.396973 2.519 END IONS BEGIN IONS SCANS=5049 PEPMASS=415.233 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 84.675003 72.081001 123.148003 86.097 515.30603 89.059998 41.536999 116.07 99.278 141.102005 544.799988 159.091003 236.292007 187.087006 79.471001 218.960999 14.421 227.151993 13.717 257.006012 13.429 272.174988 119.025002 285.122009 45.397999 END IONS BEGIN IONS SCANS=5050 PEPMASS=415.23401 CHARGE=1 COLLISION_ENERGY=0.0 54.749001 16.378 55.035 30.111 70.065002 2696.037109 86.097 366.960999 89.059998 84.75 130.065002 538.336975 132.080994 193.483994 159.091003 1314.635986 170.059998 2303.691895 219.472 66.986 229.154999 1795.520996 239.130005 160.341003 245.070007 38.723999 256.143005 40.018002 303.197998 68.399002 370.985992 1.233 END IONS BEGIN IONS SCANS=5051 PEPMASS=415.23401 CHARGE=1 COLLISION_ENERGY=0.0 66.663002 20.018 70.066002 1143.819946 72.081001 27.702 86.097 240.643997 89.059998 53.400002 131.117996 39.391998 159.091995 39.200001 183.149994 106.599998 188.070999 122.125999 205.097 34.887001 222.643005 47.103001 225.539993 28.886999 295.097992 16.676001 END IONS BEGIN IONS SCANS=5052 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5053 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5054 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5055 PEPMASS=415.29099 CHARGE=1 COLLISION_ENERGY=0.0 59.098 19.938999 65.842003 13.693 66.133003 13.477 72.081001 556.481018 86.097 588.679016 89.059998 18.202999 143.117996 79.233002 157.132996 187.496002 171.113007 24.974001 185.130997 314.480988 206.742996 15.169 222.923996 14.407 231.169998 94.391998 END IONS BEGIN IONS SCANS=5056 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5057 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5058 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5059 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5060 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5061 PEPMASS=416.15399 CHARGE=1 COLLISION_ENERGY=0.0 50.917999 65.459 51.272999 53.091999 70.066002 713.567993 72.081001 41.460999 84.081001 265.654999 86.097 474.306 110.071999 37.195 169.261993 33.897999 183.697006 37.015999 221.028 144.923996 221.229004 381.181 222.044998 97.489998 225.106995 124.762001 271.095001 179.524002 273.112 132.313004 289.106995 178.722 317.10199 352.085999 335.112 624.252014 345.135986 30.993999 353.119995 249.095001 END IONS BEGIN IONS SCANS=5062 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5063 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5064 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5065 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5066 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5067 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5068 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5069 PEPMASS=416.21301 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 100.661003 87.044998 130.908005 89.059998 120.174004 103.042 1292.991943 133.085999 59.941002 147.065002 110.305 163.097 30.358 191.091003 32.276001 207.123001 19.74 218.897003 21.771999 235.117004 19.093 303.199005 11.426 307.117004 3.641 317.139008 3.025 323.169006 3.6 335.122009 17.756001 353.153015 11.601 END IONS BEGIN IONS SCANS=5070 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5071 PEPMASS=416.26401 CHARGE=1 COLLISION_ENERGY=0.0 54.605999 24.289 68.261002 16.231001 70.834999 15.868 71.049004 43.712002 81.07 16.253 107.085999 271.540985 131.085999 187.990997 135.080002 369.561005 147.117004 701.356995 149.095993 418.410004 189.126999 612.825989 207.136993 72.904999 218.483994 35.353001 222.057999 142.343002 230.391998 6.988 245.824997 13.327 270.102997 6.81 293.263 7.306 END IONS BEGIN IONS SCANS=5072 PEPMASS=416.26401 CHARGE=1 COLLISION_ENERGY=0.0 55.055 556.22699 60.998001 26.412001 73.028999 277.390015 83.085999 1554.581055 91.227997 73.498001 108.000999 29.305 118.320999 31.297001 155.106003 22.452999 193.744003 32.432999 202.794998 23.447001 219.089996 193.020996 225.061996 25.059 END IONS BEGIN IONS SCANS=5073 PEPMASS=416.30099 CHARGE=1 COLLISION_ENERGY=0.0 69.07 43.41 84.044998 477.377991 96.044998 995.653992 99.043999 187.419006 109.028999 102.521004 126.055 1007.093994 144.065002 2627.854004 162.076004 19.402 219.524994 11.2 220.824005 10.81 221.076996 5.77 225.082993 86.185997 262.962006 6.678 272.697998 8.418 304.269012 6.446 320.257996 42.307999 332.257996 210.134995 338.268005 4.53 340.643005 4.72 END IONS BEGIN IONS SCANS=5074 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5075 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5076 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5077 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5078 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5079 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5080 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5081 PEPMASS=417.21399 CHARGE=1 COLLISION_ENERGY=0.0 50.541 24.224001 55.244999 11.24 65.665001 13.224 70.066002 859.232971 72.081001 85.495003 86.097 168.091003 130.065002 50.039001 139.847 11.08 157.076004 324.674988 158.059998 135.063995 175.087006 355.463989 215.139008 447.671997 217.893997 51.157001 225.087006 63.796001 254.128998 128.0 282.123993 148.100006 300.13501 16.129999 333.360992 22.705999 358.341003 15.15 END IONS BEGIN IONS SCANS=5082 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5083 PEPMASS=417.26401 CHARGE=1 COLLISION_ENERGY=0.0 51.693001 38.081001 56.035999 25.811001 95.065002 102.317001 109.092003 134.199005 111.081001 24.125 127.606003 25.388 136.774994 23.947001 165.126999 1551.045044 199.334 22.486 207.138 647.901001 225.091003 103.250999 237.147995 27.410999 249.100006 25.896 END IONS BEGIN IONS SCANS=5084 PEPMASS=417.267 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 106.195999 81.07 270.145996 85.065002 515.60199 95.085999 453.210999 107.085999 278.967987 109.100998 190.977005 149.132004 404.967987 166.082993 30.509001 219.751999 483.589996 225.082001 60.312 225.774002 34.294998 235.343002 36.484001 266.059998 33.992001 END IONS BEGIN IONS SCANS=5085 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5086 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5087 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5088 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5089 PEPMASS=418.29901 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 46.269001 71.085999 43.063 81.07 217.520996 95.085999 334.644989 107.084999 51.030998 119.085999 49.155998 137.132996 136.057007 161.132004 397.519012 179.143005 279.687988 197.153 42.466999 219.188995 102.078003 224.419998 51.152 253.126007 50.574001 271.134003 46.819 END IONS BEGIN IONS SCANS=5090 PEPMASS=419.311 CHARGE=1 COLLISION_ENERGY=0.0 51.490002 169.578003 51.980999 94.552002 52.346001 88.792 57.069 14334.15918 71.085999 26745.255859 85.101997 12833.516602 149.022995 24722.199219 161.113007 1.974 219.735001 0.678 220.365997 1710.41394 222.584 0.413 223.345001 27.323999 224.759003 22.202 225.554993 2.348 281.141998 0.18 303.178986 17.775 309.14801 0.16 END IONS BEGIN IONS SCANS=5091 PEPMASS=419.30899 CHARGE=1 COLLISION_ENERGY=0.0 50.368999 180.451996 50.744999 310.82901 51.852001 183.75 57.07 43529.734375 71.085999 80148.28125 85.101997 38490.558594 149.022995 72659.257812 173.097 0.247 225.070007 10482.907227 END IONS BEGIN IONS SCANS=5092 PEPMASS=419.29199 CHARGE=1 COLLISION_ENERGY=0.0 53.667 97.781998 55.044998 248.940994 57.070999 6474.910156 71.085999 11451.78418 83.072998 184.216003 85.101997 5433.064941 125.112 72.327003 149.024002 10400.369141 175.093002 66.878998 189.108994 61.702 213.112 25.434 225.076996 1803.260986 227.126999 28.018999 245.139999 94.470001 289.088013 2.409 296.03299 0.17 303.203003 1.648 330.631012 0.163 337.141998 0.168 349.290009 0.149 363.713013 0.119 379.511993 0.116 383.234985 11.683 END IONS BEGIN IONS SCANS=5093 PEPMASS=419.302 CHARGE=1 COLLISION_ENERGY=0.0 51.499001 295.22699 57.07 34774.148438 70.063004 1102.85498 71.085999 65101.617188 85.100998 30903.818359 86.097 688.590027 133.098007 12.71 149.022995 59577.632812 218.069 47.292999 219.371002 46.888 219.695007 126.959 220.003006 141.115005 220.473999 126.563004 225.093994 173.990005 303.19101 4996.75293 337.151001 0.071 355.162994 0.078 END IONS BEGIN IONS SCANS=5094 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5095 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5096 PEPMASS=420.13901 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 63.604 62.317001 11.517 71.085999 43.941002 74.097 59.738998 77.024002 876.697998 132.044998 321.61499 149.022995 17.417999 150.026001 12.586 181.744003 15.585 208.059998 117.721001 220.322998 159.488998 223.087006 76.831001 251.080994 64.939003 269.091003 19.362 303.197998 39.381001 322.713013 23.142 327.096985 27.407 END IONS BEGIN IONS SCANS=5097 PEPMASS=420.17001 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 30.724001 57.509998 15.29 71.085999 66.170998 86.097 47.789001 110.071999 704.026001 122.071999 58.418999 123.079002 732.901001 124.086998 1070.165039 149.022995 42.501999 153.106995 13.479 221.139999 61.780998 223.895004 19.671 225.113007 22.465 225.485992 22.103001 232.115997 17.573999 266.630005 15.489 END IONS BEGIN IONS SCANS=5098 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5099 PEPMASS=420.23199 CHARGE=1 COLLISION_ENERGY=0.0 51.806999 31.870001 60.081001 393.696014 69.070999 8.209 71.085999 124.656998 95.050003 193.742004 121.065002 134.324005 127.031998 543.736023 135.080994 768.197998 173.132996 327.479004 177.126999 351.410004 185.098007 164.776001 191.143005 163.046997 225.095993 125.932999 303.195007 18.111 308.652008 14.58 317.167999 451.200989 338.113007 17.941 353.421997 4.266 END IONS BEGIN IONS SCANS=5100 PEPMASS=420.23099 CHARGE=1 COLLISION_ENERGY=0.0 57.07 3.8 60.081001 153.167999 70.066002 13.98 71.085999 5.971 126.025002 71.422997 127.031998 267.552002 133.100998 17.400999 171.022995 14.015 185.098007 931.150024 186.106003 280.359985 225.050995 2.923 229.087997 28.131001 230.095993 196.151993 303.195007 4.991 339.229004 2.53 END IONS BEGIN IONS SCANS=5101 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5102 PEPMASS=420.332 CHARGE=1 COLLISION_ENERGY=0.0 51.312 13.708 57.070999 465.635986 71.085999 54.151001 73.028999 66.394997 79.524002 9.483 85.100998 13.948 130.018997 9.472 149.024002 28.07 171.138 2167.830078 218.962997 48.759998 220.061005 37.258999 225.072006 17.632999 235.867996 8.182 END IONS BEGIN IONS SCANS=5103 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5104 PEPMASS=423.74399 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 2687.325928 59.049999 596.922974 71.085999 2548.791992 73.032997 1352.560059 85.101997 1213.390015 89.059998 12072.685547 133.085999 4752.079102 151.097 643.66803 177.112 487.65799 195.123001 984.528015 218.289001 8.262 220.492996 32.025002 225.080994 245.121002 239.149002 881.620972 303.192993 103.75 349.299011 0.105 360.18399 0.077 END IONS BEGIN IONS SCANS=5105 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5106 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5107 PEPMASS=420.88501 CHARGE=3 COLLISION_ENERGY=0.0 90.976997 381.683014 121.887001 11.196 138.511993 11.877 154.169998 10.55 158.964005 208.585999 199.121002 11.303 216.923004 161.938995 219.630005 45.285999 225.057999 22.867001 226.951996 89.170998 278.380005 10.946 296.639008 11.202 303.196014 18.212999 316.065002 11.477 341.265991 819.557983 353.135986 112.220001 649.471008 18.763 660.086975 15.332 743.882996 17.124001 END IONS BEGIN IONS SCANS=5108 PEPMASS=421.14801 CHARGE=2 COLLISION_ENERGY=0.0 60.044998 100.209999 70.065002 3804.926025 72.081001 554.838013 84.045998 658.705017 86.097 510.011993 120.081001 249.240997 130.042999 640.679016 147.076004 51.577 158.100006 122.540001 203.121002 184.408997 213.070007 175.936005 225.102997 250.160004 231.059998 613.455994 235.020004 88.497002 294.178986 40.342999 296.306 9.288 303.197998 111.331001 335.960999 9.886 352.019989 15.473 385.084991 8.618 399.223999 8.688 461.118011 9.652 463.286011 11.171 510.095001 8.91 516.150024 8.456 548.606995 7.853 577.018005 8.784 END IONS BEGIN IONS SCANS=5109 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5110 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5111 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5112 PEPMASS=421.16 CHARGE=1 COLLISION_ENERGY=0.0 53.898998 34.169998 70.066002 100.429001 83.050003 155.524994 107.085999 114.318001 109.065002 174.714996 123.070999 179.386002 135.080994 127.168999 159.080994 161.328995 177.069 92.211998 199.112 43.055 218.705994 145.673996 219.494995 120.055 223.113007 40.181999 241.121994 172.705002 283.119995 114.413002 303.196014 198.322998 311.127991 146.636993 339.122009 104.253998 357.132996 43.077999 363.279999 27.728001 375.144012 36.240002 END IONS BEGIN IONS SCANS=5113 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5114 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5115 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5116 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5117 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5118 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5119 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5120 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5121 PEPMASS=421.16901 CHARGE=1 COLLISION_ENERGY=0.0 50.556999 29.392 70.066002 150.932007 75.707001 30.014 84.081001 93.193001 95.049004 36.950001 105.288002 28.263 140.731003 28.062 175.074005 37.306999 197.098007 37.706001 199.110992 33.097 220.923996 235.970001 235.110992 36.004002 239.110001 31.556 293.119995 35.93 305.157013 861.807983 339.125 31.503 END IONS BEGIN IONS SCANS=5122 PEPMASS=421.17499 CHARGE=1 COLLISION_ENERGY=0.0 50.783001 55.993 55.418999 29.992001 81.265999 25.037001 83.085999 33.895 91.055 894.866028 106.065002 181.852997 108.927002 24.202999 166.451996 28.711 176.917999 23.99 220.264008 265.828003 243.113007 48.622002 253.097 79.206001 257.127991 483.895996 258.13501 168.906006 268.121002 268.696991 314.153992 77.512001 331.181 21.278999 344.151001 26.705 357.160004 55.462002 359.174011 819.388 362.664001 41.409 END IONS BEGIN IONS SCANS=5123 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5124 PEPMASS=421.18301 CHARGE=1 COLLISION_ENERGY=0.0 51.153999 11.525 54.971001 14.608 84.081001 1921.0 120.681 17.334999 129.102005 67.058998 130.085999 135.748001 146.860001 18.16 147.113007 18.756001 189.125 15.01 191.056 78.155998 218.507996 46.792 225.184998 67.462997 245.746994 16.014999 274.128998 193.613998 298.127991 44.536999 303.15799 22.365 316.140015 168.141006 336.384003 14.133 337.161011 20.959 362.807007 20.313999 END IONS BEGIN IONS SCANS=5125 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5126 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5127 PEPMASS=421.185 CHARGE=1 COLLISION_ENERGY=0.0 54.924999 38.258999 69.033997 35.064999 95.068001 99.790001 107.085999 128.914993 109.065002 103.760002 121.065002 50.931999 145.100998 54.884998 159.098007 115.494003 199.110992 118.320999 203.104004 45.112999 218.936005 157.845001 219.278 155.617004 255.151001 112.75 283.134003 52.091 311.165009 124.213997 339.158997 115.225998 343.153992 47.876999 357.169006 46.522999 379.022003 40.055 END IONS BEGIN IONS SCANS=5128 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5129 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5130 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5131 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5132 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5133 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5134 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5135 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5136 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5137 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5138 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5139 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5140 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5141 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5142 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5143 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5144 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5145 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5146 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5147 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5148 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5149 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5150 PEPMASS=421.758 CHARGE=2 COLLISION_ENERGY=0.0 70.028999 231.544998 84.081001 108.679001 86.097 941.705017 87.056 237.737 88.040001 150.082993 132.102005 116.317001 143.117004 30.888 158.091995 83.831001 166.085999 54.814999 186.087006 97.762001 217.119003 41.84 218.011002 307.667999 249.673996 74.860001 276.679993 43.544998 285.190002 10.811 303.197998 75.068001 312.718994 9.589 325.184998 12.565 360.881012 9.961 394.28299 7.931 439.265015 28.754999 454.01001 7.185 492.743011 8.69 498.338989 53.570999 522.400024 10.305 526.327026 7.059 569.377014 45.992001 594.882996 6.874 597.367981 81.442001 711.416016 10.052 END IONS BEGIN IONS SCANS=5151 PEPMASS=422.12299 CHARGE=1 COLLISION_ENERGY=0.0 50.598 30.951 70.066002 107.482002 74.005997 407.406006 84.044998 132.423996 102.037003 238.251999 120.081001 196.720993 128.052994 347.657013 162.020996 86.889 177.031998 104.233002 190.052994 80.810997 221.893997 39.868999 225.084 28.007999 229.063004 152.802002 END IONS BEGIN IONS SCANS=5152 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5153 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5154 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5155 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5156 PEPMASS=422.23901 CHARGE=1 COLLISION_ENERGY=0.0 52.230999 33.606998 69.070999 109.622002 83.085999 248.604004 97.100998 40.421001 111.081001 124.305 125.096001 120.079002 143.070007 140.291 189.110992 105.128998 213.110992 326.239014 217.106995 52.493 219.615997 64.391998 227.126999 188.617996 231.121994 109.442001 272.355988 36.696999 303.201996 24.579 319.519989 24.719 END IONS BEGIN IONS SCANS=5157 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5158 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5159 PEPMASS=422.27701 CHARGE=1 COLLISION_ENERGY=0.0 57.063999 76.356003 60.450001 39.763 69.07 42.097 87.242996 60.819 97.100998 252.238998 125.096001 289.684998 127.307999 63.414001 189.112 276.718994 210.645004 62.853001 217.141998 84.18 219.875 560.361023 245.139008 59.064999 303.195007 54.918999 END IONS BEGIN IONS SCANS=5160 PEPMASS=422.29001 CHARGE=1 COLLISION_ENERGY=0.0 54.637001 85.083 57.070999 218.546997 71.085999 91.471001 92.304001 66.543999 109.101997 200.294998 127.112 552.83197 149.022995 221.837997 177.546005 58.352001 189.550003 47.014999 219.218994 209.115997 225.076004 120.052002 END IONS BEGIN IONS SCANS=5161 PEPMASS=422.31201 CHARGE=1 COLLISION_ENERGY=0.0 50.57 29.583 57.034 1163.0 57.688999 22.253 59.049999 137.636993 81.07 29.386 99.081001 134.345993 115.075996 206.772003 139.893005 22.926001 142.567001 22.365999 157.123001 211.654999 END IONS BEGIN IONS SCANS=5162 PEPMASS=424.21301 CHARGE=1 COLLISION_ENERGY=0.0 51.063999 41.141998 51.853001 148.014999 53.436001 35.931999 57.125999 144.455994 57.422001 50.547001 89.059998 9923.564453 133.085999 4665.578125 149.294006 29.429001 195.123001 55.088001 218.225998 17.66 220.444 468.68399 225.093994 1412.327026 235.257004 4.728 239.147995 1380.801025 303.196014 4.479 306.019989 42.616001 326.777008 4.53 335.769012 4.201 358.227997 3.155 END IONS BEGIN IONS SCANS=5163 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5164 PEPMASS=422.384 CHARGE=1 COLLISION_ENERGY=0.0 50.034 53.875999 55.055 154.725006 57.07 336.813995 71.085999 91.370003 89.059998 830.276001 101.096001 250.813995 124.072998 50.514999 142.158005 52.529999 END IONS BEGIN IONS SCANS=5165 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5166 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5167 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5168 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5169 PEPMASS=423.164 CHARGE=1 COLLISION_ENERGY=0.0 51.554001 50.956001 52.014999 91.303001 70.079002 188.983994 83.050003 115.317001 95.050003 166.617996 109.065002 240.063995 119.085999 257.714996 149.059998 126.101997 199.112 124.834 201.091003 270.046997 225.084 426.359009 227.106995 279.73999 257.100006 125.137001 267.127991 214.417999 313.138 468.345001 323.127014 115.329002 339.388 29.179001 341.138 158.406006 END IONS BEGIN IONS SCANS=5170 PEPMASS=423.164 CHARGE=1 COLLISION_ENERGY=0.0 52.644001 40.442001 81.07 103.838997 93.07 39.93 95.073997 177.358002 109.065002 201.074997 121.083 118.594002 157.102005 43.888 173.095993 117.778 191.108002 36.208 211.095993 117.672997 215.106995 106.806 218.925995 660.213989 271.123993 196.104996 281.149994 39.162998 295.132996 207.75 303.20401 142.522003 313.131012 89.100998 END IONS BEGIN IONS SCANS=5171 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5172 PEPMASS=423.71399 CHARGE=2 COLLISION_ENERGY=0.0 71.085999 248.042007 73.023003 674.114014 80.055 511.488007 87.043999 279.787994 89.059998 5063.40918 102.068001 380.69101 133.085999 2269.100098 146.093994 59.594002 155.098999 165.839996 177.110001 562.172974 219.063995 343.834991 221.095993 271.528015 239.149002 241.919998 283.174988 22.503 303.200012 256.705994 313.143005 30.646999 329.304993 7.129 341.139008 3.028 365.671997 5.678 392.421997 8.685 404.390991 0.43 478.96701 0.941 559.244019 0.835 698.737976 0.373 END IONS BEGIN IONS SCANS=5173 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5174 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5175 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5176 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5177 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5178 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5179 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5180 PEPMASS=423.27899 CHARGE=1 COLLISION_ENERGY=0.0 57.07 62.382 58.066002 38.674 71.085999 61.973 85.101997 32.994999 95.085999 89.363998 109.100998 75.664001 150.931 8.94 158.251999 8.251 183.173996 121.637001 220.406998 41.846001 224.875 20.556 237.882004 9.048 240.231995 3347.339111 247.645996 8.965 258.363007 10.075 303.209991 2.287 316.209991 9.863 END IONS BEGIN IONS SCANS=5181 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5182 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5183 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5184 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5185 PEPMASS=423.66 CHARGE=2 COLLISION_ENERGY=0.0 60.081001 144.291 66.035004 55.230999 70.066002 37.026001 111.056 50.146999 127.032997 43.938999 138.091003 291.694 166.134003 106.315002 185.098007 172.149002 196.024002 155.832993 214.035004 47.115002 218.082001 76.797997 220.610992 26.698999 229.087997 13.71 285.122009 87.883003 303.112 549.544006 303.613007 125.438004 310.118988 215.403 324.118011 462.606995 324.618988 101.069 362.647003 17.410999 461.256989 11.273 488.230988 51.612999 662.960999 11.461 693.53302 8.382 END IONS BEGIN IONS SCANS=5186 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5187 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5188 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5189 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5190 PEPMASS=424.93799 CHARGE=1 COLLISION_ENERGY=0.0 50.130001 35.612999 53.002998 26.202999 57.034 4135.187012 59.049999 7323.00293 81.07 137.410004 99.081001 578.617004 115.075996 360.977997 117.091003 1009.021973 157.121994 661.231018 175.132004 92.073997 218.380997 11.117 219.029999 198.330994 219.709 16.867001 219.992996 62.605999 297.016998 0.649 303.200989 102.387001 330.390991 0.855 END IONS BEGIN IONS SCANS=5191 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5192 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5193 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5194 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5195 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5196 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5197 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5198 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5199 PEPMASS=424.81799 CHARGE=2 COLLISION_ENERGY=0.0 59.047001 1141.819946 73.033997 12.133 87.043999 13.582 89.059998 20.816999 102.518997 17.155001 117.091003 183.080994 131.625 18.198 175.132004 25.264 213.190994 408.657013 214.188004 52.93 221.714996 51.373001 222.759003 54.991001 END IONS BEGIN IONS SCANS=5200 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5201 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5202 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5203 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5204 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5205 PEPMASS=425.181 CHARGE=1 COLLISION_ENERGY=0.0 51.669998 8.625 72.081001 48.833 93.07 9.86 97.066002 10.654 114.102997 149.343002 115.086998 38.401001 121.028999 266.795013 173.022995 283.979004 187.110992 9.64 191.033997 459.071014 219.063004 33.631001 219.789001 28.724001 249.054993 64.634003 277.049011 292.636993 295.059998 152.580002 303.191986 10.044 315.161011 7.233 343.153015 8.242 365.151001 60.037998 END IONS BEGIN IONS SCANS=5206 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5207 PEPMASS=425.18799 CHARGE=1 COLLISION_ENERGY=0.0 57.598 13.21 57.773998 7.746 62.875 7.942 70.066002 33.034 71.060997 58.973999 77.005997 42.125999 118.031998 145.468994 122.070999 67.149002 130.031998 85.912003 147.057999 703.757019 149.074005 7.886 162.630997 8.294 222.192993 60.971001 224.087997 63.976002 251.069 79.269997 272.09201 19.862 278.098999 164.889999 295.125 357.095001 300.084991 15.749 330.088013 11.972 END IONS BEGIN IONS SCANS=5208 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5209 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5210 PEPMASS=425.21399 CHARGE=1 COLLISION_ENERGY=0.0 50.263 72.484001 72.810997 72.238998 89.059998 342.372986 98.713997 184.649994 104.958 81.147003 108.560997 65.053001 108.858002 56.699001 174.408997 60.145 219.240997 679.612 281.13501 331.796997 END IONS BEGIN IONS SCANS=5211 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5212 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5213 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5214 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5215 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5216 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5217 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5218 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5219 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5220 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5221 PEPMASS=426.17599 CHARGE=1 COLLISION_ENERGY=0.0 59.292 73.408997 70.066002 297.345001 74.097 186.740997 84.081001 186.222 86.097 71.349998 120.080002 60.93 153.934006 44.001999 162.123001 62.062 199.975998 129.251007 221.625 101.204002 225.037003 79.579002 227.106003 42.41 257.118988 62.139 299.127991 170.423004 327.122009 199.682999 END IONS BEGIN IONS SCANS=5222 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5223 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5224 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5225 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5226 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5227 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5228 PEPMASS=426.203 CHARGE=1 COLLISION_ENERGY=0.0 50.382999 14.069 70.066002 942.361023 72.081001 28.362 86.097 45.924999 116.07 13.838 120.081001 60.674 136.076004 229.994003 205.158997 13.152 218.298004 51.609001 223.169006 25.424999 225.063004 19.225 233.128998 61.860001 263.138 319.576996 303.201996 19.799999 327.088013 14.497 END IONS BEGIN IONS SCANS=5229 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5230 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5231 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5232 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5233 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5234 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5235 PEPMASS=426.23401 CHARGE=1 COLLISION_ENERGY=0.0 52.528 18.134001 54.945 22.358 57.120998 11.655 70.066002 360.789001 72.081001 129.602997 116.070999 99.730003 127.086998 358.257996 129.102005 103.192001 141.582001 14.49 155.080994 538.588013 212.102997 460.55899 225.044998 101.918999 226.156006 15.107 233.774002 13.065 265.165009 172.602005 283.175995 494.065002 309.178009 16.615 END IONS BEGIN IONS SCANS=5236 PEPMASS=426.24799 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 266.5 71.078003 550.447998 84.044998 1086.484985 96.044998 849.677979 120.081001 481.747009 126.055 815.047974 144.065002 778.557007 205.158005 1552.196045 217.996994 147.751999 223.169006 1044.365967 225.091995 419.356995 247.169006 159.751999 303.199005 118.106003 330.205994 337.690002 342.205994 219.475006 348.216003 840.822998 353.136993 5.261 END IONS BEGIN IONS SCANS=5237 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5238 PEPMASS=426.24799 CHARGE=1 COLLISION_ENERGY=0.0 54.824001 41.477001 62.055 33.532001 91.055 46.181 96.044998 248.690002 100.757004 42.175999 126.055 296.579987 131.085999 121.731003 145.102005 40.186001 219.173996 117.456001 220.789001 108.009003 222.160995 105.858002 231.992004 35.109001 247.167999 76.592003 258.791992 32.921001 342.204987 328.13501 END IONS BEGIN IONS SCANS=5239 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5240 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5241 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5242 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5243 PEPMASS=427.22198 CHARGE=1 COLLISION_ENERGY=0.0 51.752998 28.106001 55.055 81.427002 70.155998 32.402 77.012001 34.035999 97.100998 156.514999 125.096001 201.447006 144.020996 32.379002 150.300995 32.334 161.095001 42.759998 183.082001 157.707993 211.093994 791.55603 217.143005 274.283997 218.462006 200.945999 219.363007 294.910004 239.113998 240.167007 267.119995 201.078003 END IONS BEGIN IONS SCANS=5244 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5245 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5246 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5247 PEPMASS=427.246 CHARGE=1 COLLISION_ENERGY=0.0 55.055 39.512001 58.98 32.048 67.073997 23.495001 109.100998 134.522995 115.760002 33.324001 167.104004 532.255005 171.005005 128.488998 189.016006 337.416992 201.658997 38.950001 219.134995 145.660004 225.136993 29.995001 278.14801 32.116001 301.141998 376.513 END IONS BEGIN IONS SCANS=5248 PEPMASS=427.246 CHARGE=1 COLLISION_ENERGY=0.0 52.810001 81.833 57.034 246.983994 73.737 50.186001 84.852997 58.216 90.212997 56.386002 127.112 219.149994 141.429993 56.709999 151.740005 61.723999 171.005997 87.903 189.014999 394.63501 218.589005 334.200012 225.126999 77.575996 227.628006 54.108002 290.127014 52.299 291.546997 65.386002 296.549988 56.805 END IONS BEGIN IONS SCANS=5249 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5250 PEPMASS=427.25101 CHARGE=1 COLLISION_ENERGY=0.0 69.07 662.281982 79.055 118.904999 81.07 415.781006 97.065002 326.539001 119.085999 421.011993 143.070007 947.094971 161.087006 523.463013 218.606003 54.001999 220.692993 39.233002 225.037003 28.083 227.110001 99.401001 303.178009 28.194 END IONS BEGIN IONS SCANS=5251 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5252 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5253 PEPMASS=427.85599 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 579.937012 69.07 386.858002 81.07 534.065002 83.085999 522.539001 95.085999 870.728027 109.100998 606.366028 149.132996 455.220001 158.158005 32.431 218.811005 141.281998 219.477005 99.408997 221.194 40.457001 221.440994 84.811996 231.781998 53.216 286.098999 50.057999 301.290985 35.583 303.196014 391.497986 END IONS BEGIN IONS SCANS=5254 PEPMASS=428.112 CHARGE=1 COLLISION_ENERGY=0.0 56.375 15.776 70.066002 181.615005 76.022003 132.457001 84.044998 141.645004 86.097 124.515999 121.028999 3155.388916 162.022003 184.313004 179.048996 85.123001 196.042999 528.64502 219.919006 223.824997 224.037994 161.908997 233.059006 65.918999 281.05899 602.731018 300.843994 10.062 303.200989 40.139 308.09201 4.845 END IONS BEGIN IONS SCANS=5255 PEPMASS=428.15601 CHARGE=1 COLLISION_ENERGY=0.0 52.469002 76.655998 60.133999 84.658997 67.411003 200.378998 70.066002 302.653992 84.081001 49.804001 89.059998 59.325001 165.858002 46.778 187.112 49.882 199.074005 46.897999 213.089996 47.763 225.417007 44.249001 255.102005 149.072006 269.122986 42.307999 273.110992 163.279007 285.113007 46.208 301.109009 175.792007 329.122986 318.604004 END IONS BEGIN IONS SCANS=5256 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5257 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5258 PEPMASS=428.69901 CHARGE=2 COLLISION_ENERGY=0.0 54.316002 55.058998 70.066002 382.113007 72.081001 148.272995 84.067001 467.209015 86.097 561.78302 126.055 71.875 129.102005 338.585999 189.087006 62.675999 195.225998 37.339001 219.585007 213.972 221.095001 148.576004 231.098999 41.771 301.105011 52.185001 303.192993 169.598007 318.078003 39.872002 329.101013 65.285004 END IONS BEGIN IONS SCANS=5259 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5260 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5261 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5262 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5263 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5264 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5265 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5266 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5267 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5268 PEPMASS=428.19101 CHARGE=1 COLLISION_ENERGY=0.0 55.667 52.841 68.845001 103.055 70.066002 239.455002 85.065002 43.994999 129.102005 37.625 131.654999 38.901001 135.044998 39.207001 157.100998 39.571999 191.608002 37.728001 219.076004 454.264008 220.376007 187.300995 231.102005 41.724998 263.127014 42.007999 301.141998 144.856003 303.199005 57.279999 329.139008 323.494995 347.138 392.71701 357.131989 209.052002 365.121002 49.805 END IONS BEGIN IONS SCANS=5269 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5270 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5271 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5272 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5273 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5274 PEPMASS=429.431 CHARGE=1 COLLISION_ENERGY=0.0 70.059998 282.973999 73.032997 246.309998 87.043999 858.658997 89.059998 3204.580078 103.039001 2219.070068 131.070999 303.709015 133.085999 1340.842041 147.065002 117.309998 159.091995 40.478001 177.112 246.524002 219.692993 112.292999 220.139008 19.829 225.056 46.564999 237.123001 50.057999 282.897003 4.073 283.09201 4.695 286.744995 5.601 347.14801 5.708 349.131012 4.807 365.161011 5.03 375.143005 4.899 377.122986 5.798 393.149994 6.298 571.323975 4.227 END IONS BEGIN IONS SCANS=5275 PEPMASS=428.26599 CHARGE=1 COLLISION_ENERGY=0.0 71.085999 339.764008 84.044998 655.405029 96.044998 1571.214966 99.078003 282.261993 126.055 1711.404053 144.065002 1503.802979 189.164001 113.741997 203.179001 78.717003 207.173996 3963.60498 220.356003 73.112 225.154999 769.53302 249.184998 202.432007 287.944 3.538 290.210999 63.687 303.192993 58.314999 332.221985 556.575012 344.221985 931.458008 350.230988 181.755005 362.231995 1268.946045 392.243011 0.739 END IONS BEGIN IONS SCANS=5276 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5277 PEPMASS=428.33701 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 344.958008 58.074001 64.483002 89.059998 401.200989 121.065002 364.451996 122.068001 167.789993 133.085999 150.483994 147.080994 25.645 165.091003 150.369995 219.755997 69.931999 225.052994 30.191 233.192001 21.016001 234.194 71.789001 238.125 25.309999 END IONS BEGIN IONS SCANS=5278 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5279 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5280 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5281 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5282 PEPMASS=429.25 CHARGE=1 COLLISION_ENERGY=0.0 55.055 135.951004 69.070999 127.630997 81.07 43.327999 97.100998 355.924011 121.100998 177.072998 125.096001 318.953003 139.110992 237.182999 189.112 182.570999 203.128006 138.089005 218.108994 90.18 221.628998 68.483002 227.126007 16.641001 241.143005 22.393 END IONS BEGIN IONS SCANS=5283 PEPMASS=429.26099 CHARGE=1 COLLISION_ENERGY=0.0 64.385002 38.960999 81.07 38.937 106.315002 32.133999 118.661003 34.743999 139.677994 34.238998 169.119995 287.427002 171.005005 134.901993 189.016006 232.612 193.026001 87.739998 218.595993 34.373001 219.203995 501.755005 287.169006 35.66 301.141998 361.334015 END IONS BEGIN IONS SCANS=5284 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5285 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5286 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5287 PEPMASS=429.26599 CHARGE=1 COLLISION_ENERGY=0.0 67.055 149.535004 69.070999 141.606995 79.055 136.334 81.07 143.813004 135.117004 411.602997 143.069 57.525002 163.110992 133.679001 181.123001 213.781006 199.132996 324.113007 218.408997 39.903 225.042999 60.969002 END IONS BEGIN IONS SCANS=5288 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5289 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5290 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5291 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5292 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5293 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5294 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5295 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5296 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5297 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5298 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5299 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5300 PEPMASS=430.12799 CHARGE=1 COLLISION_ENERGY=0.0 55.055 26.468 55.935001 119.32 90.947998 67.869003 107.085999 62.291 125.096001 145.029007 151.977005 29.878 153.091003 85.280998 185.998001 89.023003 196.018005 91.845001 214.029007 25.070999 242.024994 131.776993 250.179993 99.533997 261.041992 293.238007 278.04599 94.899002 314.045013 25.649 349.126007 26.318001 353.105011 55.75 366.112 96.346001 370.106995 182.882004 END IONS BEGIN IONS SCANS=5301 PEPMASS=430.14401 CHARGE=1 COLLISION_ENERGY=0.0 55.250999 33.509998 63.486 30.344 72.793999 25.41 83.467003 27.493 105.07 167.582001 107.085999 278.550995 131.085007 249.904999 149.095993 406.567993 159.998001 40.471001 167.106995 215.225006 218.296997 221.003998 218.565002 165.806 223.970993 35.417999 END IONS BEGIN IONS SCANS=5302 PEPMASS=430.17001 CHARGE=1 COLLISION_ENERGY=0.0 61.047001 68.300003 67.754997 53.668999 70.066002 321.721985 78.023003 128.190994 84.081001 171.533997 86.097 198.220001 131.084 54.539001 154.945999 35.544998 166.102997 43.004002 196.162003 35.883999 215.104996 39.695 220.020004 385.040009 225.087006 59.660999 243.104004 44.797001 259.13501 48.027 285.113007 310.247009 303.147003 221.149002 313.108002 158.973007 321.132996 154.526001 326.315002 42.974998 END IONS BEGIN IONS SCANS=5303 PEPMASS=430.17001 CHARGE=1 COLLISION_ENERGY=0.0 50.27 54.900002 56.337002 54.962002 70.066002 493.03299 89.059998 485.697998 103.039001 295.604004 111.035004 117.964996 133.085999 133.319 139.054993 209.192001 178.843994 41.577 219.227997 445.429993 225.074005 312.390991 227.106003 34.131001 261.113007 134.276993 294.812012 47.574001 303.191986 41.346001 313.127014 115.809998 331.11499 152.910995 349.117004 531.473022 359.110992 30.179001 377.122986 419.619995 END IONS BEGIN IONS SCANS=5304 PEPMASS=430.17099 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 115.125999 73.028999 135.427002 87.044998 155.755997 99.043999 451.575012 103.039001 107.348999 117.055 62.833 159.078995 24.879 161.080994 28.386999 173.095001 24.549999 189.091995 36.501999 218.712997 143.634995 218.921997 141.369003 229.123993 26.756001 242.289993 26.018 277.697998 26.275999 303.195007 54.360001 331.118011 144.835999 349.127014 97.789001 349.412994 32.971001 359.110992 44.465 END IONS BEGIN IONS SCANS=5305 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5306 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5307 PEPMASS=430.20499 CHARGE=2 COLLISION_ENERGY=0.0 61.011002 244.362 70.067001 75.488998 84.081001 180.651001 86.097 92.640999 104.053001 672.310974 120.081001 572.515991 129.102005 133.647995 147.113007 136.016998 206.100998 111.084 218.529007 55.299 220.0 47.917999 248.160995 116.727997 251.121002 141.645004 263.10199 125.853996 303.196991 59.077 320.243011 17.6 334.140015 96.263 360.101013 15.802 377.122009 15.25 598.778015 10.367 END IONS BEGIN IONS SCANS=5308 PEPMASS=430.26401 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 87.143997 73.028999 173.317001 81.033997 55.013 89.059998 190.729004 99.044998 160.192993 111.043999 359.123993 155.070007 172.910995 199.097 114.545998 217.087006 42.32 219.147995 192.856003 221.675003 43.540001 222.727005 83.997002 265.291992 33.796001 303.136993 162.358994 331.080994 81.165001 END IONS BEGIN IONS SCANS=5309 PEPMASS=430.28 CHARGE=1 COLLISION_ENERGY=0.0 57.07 97.415001 71.085999 221.518005 81.07 112.470001 95.085999 126.601997 96.044998 713.234985 122.024002 155.104004 126.055 740.075012 144.065002 694.60498 155.143005 319.863007 205.195007 75.273003 222.112 93.361 223.205994 39.213001 240.123001 32.483002 251.199997 160.477997 292.22699 61.588001 304.22699 50.098 316.22699 40.040001 328.22699 44.68 334.237 217.097 346.237 1468.020996 376.247986 106.171997 394.257996 258.888 406.921997 0.619 END IONS BEGIN IONS SCANS=5310 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5311 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5312 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5313 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5314 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5315 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5316 PEPMASS=430.91299 CHARGE=1 COLLISION_ENERGY=0.0 50.370998 109.013 51.007 92.816002 52.199001 98.265999 52.528 191.688004 54.722 102.175003 90.976997 65967.453125 158.964005 32007.794922 218.352997 114.658997 220.690994 3.324 222.328003 0.338 222.694 0.32 225.076996 2829.37793 226.951004 11216.222656 303.192993 1.85 END IONS BEGIN IONS SCANS=5317 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5318 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5319 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5320 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5321 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5322 PEPMASS=431.20599 CHARGE=1 COLLISION_ENERGY=0.0 50.283001 82.560997 54.248001 74.792999 81.07 297.47699 95.085999 289.312988 121.101997 104.453003 123.080002 159.270996 135.080002 341.338013 151.076004 119.508003 199.412003 94.588997 END IONS BEGIN IONS SCANS=5323 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5324 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5325 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5326 PEPMASS=431.21301 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 128.910995 70.066002 694.91803 74.626999 25.075001 86.097 307.574005 121.503998 26.815001 125.070999 27.264999 185.091995 340.580994 190.768997 29.077 199.182007 29.917 201.123001 36.380001 213.087006 142.848007 225.031998 41.261002 282.108002 31.094 END IONS BEGIN IONS SCANS=5327 PEPMASS=431.23999 CHARGE=2 COLLISION_ENERGY=0.0 60.981998 23.601 70.066002 415.462006 72.081001 268.925995 86.097 329.911011 120.081001 721.622009 143.117996 296.852997 166.085999 315.425995 171.113007 133.820007 181.098007 65.903999 199.108994 33.459 220.597 196.304001 225.082993 19.98 289.485992 18.580999 303.177002 28.490999 END IONS BEGIN IONS SCANS=5328 PEPMASS=431.25 CHARGE=1 COLLISION_ENERGY=0.0 50.070999 30.16 70.066002 214.554993 72.081001 46.931999 84.044998 111.219002 86.097 2087.301025 102.055 242.645004 132.102005 118.195999 143.117996 435.513 189.123001 207.641006 197.128998 298.014008 215.139008 428.712006 220.994003 129.468002 243.132996 276.621002 END IONS BEGIN IONS SCANS=5329 PEPMASS=431.25101 CHARGE=1 COLLISION_ENERGY=0.0 63.210999 23.754 70.066002 275.789001 72.081001 120.656998 86.097 1400.633057 132.102005 233.867996 159.080002 133.602005 183.113998 38.254002 201.123001 314.904999 203.138 193.453995 221.317993 38.709999 END IONS BEGIN IONS SCANS=5330 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5331 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5332 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5333 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5334 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5335 PEPMASS=432.245 CHARGE=1 COLLISION_ENERGY=0.0 50.584 21.27 70.066002 27.313999 72.081001 343.231995 86.097 192.024002 129.102005 377.605011 143.117996 252.210007 157.097 85.796997 160.082993 16.382999 171.113007 170.453995 218.386002 126.130997 225.102997 36.223999 228.134003 178.830994 228.576996 17.614 284.085999 17.218 299.205994 61.426998 END IONS BEGIN IONS SCANS=5336 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5337 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5338 PEPMASS=433.09601 CHARGE=1 COLLISION_ENERGY=0.0 55.055 246.134003 67.055 147.975006 83.085999 236.878998 97.101997 798.007019 107.085999 381.911987 125.096001 1113.759033 135.080994 285.167999 170.117004 878.341003 171.102005 89.968002 189.112 867.041992 227.128006 993.343994 244.154007 74.721001 245.138 515.08197 303.203003 27.212999 313.171997 4.14 360.122009 3.853 381.553986 4.821 386.265991 4.628 389.325989 4.226 END IONS BEGIN IONS SCANS=5339 PEPMASS=432.27701 CHARGE=1 COLLISION_ENERGY=0.0 57.034 47.77 81.07 106.950996 89.005997 168.776001 107.015999 144.845993 120.012001 404.434998 122.027 157.977005 160.042999 105.241997 178.052994 81.935997 179.037003 921.531982 196.063995 414.587006 217.195999 19.5 218.029999 26.948999 219.210999 26.291 278.248993 7.008 303.196014 8.631 310.220001 55.381001 311.259003 48.283001 324.252991 203.802002 END IONS BEGIN IONS SCANS=5340 PEPMASS=432.28 CHARGE=1 COLLISION_ENERGY=0.0 50.948002 33.319 70.066002 164.046997 73.098999 75.160004 86.097 151.154007 87.044998 247.968002 89.059998 4555.570801 133.085999 1960.696045 177.112 362.540009 188.598999 11.634 221.138 26.951 225.076996 129.776993 239.149002 10.478 283.174988 9.412 296.737 12.013 303.195007 8.395 325.373993 0.567 327.200989 8.989 END IONS BEGIN IONS SCANS=5341 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5342 PEPMASS=432.29599 CHARGE=1 COLLISION_ENERGY=0.0 67.055 71.406998 81.07 222.304993 84.044998 499.252014 95.085999 321.623993 96.044998 1388.582031 126.055 1658.709961 144.065994 902.492981 162.076004 56.612999 193.194 35.789001 211.205002 51.5 218.283005 25.978001 219.104004 17.767 220.335007 31.333 221.996994 17.485001 280.618011 5.096 303.20401 20.677 312.006012 8.222 318.242004 64.837997 330.243011 59.827 336.252991 72.550003 348.253998 343.290009 END IONS BEGIN IONS SCANS=5343 PEPMASS=434.18701 CHARGE=1 COLLISION_ENERGY=0.0 59.504002 38.202 70.066002 692.109009 71.085999 103.783997 86.097 881.463989 120.081001 683.651978 127.085999 308.721008 139.084 975.411987 155.082001 247.917007 196.093994 214.882004 197.070999 42.811001 219.231995 24.150999 219.966995 50.723999 225.102997 161.304001 267.123993 173.408997 303.10199 179.136002 305.059998 75.557999 327.13501 996.070007 332.084015 176.634003 333.091003 116.219002 389.118011 50.723 410.389008 5.613 END IONS BEGIN IONS SCANS=5344 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5345 PEPMASS=433.24701 CHARGE=2 COLLISION_ENERGY=0.0 51.307999 112.514999 57.070999 1836.375977 71.085999 3383.173096 85.096001 1971.354004 117.095001 1355.152954 119.085999 800.158997 149.029999 1923.104004 175.110992 507.097992 218.675995 241.455002 219.080994 620.205017 225.080002 1306.644043 280.30899 7.366 303.192993 779.88501 331.39801 6.992 347.785004 5.66 364.471985 6.064 369.186005 46.895 394.600006 4.54 399.243011 4.234 570.828003 5.881 END IONS BEGIN IONS SCANS=5346 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5347 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5348 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5349 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5350 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5351 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5352 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5353 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5354 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5355 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5356 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5357 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5358 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5359 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5360 PEPMASS=433.73499 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 841.422974 71.085999 59.18 85.101997 124.931 86.097 92.021004 102.055 380.056 129.102005 118.721001 155.080994 113.109001 173.091995 360.550995 201.087006 22.473 215.139008 351.141998 225.048004 124.689003 278.184998 20.385 284.122009 18.731001 323.667999 14.035 333.696014 15.835 336.153015 16.856001 353.21701 15.321 414.276001 24.261999 477.57901 21.872 540.133972 28.298 END IONS BEGIN IONS SCANS=5361 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5362 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5363 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5364 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5365 PEPMASS=434.293 CHARGE=1 COLLISION_ENERGY=0.0 57.034 172.666 71.085999 94.591003 89.005997 159.606995 107.016998 116.422997 120.012001 409.790985 122.027 239.656998 160.042999 71.278 178.052994 14.829 179.037003 839.094971 196.063995 321.954987 220.539993 24.635 222.987 12.144 256.263 69.742996 280.261993 22.725 303.197998 38.896 313.273987 93.632004 326.269012 183.557007 349.295013 8.526 END IONS BEGIN IONS SCANS=5366 PEPMASS=434.311 CHARGE=1 COLLISION_ENERGY=0.0 52.310001 22.176001 69.070999 37.657001 84.044998 446.901001 96.044998 802.796021 98.059998 124.667 99.043999 115.966003 126.055 841.335999 144.065002 2490.358887 162.076004 31.684 168.348007 8.384 218.429001 6.398 219.011002 34.735001 225.091995 71.252998 234.837006 5.01 237.220001 10.188 254.246994 10.768 303.194 10.693 320.257996 51.034 332.259003 136.723999 338.269989 15.415 350.268005 524.374023 380.278015 13.96 END IONS BEGIN IONS SCANS=5367 PEPMASS=435.38 CHARGE=2 COLLISION_ENERGY=0.0 57.070999 1003.36499 71.084999 1043.034058 73.028999 2110.37207 89.059998 7972.168945 129.091003 609.953979 133.085999 3339.123047 157.085999 481.295013 177.110992 534.974976 195.123001 46.825001 221.123993 10.895 225.110001 295.888 235.817001 8.501 303.195007 109.519997 309.165985 10.653 315.154999 1.389 349.447998 1.744 360.880005 1.316 373.162994 0.996 401.160004 0.628 453.494995 1.746 459.278015 0.127 508.181 0.11 571.961975 1.104 END IONS BEGIN IONS SCANS=5368 PEPMASS=434.384 CHARGE=1 COLLISION_ENERGY=0.0 50.301998 28.614 55.058998 24.65 57.07 109.629997 57.276001 28.48 57.743 24.469999 71.085999 90.085999 129.091003 28.638 143.106003 163.0 157.121994 455.549011 162.675995 28.499001 171.138 497.266998 199.169006 247.447006 225.085999 88.484001 227.201004 22.048 246.324005 38.988998 304.864014 35.0 END IONS BEGIN IONS SCANS=5369 PEPMASS=434.71899 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 219.828003 72.081001 146.477997 89.059998 454.958008 102.055 175.302994 120.081001 722.974976 133.085999 167.917007 166.085999 323.065002 219.673996 18.73 221.029007 17.973 223.106995 76.473999 225.046005 13.647 259.156006 131.466003 276.181 27.393 287.151001 9.784 304.175995 59.789001 358.221008 4.401 368.973999 7.179 375.25 36.352001 403.246002 31.716999 459.244995 3.975 489.290009 28.964001 506.806 9.816 517.288025 78.382004 518.281982 10.262 618.335022 42.874001 END IONS BEGIN IONS SCANS=5370 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5371 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5372 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5373 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5374 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5375 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5376 PEPMASS=435.19501 CHARGE=1 COLLISION_ENERGY=0.0 51.785999 14.165 80.900002 16.1 87.092003 122.584999 95.050003 15.568 99.092003 28.785999 147.078995 228.639999 152.037994 69.564003 163.059006 35.848999 165.091003 63.77 195.080002 3977.085938 223.110992 32.082001 225.052994 79.956001 241.121994 1031.641968 261.127014 18.268 283.132996 20.733 293.149994 21.320999 329.139008 3.672 END IONS BEGIN IONS SCANS=5377 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5378 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5379 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5380 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5381 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5382 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5383 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5384 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5385 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5386 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5387 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5388 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5389 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5390 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5391 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5392 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5393 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5394 PEPMASS=436.104 CHARGE=2 COLLISION_ENERGY=0.0 55.486 22.881001 70.073997 245.970001 72.081001 763.27301 86.097 389.971008 120.081001 1213.06897 129.102005 89.598 130.050003 113.537003 148.912003 47.032001 205.097 165.634995 213.123993 89.282997 218.261993 85.336998 219.046005 56.382 231.067993 249.401001 303.191986 124.325996 END IONS BEGIN IONS SCANS=5395 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5396 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5397 PEPMASS=436.138 CHARGE=1 COLLISION_ENERGY=0.0 65.067001 32.556999 70.066002 305.35199 74.005997 1165.717041 84.044998 298.610992 116.053001 307.251007 130.050003 531.875 142.069 587.674011 144.011002 47.720001 185.098007 215.990997 201.451004 51.695999 204.067993 66.608002 216.069 168.636002 225.085999 136.464996 245.095001 589.64801 289.085999 73.473999 303.191986 18.066999 345.996002 12.13 END IONS BEGIN IONS SCANS=5398 PEPMASS=436.15399 CHARGE=1 COLLISION_ENERGY=0.0 58.863998 18.037001 70.066002 39.092999 72.081001 19.434999 74.066002 14.321 81.223999 12.894 86.097 53.441002 162.998993 9.612 163.679993 9.897 192.763 14.281 222.796997 17.17 225.078003 23.421 227.117996 447.569 255.112 238.908997 269.127991 179.121994 287.139008 329.928009 297.123993 191.289993 315.134003 237.837997 332.67099 23.627001 378.85199 16.174999 END IONS BEGIN IONS SCANS=5399 PEPMASS=436.22699 CHARGE=1 COLLISION_ENERGY=0.0 55.049 18.205999 60.081001 518.060974 70.066002 344.614014 86.097 139.716995 126.025002 271.64801 127.032997 671.969971 147.117004 213.311005 175.112 342.709991 185.098007 3867.707031 186.106003 196.373001 189.126999 244.604004 225.093994 187.529999 230.095993 99.149002 277.743011 8.581 303.190002 81.607002 313.466003 3.26 314.496002 6.651 317.920013 7.295 333.162994 252.028 374.035004 6.298 378.42099 6.246 380.738007 10.353 END IONS BEGIN IONS SCANS=5400 PEPMASS=436.22699 CHARGE=1 COLLISION_ENERGY=0.0 53.634998 35.323002 60.081001 33.527 70.066002 107.805 72.081001 110.317001 86.097 241.804001 144.167999 32.264999 149.095993 34.928001 179.908997 36.598999 185.098007 717.038025 207.138 231.699997 222.735001 68.912003 225.074997 54.797001 329.734009 43.401001 333.161987 41.938 END IONS BEGIN IONS SCANS=5401 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5402 PEPMASS=436.254 CHARGE=1 COLLISION_ENERGY=0.0 50.82 12.139 57.07 143.330002 70.065002 8.632 74.097 2671.143066 81.080002 8.977 86.028999 9.076 134.507004 8.415 146.723999 9.759 151.203003 8.65 225.048996 15.338 269.962006 18.275999 296.188995 11.86 332.105988 8.639 400.748993 8.148 END IONS BEGIN IONS SCANS=5403 PEPMASS=436.254 CHARGE=1 COLLISION_ENERGY=0.0 55.055 103.000999 69.07 49.119999 83.085999 414.803986 97.101997 212.617996 111.081001 195.248993 125.096001 373.054993 157.085999 127.597 171.100998 26.783001 175.095993 307.809998 189.112 363.196991 213.112 437.855011 227.128006 525.583984 231.121994 265.674011 245.138 333.816986 284.60199 4.476 303.197998 17.370001 303.428009 3.953 353.964996 3.975 366.562012 4.399 383.204987 104.764 END IONS BEGIN IONS SCANS=5404 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5405 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5406 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5407 PEPMASS=438.38101 CHARGE=1 COLLISION_ENERGY=0.0 50.595001 195.804993 52.405998 273.266998 53.507 207.007004 57.07 665.007996 58.162998 152.065994 89.059998 77295.34375 133.085999 39375.355469 151.108994 381.88501 162.151001 0.633 177.113007 1615.052979 195.123001 13.099 218.255005 244.494995 223.608994 10.737 225.078995 5959.824219 239.149002 14875.143555 303.192993 10.734 END IONS BEGIN IONS SCANS=5408 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5409 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5410 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5411 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5412 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5413 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5414 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5415 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5416 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5417 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5418 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5419 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5420 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5421 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5422 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5423 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5424 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5425 PEPMASS=437.203 CHARGE=1 COLLISION_ENERGY=0.0 52.610001 24.482 58.066002 655.20697 84.044998 39.18 120.081001 1465.155029 136.076004 64.827003 160.112 280.536011 161.091995 296.106995 187.106995 68.025002 215.102997 335.244995 221.979004 101.737 225.065994 56.141998 227.100006 20.450001 277.118011 60.119999 290.134003 96.459 303.196991 71.260002 316.085999 21.582001 318.914001 22.055 END IONS BEGIN IONS SCANS=5426 PEPMASS=437.207 CHARGE=1 COLLISION_ENERGY=0.0 50.235001 17.184 55.856998 19.462999 86.097 13.717 93.609001 13.758 94.890999 16.844 120.642998 20.025 211.852997 17.700001 219.529999 80.545998 221.990997 16.319 225.048996 28.757 243.113007 136.886993 257.128998 224.166 285.122986 1002.067993 303.143005 286.43399 325.154999 35.369999 END IONS BEGIN IONS SCANS=5427 PEPMASS=437.22198 CHARGE=1 COLLISION_ENERGY=0.0 50.477001 44.216999 70.066002 2025.213013 71.069 50.435001 86.108002 240.884995 109.305 51.550999 116.07 28.188 120.081001 165.315994 153.123001 20.42 188.143005 50.792999 202.389999 23.086 213.123993 32.898998 218.684998 297.799011 219.925995 49.716999 229.154999 334.320007 270.108002 129.018997 271.84201 8.616 280.971008 8.266 288.082001 5.443 303.187012 95.176003 348.32901 28.384001 385.134003 159.604996 419.161011 5.481 470.222992 6.914 END IONS BEGIN IONS SCANS=5428 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5429 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5430 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5431 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5432 PEPMASS=437.23801 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 323.626007 69.07 65.872002 71.085999 412.457001 78.968002 218.839996 122.957001 412.104004 136.973007 33.014 152.968002 48.587002 180.962006 396.411987 194.979004 12.304 198.973007 24.584999 212.988998 3.266 218.453995 30.434 END IONS BEGIN IONS SCANS=5433 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5434 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5435 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5436 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5437 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5438 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5439 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5440 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5441 PEPMASS=439.897 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 2008.694946 71.085999 1782.421997 73.051003 151.035004 85.101997 667.984009 89.059998 28418.224609 133.085999 13710.192383 151.136993 1.603 177.112 1284.281982 195.121994 190.759003 218.024994 1779.838013 218.742996 1403.249023 220.550003 1307.534058 239.147995 4498.138184 283.209991 1.353 303.195007 1170.845947 END IONS BEGIN IONS SCANS=5442 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5443 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5444 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5445 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5446 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5447 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5448 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5449 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5450 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5451 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5452 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5453 PEPMASS=0.0 CHARGE=0 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PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5468 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5469 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5470 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5471 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5472 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5473 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5474 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5475 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5476 PEPMASS=439.23801 CHARGE=1 COLLISION_ENERGY=0.0 50.195 37.875999 55.935001 323.51001 72.938004 208.751007 73.945 40.618999 90.947998 270.738007 113.975998 114.390999 129.970993 50.382 131.987 189.279999 146.973007 101.515999 151.977005 173.173004 201.992004 94.143997 219.977997 113.801003 220.257996 85.946999 259.476013 27.929001 END IONS BEGIN IONS SCANS=5477 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5478 PEPMASS=441.89301 CHARGE=1 COLLISION_ENERGY=0.0 55.272999 19.704 57.034 709.703003 59.049999 13605.679688 99.099998 93.654999 115.075996 399.980011 117.077003 3749.037109 131.070007 483.984985 175.132004 435.43399 220.158005 28.25 220.606995 46.397999 221.561005 22.172001 222.414001 24.167999 225.313004 32.966 233.175003 21.745001 288.194 1.728 303.200012 91.773003 308.036987 0.668 335.213013 1.121 END IONS BEGIN IONS SCANS=5479 PEPMASS=441.88901 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 90.497002 70.066002 164.354996 74.005997 3364.183105 84.044998 773.817993 112.040001 370.178009 130.050003 3430.379883 131.044998 341.082001 146.992996 316.399994 177.033005 2473.456055 191.020004 372.983002 208.046005 467.545013 210.031006 1045.198975 225.054993 80.563004 231.042999 324.945007 243.042999 60.192001 293.061005 46.669998 303.194 93.306999 311.071991 66.335999 313.054993 273.220001 365.080994 2.704 367.071991 54.979 378.428986 0.828 379.062012 0.376 END IONS BEGIN IONS SCANS=5480 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5481 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5482 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5483 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5484 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5485 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5486 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5487 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5488 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5489 PEPMASS=440.228 CHARGE=1 COLLISION_ENERGY=0.0 56.358002 36.272999 59.049999 720.984009 61.370998 33.333 113.247002 28.99 113.737999 28.764999 117.055 599.515991 144.516998 29.124001 164.098007 28.736 204.033997 27.247 210.106995 238.856995 225.080002 92.675003 349.84201 32.874001 END IONS BEGIN IONS SCANS=5490 PEPMASS=440.241 CHARGE=1 COLLISION_ENERGY=0.0 54.198002 32.555 55.055 91.5 59.049999 125.325996 69.07 24.139 97.100998 291.945007 107.085999 78.476997 125.096001 268.019012 127.711998 24.294001 161.072998 123.463997 171.102997 23.885 189.112 190.975998 225.112 47.882 227.128006 326.813995 235.108994 160.822006 245.139008 70.195999 267.243988 28.315001 275.55899 25.826 END IONS BEGIN IONS SCANS=5491 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5492 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5493 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5494 PEPMASS=440.73001 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 185.020004 72.102997 290.854004 78.191002 74.246002 86.097 55.087002 129.102005 141.535995 136.076996 45.141998 141.065994 198.352005 159.076004 130.496994 218.535995 116.441002 220.968002 73.719002 226.117996 38.254002 227.113998 63.229 303.192993 107.137001 380.510986 34.143002 456.093994 27.157 493.944 33.707001 497.881989 26.566999 501.536987 27.254999 538.294983 125.216003 548.799011 40.98 END IONS BEGIN IONS SCANS=5495 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5496 PEPMASS=441.16901 CHARGE=1 COLLISION_ENERGY=0.0 57.527 10.501 66.192001 15.892 81.07 21.473 85.065002 19.5 114.038002 19.493999 121.028 1163.977051 145.085999 117.174004 149.074005 82.615997 170.729004 16.013 218.636002 45.477001 218.983994 85.625 243.117004 7.495 244.117996 9.118 261.127014 230.403 303.196014 41.019001 321.14801 29.148001 END IONS BEGIN IONS SCANS=5497 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5498 PEPMASS=441.20901 CHARGE=1 COLLISION_ENERGY=0.0 55.055 15.294 67.055 9.146 83.085999 95.637001 97.100998 62.091999 107.085999 36.713001 111.081001 53.396999 125.096001 113.357002 175.095993 82.947998 189.112 106.976997 197.078003 348.618988 211.093994 278.109009 218.445007 128.253998 245.136993 115.195 253.104996 221.972 267.119995 309.415985 END IONS BEGIN IONS SCANS=5499 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5500 PEPMASS=441.21301 CHARGE=1 COLLISION_ENERGY=0.0 50.312 21.816999 70.066002 147.688995 72.081001 72.183998 84.044998 55.638 86.097 174.681 120.081001 1580.490967 147.884003 14.792 165.102005 408.839996 166.085999 25.562 223.518997 24.073999 225.065994 55.084999 240.225006 16.421 242.082993 84.681 276.134003 172.768005 277.118988 15.346 328.963013 9.493 END IONS BEGIN IONS SCANS=5501 PEPMASS=442.10501 CHARGE=1 COLLISION_ENERGY=0.0 53.287998 48.674999 55.047001 24.705999 70.066002 2072.9729 72.081001 106.115997 74.060997 53.005001 86.097 1056.937012 116.070999 113.543999 132.102005 39.233002 153.884995 14.169 171.113007 217.796005 183.149002 666.658997 199.121994 263.485992 211.143997 355.609009 218.468002 176.151001 233.149002 106.205002 302.39801 8.861 303.196014 102.696999 308.580994 15.583 312.192993 64.807999 328.221985 82.747002 END IONS BEGIN IONS SCANS=5502 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5503 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5504 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5505 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5506 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5507 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5508 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5509 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5510 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5511 PEPMASS=442.172 CHARGE=1 COLLISION_ENERGY=0.0 55.722 50.062 69.033997 132.947006 70.066002 397.618011 84.081001 296.205994 86.097 161.960999 139.074997 53.515999 147.080002 36.700001 163.074005 45.098999 215.106995 137.557999 220.938995 109.477997 223.112 45.986 225.035004 55.785999 271.095001 49.459 281.118988 51.459999 315.122986 328.006012 329.916992 48.764 330.102997 42.841999 343.130005 244.098999 361.140991 291.582001 END IONS BEGIN IONS SCANS=5512 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5513 PEPMASS=442.19901 CHARGE=1 COLLISION_ENERGY=0.0 51.275002 27.042999 54.798 31.014999 70.066002 1242.536011 72.081001 34.036999 86.742996 19.047001 121.356003 16.799999 136.076004 315.441986 222.934998 21.495001 225.041 85.222 233.128998 99.907997 234.686005 15.638 261.122986 31.016001 266.862 29.740999 END IONS BEGIN IONS SCANS=5514 PEPMASS=444.98499 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 3894.61499 72.081001 596.622009 84.046997 1606.478027 86.097 3478.041992 129.089005 524.849976 130.050003 618.825989 132.102005 207.167007 201.072006 363.209991 215.139999 153.957993 223.205994 94.210999 225.106003 284.134003 231.052994 202.306 287.127991 4.401 288.101013 41.564999 294.820007 4.371 303.192993 62.77 312.19101 4.595 371.316986 4.297 382.859009 4.066 383.166992 26.104 400.192993 191.817001 421.069 5.629 503.373993 3.238 512.669006 3.935 513.276001 31.377001 520.132996 1.849 574.692993 4.293 585.213013 17.386999 614.322021 86.619003 615.315002 1.578 642.317993 10.262 END IONS BEGIN IONS SCANS=5515 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5516 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5517 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5518 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5519 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5520 PEPMASS=442.24301 CHARGE=1 COLLISION_ENERGY=0.0 50.764 26.41 52.679001 17.865 57.034 47.400002 58.757 52.533001 84.044998 412.225006 96.044998 149.565002 109.100998 342.585999 126.055 301.509003 144.065002 101.350998 203.141998 209.244003 218.529007 39.303001 220.645996 18.771 221.153 1781.130005 225.117996 113.388 245.154007 80.709999 303.191986 197.546005 307.337006 12.046 328.188995 90.987999 346.200989 310.484009 358.200989 559.203003 364.212006 69.146004 376.210999 704.609985 END IONS BEGIN IONS SCANS=5521 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5522 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5523 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5524 PEPMASS=443.25 CHARGE=1 COLLISION_ENERGY=0.0 50.408001 11.41 55.055 69.167999 70.066002 575.442017 72.081001 937.27301 86.097 65.541 125.070999 58.120998 169.134003 112.558998 185.091995 396.705994 196.061005 131.932999 213.087006 301.733002 218.880997 153.139999 273.751007 4.718 294.144989 6.008 303.201996 47.479 END IONS BEGIN IONS SCANS=5525 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5526 PEPMASS=443.26401 CHARGE=1 COLLISION_ENERGY=0.0 55.055 112.971001 67.055 35.879002 69.07 171.459 83.085999 171.589005 97.101997 312.420013 125.096001 264.520996 135.117004 267.911011 153.126999 186.076996 189.112 120.162003 217.143005 149.380997 218.591003 91.869003 221.729004 51.598999 227.128998 17.174999 255.160995 18.028 END IONS BEGIN IONS SCANS=5527 PEPMASS=443.33401 CHARGE=1 COLLISION_ENERGY=0.0 53.089001 158.246002 76.391998 69.240997 95.477997 82.480003 103.797997 67.867996 110.832001 256.661987 144.009995 60.499001 168.714996 74.088997 218.804001 72.486 219.014008 892.606018 END IONS BEGIN IONS SCANS=5528 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5529 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5530 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5531 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5532 PEPMASS=443.89499 CHARGE=3 COLLISION_ENERGY=0.0 97.876999 50.386002 102.055 309.118011 129.102005 550.744019 136.074997 61.027 153.102005 78.760002 171.112 224.807999 173.091995 141.339005 204.134003 51.77 225.121994 66.268997 240.134995 49.325001 305.182007 163.302994 356.144989 40.266998 533.276978 86.508003 END IONS BEGIN IONS SCANS=5533 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5534 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5535 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5536 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5537 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5538 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5539 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5540 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5541 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5542 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5543 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5544 PEPMASS=444.259 CHARGE=1 COLLISION_ENERGY=0.0 67.081001 219.617004 81.07 276.290985 84.044998 761.127991 86.097 189.615997 96.044998 958.218018 126.055 979.119995 144.065002 350.867004 187.147995 370.69101 201.164001 57.845001 205.158997 1445.973999 223.169006 1280.769043 247.169006 90.433998 265.178986 105.195999 303.200012 86.306 330.205994 307.252014 342.207001 308.824005 348.21701 874.403015 360.216003 1683.891968 378.22699 861.513 408.237 34.137001 END IONS BEGIN IONS SCANS=5545 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5546 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5547 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5548 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5549 PEPMASS=444.332 CHARGE=1 COLLISION_ENERGY=0.0 51.874001 24.135 57.069 878.609009 89.059998 1135.541992 93.07 68.556999 121.065002 862.39502 133.085999 593.940979 147.080994 80.890999 165.091003 504.580994 177.112 49.754002 209.117004 142.263 225.095993 90.403999 227.128006 19.614 233.190002 251.207993 277.216003 118.730003 303.194 2.726 314.222992 3.564 END IONS BEGIN IONS SCANS=5550 PEPMASS=444.332 CHARGE=1 COLLISION_ENERGY=0.0 55.867001 45.612 63.596001 38.846001 67.055 357.131989 81.07 591.015991 95.085999 557.367004 109.100998 250.839005 123.116997 191.001007 137.132004 33.556 145.466995 32.759998 218.563995 395.493011 225.151993 93.803001 243.210999 16.743 247.037003 39.716 261.221985 38.187 279.231995 47.506001 END IONS BEGIN IONS SCANS=5551 PEPMASS=444.83401 CHARGE=2 COLLISION_ENERGY=0.0 73.046997 122.013 81.07 44.389 91.057999 231.455002 99.081001 202.354996 115.074997 135.5 117.091003 238.891006 157.121994 242.194 167.054993 109.121002 176.942993 37.536999 224.429993 115.112999 359.027008 89.538002 409.171997 53.450001 540.567993 57.198002 562.883972 49.317001 END IONS BEGIN IONS SCANS=5552 PEPMASS=445.11899 CHARGE=1 COLLISION_ENERGY=0.0 51.256001 61.075001 51.998001 93.989998 56.189999 100.899002 59.016998 94.987999 73.046997 2543.429932 91.057999 8184.032227 149.022995 442.194 151.942993 5.228 159.722 97.742996 167.054993 3871.468994 217.953995 8.62 218.511993 6.265 224.755005 41.505001 225.067001 1986.563965 230.748993 4.041 239.843994 4.162 298.412994 4.93 303.196991 18.929001 320.13501 5.005 325.018005 58.398998 342.996002 772.317993 351.71701 6.267 END IONS BEGIN IONS SCANS=5553 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5555 PEPMASS=445.13901 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 173.007004 75.014 370.808014 76.022003 103.195999 84.044998 259.868011 86.097 170.061996 116.016998 465.428009 138.054993 344.173004 144.011993 484.352997 162.022003 1842.072998 170.026993 167.815002 213.069 902.205017 225.052002 107.012001 239.524002 11.754 280.528992 8.48 299.070007 82.842003 307.25 7.498 316.096008 180.981995 348.972992 3.27 358.18399 2.938 359.028992 34.662998 END IONS BEGIN IONS SCANS=5556 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5557 PEPMASS=445.20001 CHARGE=1 COLLISION_ENERGY=0.0 55.313 28.148001 99.056 106.620003 103.022003 74.333 107.049004 171.837997 124.075996 153.292999 159.059006 352.356995 174.057999 100.415001 175.054001 97.074997 184.095993 148.873993 201.069 116.864998 225.065002 71.272003 271.109985 38.43 285.131989 18.587 297.125 50.077 303.136993 1042.983032 308.148987 94.936996 331.134003 18.093 385.183014 9.409 399.196014 10.271 END IONS BEGIN IONS SCANS=5558 PEPMASS=445.21201 CHARGE=1 COLLISION_ENERGY=0.0 51.127998 14.181 51.749001 10.29 59.854 9.408 91.054001 159.617996 105.033997 873.213013 117.07 287.408997 134.097 211.158005 147.080002 37.848999 177.091003 98.141998 191.179001 12.724 194.117996 239.410995 203.550003 11.751 220.975006 34.845001 END IONS BEGIN IONS SCANS=5559 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5560 PEPMASS=445.25601 CHARGE=1 COLLISION_ENERGY=0.0 57.034 52.099998 59.049999 804.380981 65.136002 12.197 81.07 14.892 91.057999 13.9 117.091003 57.808998 167.104004 39.414001 171.005005 60.215 185.115005 298.027008 189.016006 214.427994 218.710007 157.074997 291.057007 7.88 292.721985 10.154 301.140015 188.578995 302.061005 7.852 303.184998 24.093 END IONS BEGIN IONS SCANS=5561 PEPMASS=446.08899 CHARGE=1 COLLISION_ENERGY=0.0 73.028999 429.085999 87.044998 913.947021 89.059998 5017.203125 102.068001 404.39801 103.039001 2029.78894 133.085999 2450.98291 177.112 633.526001 218.921005 241.507004 221.138 43.546001 225.059998 66.188004 283.131989 27.983 303.196014 96.804001 321.169006 3.001 349.14801 0.407 359.029999 6.657 365.121002 0.228 383.226013 0.251 544.070007 3.735 558.580017 1.427 570.968018 2.364 758.335022 2.042 761.815002 0.446 END IONS BEGIN IONS SCANS=5562 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5563 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5564 PEPMASS=446.71799 CHARGE=1 COLLISION_ENERGY=0.0 69.07 48.948002 70.066002 61.341999 72.081001 73.824997 86.097 2577.719971 91.056999 39.856998 101.070999 66.257004 142.759995 18.215 173.128006 908.184998 183.113007 71.573997 201.123993 347.946014 217.906998 140.826996 245.186005 131.119003 247.128998 117.755997 303.197998 70.420998 313.153992 53.382999 338.11499 7.206 385.929993 11.38 END IONS BEGIN IONS SCANS=5565 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5566 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5567 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5568 PEPMASS=446.19501 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 17.913 76.022003 396.238007 84.044998 76.455002 86.097 33.620998 95.085999 104.43 139.112 119.466003 159.091995 19.103001 162.022003 276.175995 171.084 811.856018 179.048004 545.974976 214.126007 135.699997 218.537994 161.404999 221.735992 30.497999 233.059006 87.559998 292.079987 6.444 299.141998 63.435001 303.212006 27.576 END IONS BEGIN IONS SCANS=5569 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5570 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5571 PEPMASS=446.27499 CHARGE=1 COLLISION_ENERGY=0.0 71.056 1100.105957 81.07 517.929016 84.044998 1669.839966 96.044998 3207.281982 126.055 3556.490967 144.065002 1918.85498 149.132004 1123.192017 196.097 434.384003 207.173996 3125.487061 208.097 681.718994 218.770004 139.595993 225.136993 831.703003 249.184998 293.242004 290.210999 160.619995 303.197998 377.177002 332.221008 1174.947998 344.225006 1344.213989 350.231995 365.625 362.231995 1506.363037 392.242004 92.128998 410.251007 234.667999 412.782013 0.612 END IONS BEGIN IONS SCANS=5572 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5573 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5574 PEPMASS=446.612 CHARGE=1 COLLISION_ENERGY=0.0 50.091 58.730999 81.07 183.253998 93.07 264.397003 95.085999 210.979004 107.085999 167.854996 149.132004 223.164001 161.125 357.088989 179.143005 193.932999 219.018997 581.690002 239.104004 56.202999 253.126007 44.791 303.195007 93.530998 383.188995 53.356998 END IONS BEGIN IONS SCANS=5575 PEPMASS=446.68301 CHARGE=1 COLLISION_ENERGY=0.0 56.921001 289.506989 62.727001 94.052002 96.438004 96.195 106.307999 113.948997 110.740997 94.219002 111.072998 252.774002 165.074997 203.289993 197.860992 53.036999 213.667999 53.386002 225.080994 342.821991 245.227005 117.403 END IONS BEGIN IONS SCANS=5576 PEPMASS=446.71301 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 228.259003 74.060997 74.532997 86.097 944.53302 104.053001 497.537994 132.102005 369.041992 133.923996 25.759001 141.065002 110.287003 159.076996 23.878 205.643997 22.032 219.087006 94.391998 220.229996 83.444 225.110992 30.392 241.128998 25.893 284.251007 21.532 303.188995 89.738998 343.165985 32.675999 374.59201 16.233999 416.223999 159.130997 630.28302 94.870003 END IONS BEGIN IONS SCANS=5577 PEPMASS=446.88699 CHARGE=1 COLLISION_ENERGY=0.0 63.799999 50.957001 80.445999 39.800999 82.584 41.091999 90.976997 239.162003 106.952003 747.421997 142.938004 198.386993 158.964005 130.701004 174.938004 228.393005 221.807007 133.309998 225.057007 86.070999 END IONS BEGIN IONS SCANS=5578 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5579 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5580 PEPMASS=447.155 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 92.68 76.022003 134.916 84.044998 472.002014 86.097 207.733994 101.042 225.052994 116.016998 325.218994 144.011993 258.468994 162.022003 1203.192017 172.042999 2468.129883 198.057999 403.031006 201.112 297.10199 215.085007 862.077026 220.494995 97.182999 301.084991 685.572021 303.194 154.889999 318.112 193.936005 349.684998 9.993 356.645996 10.26 372.122009 231.401993 378.363007 2.505 END IONS BEGIN IONS SCANS=5581 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5582 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5583 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5584 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5585 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5586 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5587 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5588 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5589 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5590 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5591 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5592 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5593 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5594 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5595 PEPMASS=448.17499 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 68.918999 74.005997 188.947006 81.07 197.296997 123.080002 267.737 141.091003 70.558998 144.011002 124.672997 162.022003 631.896973 198.095001 32.880001 209.813004 38.487 216.104996 137.843002 223.524994 42.419998 END IONS BEGIN IONS SCANS=5596 PEPMASS=448.233 CHARGE=1 COLLISION_ENERGY=0.0 54.243999 35.819 54.928001 58.948002 67.569 25.968 101.527 24.271 129.054993 608.208008 135.080002 460.819 173.095993 71.518997 209.117004 420.527008 221.494995 45.811001 225.063004 31.368 232.276993 26.511 272.471008 17.978001 285.188995 19.018 303.200012 34.710999 END IONS BEGIN IONS SCANS=5597 PEPMASS=448.272 CHARGE=1 COLLISION_ENERGY=0.0 67.055 116.042999 69.07 112.746002 81.07 254.128998 95.085999 326.329987 109.100998 209.899994 120.011002 213.175003 160.042999 115.634003 179.037003 454.36499 196.063995 261.677002 207.210007 101.670998 217.195007 140.574997 235.205002 145.199997 252.233002 8.335 253.216003 55.175999 271.22699 29.865999 317.390991 7.612 322.235992 15.072 326.216003 7.863 340.247986 125.880997 372.220001 136.813004 END IONS BEGIN IONS SCANS=5598 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5599 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5600 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5601 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5602 PEPMASS=448.29001 CHARGE=1 COLLISION_ENERGY=0.0 67.055 52.700001 81.07 43.263 84.044998 287.21701 96.044998 249.046997 121.100998 52.34 126.055 274.274994 144.065994 130.113998 191.179001 51.153999 209.190002 15.154 220.598007 120.347 225.095001 15.577 230.914993 26.448 251.201996 33.144001 303.191986 40.153999 334.237 215.067001 346.238007 226.619995 364.246002 24.777 END IONS BEGIN IONS SCANS=5603 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5604 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5605 PEPMASS=448.36301 CHARGE=1 COLLISION_ENERGY=0.0 57.07 168.292999 73.028999 962.942993 78.304001 37.168999 84.402 35.842999 89.059998 334.549988 129.091003 784.729004 144.570007 35.174 157.084 361.43399 199.169006 36.584 END IONS BEGIN IONS SCANS=5606 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5607 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5608 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5609 PEPMASS=448.39999 CHARGE=1 COLLISION_ENERGY=0.0 57.07 116.127998 57.514999 37.349998 71.085999 76.224998 71.524002 24.374001 74.097 25.030001 113.075996 26.997999 142.261993 22.961 151.095993 22.214001 157.121994 68.419998 171.138 549.036011 185.153 802.932983 213.184998 73.198997 221.432007 87.836998 END IONS BEGIN IONS SCANS=5610 PEPMASS=448.73401 CHARGE=2 COLLISION_ENERGY=0.0 63.172001 26.528 70.066002 372.690002 72.081001 427.746002 86.097 180.695999 120.081001 189.996994 129.102005 635.705994 136.076004 336.510986 147.039001 16.518 157.097 129.447998 207.113007 269.291992 219.940994 41.07 222.091003 24.620001 225.141006 20.906 263.763 17.687 283.143005 14.419 286.175995 25.120001 303.203003 13.638 343.204987 15.925 408.134003 11.629 472.17099 17.049 506.272003 94.57 530.033997 22.907 668.450989 19.235001 730.645996 20.818001 END IONS BEGIN IONS SCANS=5611 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5612 PEPMASS=449.09799 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 143.169998 86.097 43.955002 110.071999 743.723999 120.081001 79.267998 123.079002 614.120972 124.086998 1123.360962 219.089005 29.263 219.572006 31.243999 225.046005 13.805 249.134995 32.082001 253.113007 28.395 270.227997 11.003 281.105988 10.16 END IONS BEGIN IONS SCANS=5613 PEPMASS=449.116 CHARGE=1 COLLISION_ENERGY=0.0 55.055 78.014999 76.022003 283.863007 87.027 153.932007 100.022003 332.792999 142.031998 1412.156982 162.022003 199.496002 179.048004 212.520996 187.054001 13.82 219.813995 13.465 224.703995 3.428 233.059006 125.519997 243.363998 2.466 245.059006 13.469 308.089996 39.563999 325.563995 3.677 352.292999 3.4 END IONS BEGIN IONS SCANS=5614 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5615 PEPMASS=449.17499 CHARGE=1 COLLISION_ENERGY=0.0 58.937 28.396999 62.518002 31.959999 63.931 29.809999 101.108002 109.302002 107.078003 71.183998 113.108002 115.138 135.080002 67.820999 147.080002 184.016998 181.063995 512.007019 193.065002 46.030998 209.059006 646.023987 219.526001 155.098999 223.112 32.194 241.121994 690.495972 264.38501 28.292999 275.348999 3.884 303.195007 73.202003 END IONS BEGIN IONS SCANS=5616 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5617 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5618 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5619 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5620 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5621 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5622 PEPMASS=449.20099 CHARGE=1 COLLISION_ENERGY=0.0 59.863998 2.174 69.029999 2007.072998 70.391998 7.778 81.420998 7.757 87.043999 424.166992 105.055 73.502998 152.520996 1.454 155.070999 280.744995 159.977005 8.65 173.080994 97.792999 191.091003 24.757999 218.584 10.66 225.121002 27.016001 241.126007 6.863 244.406006 2.033 259.118011 2.859 277.128998 0.934 303.927002 0.897 315.031006 8.542 341.5 0.894 END IONS BEGIN IONS SCANS=5623 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5624 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5625 PEPMASS=449.26001 CHARGE=1 COLLISION_ENERGY=0.0 59.299999 70.366997 69.045998 234.559006 74.213997 55.071999 81.07 208.457993 95.085999 83.452003 121.101997 149.0 137.475998 51.063999 149.095993 58.242001 218.908005 779.974976 234.716003 63.712002 END IONS BEGIN IONS SCANS=5626 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5627 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5628 PEPMASS=449.276 CHARGE=1 COLLISION_ENERGY=0.0 51.214001 11.266 52.591999 9.259 69.070999 62.053001 70.066002 131.214996 72.081001 35.804001 86.097 3601.531982 120.081001 1812.017944 132.102005 71.392998 143.117996 275.752014 166.085999 87.253998 171.113007 206.313004 189.123001 176.837997 218.528 179.785004 233.164993 772.211975 261.158997 189.475006 276.678986 9.514 303.191986 102.291 305.186005 4.926 322.981995 5.728 END IONS BEGIN IONS SCANS=5629 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5630 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5631 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5632 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5633 PEPMASS=450.974 CHARGE=1 COLLISION_ENERGY=0.0 50.133999 485.755005 70.052002 228.658005 72.953003 47.43 95.07 241.457993 119.085999 73.803001 129.572998 52.323002 135.080002 247.709 149.059998 55.839001 205.098999 38.800999 207.100998 55.108002 210.072998 15.615 218.903 761.210022 241.121002 49.196999 280.14801 14.362 303.192993 330.296997 346.924988 62.946999 END IONS BEGIN IONS SCANS=5634 PEPMASS=450.26901 CHARGE=1 COLLISION_ENERGY=0.0 55.055 84.954002 57.034 4.883 67.055 69.495003 83.085999 133.328003 97.101997 441.747009 107.085999 111.153 125.096001 634.617004 153.091003 57.666 171.102005 98.153999 189.112 639.564026 219.115005 5.007 225.195007 4.522 227.128006 870.953003 245.138 575.901001 303.20401 3.448 308.019012 0.759 354.630005 0.941 357.321014 0.793 397.221985 147.727005 414.143005 1.003 415.231995 42.223 END IONS BEGIN IONS SCANS=5635 PEPMASS=450.28799 CHARGE=1 COLLISION_ENERGY=0.0 50.985001 49.971001 57.915001 80.074997 81.07 266.421997 89.005997 351.526001 95.085999 224.531998 107.015999 250.910004 120.011002 1390.83606 122.027 510.446991 160.042999 331.822998 178.018005 212.363007 179.037003 3847.294922 196.063995 2272.397949 219.886002 31.705999 221.447998 65.121002 225.080002 628.703003 280.394012 8.954 282.908997 8.618 287.303986 7.885 303.195007 13.387 324.252991 739.010986 349.545013 12.706 356.226013 113.334 362.170013 12.53 END IONS BEGIN IONS SCANS=5636 PEPMASS=450.74399 CHARGE=1 COLLISION_ENERGY=0.0 57.07 548.093994 71.085999 506.528015 81.07 129.613007 85.101997 271.365997 88.040001 1277.022949 95.085999 407.626007 169.807007 19.096001 194.048004 41.626999 219.647995 89.579002 220.541 76.568001 239.237 285.630005 268.263 1638.459961 280.264008 259.815002 294.505005 19.466999 303.196991 102.085999 308.259003 6.296 323.601013 3.82 END IONS BEGIN IONS SCANS=5637 PEPMASS=450.30499 CHARGE=1 COLLISION_ENERGY=0.0 67.055 26.358999 81.07 130.238998 84.044998 611.150024 95.085999 318.615997 96.044998 1159.540039 126.055 1563.916992 144.065994 706.718994 189.112 44.410999 193.195007 45.298 211.205994 76.601997 217.194 31.377001 220.214005 48.629002 227.128006 64.946999 245.138 23.129999 303.195007 24.315001 318.242004 106.980003 330.240997 65.561996 336.252014 157.345993 348.252991 411.528992 366.264008 180.934006 396.273987 11.938 414.283997 34.287998 415.233002 8.151 END IONS BEGIN IONS SCANS=5638 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5639 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5640 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5641 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5642 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5643 PEPMASS=450.69299 CHARGE=1 COLLISION_ENERGY=0.0 50.674 39.75 57.070999 1138.612061 71.085999 929.380005 85.101997 509.618988 87.043999 313.894012 89.059998 2135.947021 133.085999 103.962997 169.001007 27.646999 218.218002 125.169998 219.953995 94.969002 224.167999 35.846001 225.052002 28.545 233.897003 20.729 302.378998 19.679001 303.20401 164.968994 END IONS BEGIN IONS SCANS=5644 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5645 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5646 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5647 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5648 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5649 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5650 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5651 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5652 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5653 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5654 PEPMASS=451.35699 CHARGE=1 COLLISION_ENERGY=0.0 57.830002 46.264999 70.066002 311.964996 72.081001 965.585999 86.097 251.503998 120.081001 485.658997 129.119003 134.565002 159.076996 137.104996 166.085999 461.52301 169.097 143.147003 187.108002 185.996994 215.102997 416.085999 218.037994 48.07 223.490997 21.32 237.123993 122.023003 303.205994 10.802 331.204987 7.482 END IONS BEGIN IONS SCANS=5655 PEPMASS=451.23001 CHARGE=1 COLLISION_ENERGY=0.0 60.056 45.291 70.066002 454.091003 84.044998 209.050995 102.055 154.675995 120.081001 144.940002 142.031998 46.900002 166.085999 55.709 175.119003 267.824005 209.091995 71.572998 227.102005 45.881001 251.113007 108.406998 269.123993 182.932999 286.151001 109.426003 304.161011 701.768982 305.161011 111.439003 322.186005 48.93 END IONS BEGIN IONS SCANS=5656 PEPMASS=454.241 CHARGE=1 COLLISION_ENERGY=0.0 54.926998 172.505005 57.071999 3391.971924 71.085999 3480.728027 73.055 295.257996 85.101997 746.075989 89.059998 47184.390625 133.085999 22448.644531 149.018005 536.073975 151.102005 250.847 157.130005 10.807 177.112 1397.48999 195.123001 182.998001 220.225006 14.003 220.850998 15.796 225.080994 4699.562012 239.147995 6982.121094 283.174988 2.421 303.199005 27.746 321.208008 0.066 340.190002 0.068 END IONS BEGIN IONS SCANS=5657 PEPMASS=451.70901 CHARGE=2 COLLISION_ENERGY=0.0 67.223999 24.549 70.066002 3728.819092 71.086998 97.887001 86.097 194.559006 88.075996 62.643002 138.128006 74.901001 151.020996 229.464005 152.082001 37.000999 177.102005 57.872002 178.110001 64.360001 195.059006 37.389999 225.098999 86.579002 247.078003 12.458 265.089996 57.164001 296.053009 4.927 312.069 2.556 325.078003 102.078003 353.072998 96.990997 365.178009 17.15 378.531006 10.122 389.186005 38.841999 395.167999 40.299999 397.627991 9.073 479.320007 2.554 492.147003 29.134001 509.174011 16.531 511.733002 9.192 521.18103 1.657 549.166992 41.568001 595.219971 19.080999 606.192017 4.494 623.21698 27.025 651.328979 1.08 664.286011 7.444 692.281006 23.48 698.323975 1.103 708.307007 195.600998 709.301025 43.41 736.304016 46.862999 777.362976 196.363998 778.366028 43.919998 805.361023 22.344 806.36499 2.167 END IONS BEGIN IONS SCANS=5658 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5659 PEPMASS=452.23099 CHARGE=2 COLLISION_ENERGY=0.0 66.052002 16.924999 70.066002 382.247009 75.056 30.27 84.044998 149.154999 86.097 357.390991 130.050003 257.096985 147.076004 162.061005 170.044998 140.251007 187.072006 165.628006 201.123001 424.408997 204.098007 123.889 212.102997 520.070984 217.919006 33.768002 261.15799 12.064 285.014008 5.788 303.194 90.135002 314.151001 11.337 END IONS BEGIN IONS SCANS=5660 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5661 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5662 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5663 PEPMASS=452.39401 CHARGE=1 COLLISION_ENERGY=0.0 50.176998 45.784 51.299 25.459 55.862 53.183998 56.657001 54.796001 80.269997 38.973 89.059998 5005.946777 133.085999 2272.437012 177.112 44.985001 217.994003 650.559998 218.378998 1428.98999 218.621994 37.060001 219.266006 172.623001 239.149002 901.057007 280.666992 9.019 299.285004 8.457 303.196991 752.536011 315.445007 8.003 329.618988 7.091 END IONS BEGIN IONS SCANS=5664 PEPMASS=452.39401 CHARGE=1 COLLISION_ENERGY=0.0 51.122002 147.235992 52.627998 139.845993 60.096001 41.901001 67.624001 71.176003 89.059998 2064.854004 133.085999 930.864014 141.623993 44.323002 149.563995 37.188 170.766006 31.923 217.001007 27.584 223.453995 50.193001 225.093002 150.848007 END IONS BEGIN IONS SCANS=5665 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5666 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5667 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5668 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5669 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5670 PEPMASS=452.39401 CHARGE=1 COLLISION_ENERGY=0.0 50.605 56.820999 50.798 28.212 61.077999 36.074001 70.171997 27.773001 89.059998 1137.129028 113.168999 36.367001 133.085999 526.791992 150.544006 31.667 170.035004 30.476 204.813004 35.632 END IONS BEGIN IONS SCANS=5671 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5672 PEPMASS=454.77499 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 56.949001 83.450996 32.088001 85.065002 324.122009 102.967003 218.315002 130.031998 257.153992 142.085999 366.243011 145.085999 961.801025 147.035995 766.888977 184.097 239.044006 195.014008 266.138 212.041 64.321999 244.119003 91.661003 281.097992 123.041 283.078003 304.830994 293.062012 63.893002 314.67099 25.311001 319.131989 243.729004 349.126007 7.159 END IONS BEGIN IONS SCANS=5673 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5674 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5675 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5676 PEPMASS=453.20901 CHARGE=1 COLLISION_ENERGY=0.0 53.235001 112.045998 69.033997 85.752998 70.066002 386.602997 86.097 330.832001 89.411003 79.241997 100.216003 84.617996 219.804993 84.681 221.003006 502.393005 224.149002 179.416 END IONS BEGIN IONS SCANS=5677 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5678 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5679 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5680 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5681 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5682 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5683 PEPMASS=453.267 CHARGE=1 COLLISION_ENERGY=0.0 53.706001 90.238998 57.220001 44.041 81.07 340.27301 95.085999 295.569 119.085999 278.044006 121.100998 111.251999 123.116997 255.701004 151.074997 257.265991 159.279007 95.211998 END IONS BEGIN IONS SCANS=5684 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5685 PEPMASS=453.34299 CHARGE=1 COLLISION_ENERGY=0.0 50.369999 46.417 55.055 45.138 83.085999 120.109001 86.097 118.040001 100.112 1266.238037 111.043999 60.039001 128.070999 109.967003 139.085999 94.161003 182.154007 372.421997 209.164993 802.765015 210.149002 802.72699 218.123993 74.140999 219.695007 168.457993 226.190994 308.966003 303.196014 23.356001 309.839996 10.391 326.279999 132.880005 336.227997 213.522003 354.07901 4.017 370.333008 11.327 END IONS BEGIN IONS SCANS=5686 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5687 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5688 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5689 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5690 PEPMASS=454.26501 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 327.028992 69.07 71.829002 71.085999 432.161011 78.968002 175.621002 122.957001 357.67099 136.973007 31.746 152.966995 49.937 180.962006 491.240997 194.977997 4.952 198.973007 25.805 212.988998 27.054001 247.082001 2.855 275.700989 0.67 279.109009 0.547 304.037994 0.881 END IONS BEGIN IONS SCANS=5691 PEPMASS=454.302 CHARGE=1 COLLISION_ENERGY=0.0 57.034 44.224998 59.049 2640.674072 103.075996 470.998993 115.074997 176.186005 117.091003 17.795 131.070007 2061.193115 183.337006 17.004999 210.110001 93.809998 219.873001 87.734001 221.205994 40.488998 225.117996 89.459 266.125 36.589001 295.953003 10.968 303.205994 27.204 END IONS BEGIN IONS SCANS=5692 PEPMASS=455.159 CHARGE=1 COLLISION_ENERGY=0.0 56.691002 12.276 70.066002 9.998 76.022003 217.434006 82.490997 11.486 84.058998 56.528999 120.081001 746.65802 142.031998 57.750999 162.022003 158.615997 179.048004 212.320999 187.054001 16.773001 220.240005 47.952 225.033005 16.186001 233.059006 238.048996 248.119003 22.313 277.118988 12.735 295.92099 11.186 308.089996 79.718002 317.092987 14.507 END IONS BEGIN IONS SCANS=5693 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5694 PEPMASS=455.19199 CHARGE=1 COLLISION_ENERGY=0.0 50.576 6.738 50.953999 4.671 55.071999 4.635 59.733002 4.939 60.056 8.007 72.081001 40.084 114.102997 122.779999 115.086998 5.728 121.028 607.585022 122.860001 4.495 131.130005 40.500999 187.112 6.15 203.033997 138.061996 219.005005 20.599001 221.042007 686.275024 279.063995 29.025 301.671997 4.856 303.190002 8.213 307.059998 120.642998 325.070007 96.484001 395.160004 35.221001 END IONS BEGIN IONS SCANS=5695 PEPMASS=455.22501 CHARGE=1 COLLISION_ENERGY=0.0 50.578999 750.255005 56.377998 10.616 67.055 20.9 83.085999 27.968 97.100998 129.294998 107.085999 27.76 113.805 202.546005 125.096001 196.313004 171.100998 20.386 189.112 193.363998 211.093994 958.80603 229.091003 117.197998 245.138 192.024002 247.102005 61.431 267.119995 725.945007 285.123993 115.523003 289.683014 2.285 303.195007 34.666 352.028992 8.163 372.359985 13.833 390.757996 11.712 405.681 2.757 END IONS BEGIN IONS SCANS=5696 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5697 PEPMASS=456.73801 CHARGE=1 COLLISION_ENERGY=0.0 55.055 262.980988 58.097 208.649002 70.066002 1034.845947 84.065002 467.243988 86.097 457.196991 110.070999 71.565002 116.669998 70.875 150.434006 67.224998 195.710007 70.640999 198.268997 55.73 223.490997 99.086998 225.037003 466.38501 234.210999 63.543999 279.023987 82.067001 298.996002 76.705002 331.117004 107.768997 END IONS BEGIN IONS SCANS=5698 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5699 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5700 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5701 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5702 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5703 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5704 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5705 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5706 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5707 PEPMASS=456.983 CHARGE=1 COLLISION_ENERGY=0.0 50.814999 487.415009 64.502998 43.359001 94.605003 142.623001 105.088997 43.458 114.333 192.576004 121.027 137.580002 130.393005 43.768002 165.544998 45.629002 175.673996 40.120998 177.766006 48.213001 219.173004 1013.122009 225.289993 39.832001 249.244995 47.620998 279.790985 44.719002 303.194 193.408997 306.670013 54.423 END IONS BEGIN IONS SCANS=5708 PEPMASS=459.655 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 262.468994 70.066002 213.638 73.037003 664.330017 87.044998 738.820007 89.059998 8112.35498 103.041 1761.133057 133.085999 3485.437012 147.067993 73.154999 177.112 652.406006 200.139008 26.638 218.936005 116.527 221.033997 166.397003 239.149002 11.551 283.174988 13.803 292.095001 1.229 300.415009 1.217 303.199005 35.172001 319.140015 1.223 359.046997 1.097 371.225006 6.539 379.141998 0.513 390.667999 1.343 415.252991 49.429001 423.188995 0.263 END IONS BEGIN IONS SCANS=5709 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5710 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5711 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5712 PEPMASS=456.31699 CHARGE=1 COLLISION_ENERGY=0.0 50.761002 12.25 51.479 22.377001 57.077 89.492996 59.049999 5361.680176 74.097 42.710999 103.075996 858.36499 117.091003 194.490997 131.070999 3925.551025 189.112 7.662 196.716003 32.716999 218.539993 26.177999 220.412994 87.582001 220.828995 10.917 224.130005 7.587 280.959991 2.04 302.177002 3.35 303.19101 29.851999 342.669006 0.62 358.513 5.547 400.425995 5.925 END IONS BEGIN IONS SCANS=5713 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5714 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5715 PEPMASS=458.26801 CHARGE=2 COLLISION_ENERGY=0.0 54.223999 15.621 70.064003 2044.79895 72.081001 260.377014 74.059998 19.885 86.097 1076.937988 104.053001 169.341995 116.070999 426.834991 158.100006 244.289001 183.130997 67.442001 201.123001 342.309998 203.121002 681.380981 225.089996 50.671001 229.154007 808.796021 231.115997 429.813995 279.419006 11.443 300.226013 9.711 331.399994 9.8 344.201996 3.738 350.552002 8.579 END IONS BEGIN IONS SCANS=5716 PEPMASS=457.33801 CHARGE=1 COLLISION_ENERGY=0.0 55.084 23.358999 67.543999 15.539 70.066002 43.896999 70.300003 13.573 70.921997 14.203 86.097 1714.427979 117.073997 13.528 133.658005 8.951 142.589005 8.709 168.492996 8.874 180.203995 15.019 199.179993 443.35199 220.667999 25.636999 225.132996 9.433 227.175003 336.431 231.169998 211.341995 END IONS BEGIN IONS SCANS=5717 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5718 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5719 PEPMASS=458.12299 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 131.156006 72.081001 53.832001 76.022003 39.325001 84.071999 45.605 86.097 108.778 122.071999 106.449997 142.031998 45.869999 151.039001 2150.23291 162.022003 35.905998 200.492004 18.277 215.048004 12.372 220.794006 40.320999 226.052994 68.067001 247.384995 12.044 254.048004 43.708 311.069 30.316 END IONS BEGIN IONS SCANS=5720 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5721 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5722 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5723 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5724 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5725 PEPMASS=458.245 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 2875.947021 86.094002 833.486023 87.056 810.15802 88.040001 108.191002 116.070999 529.940002 125.070999 127.341003 166.087006 96.791 167.080994 93.777 185.091995 808.367981 213.087006 633.973022 225.076996 272.769989 235.074997 225.255997 252.102005 1424.427979 297.122986 713.741028 298.106995 188.363998 310.102997 56.306999 315.132996 881.554993 328.113007 548.232971 363.34201 8.113 378.132996 61.359001 END IONS BEGIN IONS SCANS=5726 PEPMASS=458.33301 CHARGE=1 COLLISION_ENERGY=0.0 52.823002 19.57 57.034 209.466995 59.049999 1050.694946 75.044998 134.520004 115.075996 70.431999 117.091003 219.113998 133.085999 138.774002 213.612 16.799 219.270996 92.693001 END IONS BEGIN IONS SCANS=5727 PEPMASS=458.34799 CHARGE=1 COLLISION_ENERGY=0.0 52.577 42.972 57.070999 175.207993 57.723 31.893999 71.085999 345.992004 85.101997 259.533997 89.059998 649.437988 121.065002 475.584991 133.085999 196.826004 160.330994 15.177 165.091003 166.942993 209.117004 59.347 218.352997 72.510002 220.464005 52.494999 221.992996 43.553001 247.205994 74.531998 291.231995 60.338001 303.197998 55.737999 315.179993 97.678001 317.204987 17.200001 END IONS BEGIN IONS SCANS=5728 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5729 PEPMASS=458.78799 CHARGE=2 COLLISION_ENERGY=0.0 72.127998 19.944 73.028999 21.486 80.055 70.221001 87.043999 62.654999 89.059998 495.968994 102.068001 68.779999 133.085999 232.106995 173.570007 22.91 187.813995 27.058001 225.145996 46.160999 302.131989 24.639 303.214996 24.912001 317.919006 26.275999 371.160004 42.327999 388.187012 571.140991 414.165009 115.719002 416.178986 28.372 441.178009 18.982 477.485992 29.843 484.557007 15.358 635.026001 35.139999 END IONS BEGIN IONS SCANS=5730 PEPMASS=459.18799 CHARGE=1 COLLISION_ENERGY=0.0 51.737999 25.872999 70.065002 21.464001 83.050003 45.636002 86.097 75.064003 96.745003 18.332001 113.75 20.75 159.867996 12.272 168.688995 39.043999 217.923996 95.07 220.371994 69.224998 222.791 20.559 227.117996 64.325996 232.029999 18.652 272.139008 50.602001 303.187012 100.948997 307.338989 21.900999 343.164001 184.686005 346.174988 90.092003 371.160004 235.464005 388.186005 1184.253052 414.164001 203.804993 416.182007 156.507996 END IONS BEGIN IONS SCANS=5731 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5732 PEPMASS=459.22 CHARGE=1 COLLISION_ENERGY=0.0 51.022999 15.739 52.277 2.226 83.011002 47.216999 96.989998 89.144997 112.013 148.938004 113.021004 282.414001 168.076004 33.333 179.104004 44.698002 195.098999 51.617001 209.115005 596.013977 224.138 226.899994 225.091995 283.716003 234.970001 85.719002 259.07901 29.815001 287.074005 14.035 END IONS BEGIN IONS SCANS=5733 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5734 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5735 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5736 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5737 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5738 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5739 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5740 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5741 PEPMASS=460.20401 CHARGE=1 COLLISION_ENERGY=0.0 50.823002 24.534 55.928001 19.082001 67.718002 18.933001 82.066002 92.785004 83.518997 19.747 110.059998 153.382004 138.054993 293.29599 173.095993 97.023003 201.046997 22.815001 203.061996 112.794998 219.057007 701.20697 225.042007 31.683001 312.11499 230.837006 312.523987 19.471001 339.927002 8.873 END IONS BEGIN IONS SCANS=5742 PEPMASS=461.40302 CHARGE=2 COLLISION_ENERGY=0.0 64.157997 28.528999 72.081001 178.699005 84.044998 195.425003 86.097 310.079987 126.055 380.428009 128.070999 261.997009 138.054993 1158.159058 144.065994 93.483002 168.065994 249.828003 173.091995 399.061005 204.087006 98.203003 225.016006 101.083 245.908005 23.299 262.140015 69.357002 301.136993 20.775 302.135986 25.966999 303.195007 35.674 421.26001 20.417999 433.368011 9.462 476.084015 21.559 486.673004 10.459 525.994019 8.962 659.45697 23.790001 716.354004 45.907001 END IONS BEGIN IONS SCANS=5743 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5744 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5745 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5746 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5747 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5748 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5749 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5750 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5751 PEPMASS=460.27701 CHARGE=1 COLLISION_ENERGY=0.0 55.055 53.335999 57.192001 8.865 60.044998 125.664001 70.061996 29.812 72.081001 1878.01001 86.097 200.860001 115.086998 199.759995 131.082001 54.693001 132.102005 162.733994 143.085999 325.084991 159.082993 166.406998 187.108002 162.755997 219.134003 252.990005 225.054001 34.386002 242.149994 96.279999 276.01001 6.672 294.054993 5.797 300.19101 4.489 324.828003 6.798 END IONS BEGIN IONS SCANS=5752 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5753 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5754 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5755 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5756 PEPMASS=461.677 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 549.16803 72.081001 28.834 85.885002 29.969 86.097 352.350006 89.059998 35.978001 120.081001 146.175003 157.514999 31.955 159.380005 31.674 166.085999 72.528999 217.328003 25.344 218.270004 507.46701 303.207001 41.377998 305.834015 43.061001 427.697998 37.279999 433.170013 43.504002 END IONS BEGIN IONS SCANS=5757 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5758 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5759 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5760 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5761 PEPMASS=461.22299 CHARGE=1 COLLISION_ENERGY=0.0 52.995998 26.063999 62.417 20.927 84.044998 299.55899 86.097 493.268005 90.055 166.694 102.055 391.145996 155.080994 60.919998 163.218994 17.080999 197.128006 304.634003 201.087006 419.960999 215.139008 414.354004 218.973999 68.967003 225.080002 147.727005 243.132996 25.424999 END IONS BEGIN IONS SCANS=5762 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5763 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5764 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5765 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5766 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5767 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5768 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5769 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5770 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5771 PEPMASS=462.26999 CHARGE=1 COLLISION_ENERGY=0.0 60.082001 65.357002 69.070999 47.019001 84.044998 513.64801 86.097 138.718994 96.044998 511.617004 126.055 485.428986 147.171997 39.882999 187.147995 245.261993 205.158997 771.117981 218.285004 57.848 223.186996 528.697021 225.143997 59.063999 247.169006 50.441002 265.179993 220.134003 303.208008 51.376999 330.204987 166.354996 341.058014 10.952 348.216003 555.22699 360.216003 537.213013 372.216003 10.44 378.226013 270.773987 390.230011 9.392 END IONS BEGIN IONS SCANS=5772 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5773 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5774 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5775 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5776 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5777 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5778 PEPMASS=462.34601 CHARGE=2 COLLISION_ENERGY=0.0 65.319 42.437 72.773003 56.542 105.385002 43.971001 117.079002 986.455017 121.297997 49.868 126.978996 49.07 175.132996 158.218002 190.639999 53.970001 215.660004 49.744999 221.580994 350.393005 230.347 39.645 354.803986 47.516998 END IONS BEGIN IONS SCANS=5779 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5780 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5781 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5782 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5783 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5784 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5785 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5786 PEPMASS=464.185 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1959.126953 59.049999 62.542 71.085999 673.663025 73.028999 674.229004 85.101997 378.696014 89.059998 440.855988 164.362 8.529 171.138 5371.73877 185.153 493.281006 199.169006 246.039001 222.438995 16.848 225.091995 295.695007 227.201004 87.689003 253.311005 8.215 291.721008 7.758 303.181 11.627 344.332001 6.26 347.687988 5.117 348.671997 7.49 366.664001 1.808 422.634003 1.39 END IONS BEGIN IONS SCANS=5787 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5788 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5789 PEPMASS=463.13 CHARGE=1 COLLISION_ENERGY=0.0 53.666 20.283001 73.046997 67.125999 74.097 21.659 81.101997 37.847 91.057999 418.266998 116.125999 47.381001 153.764999 10.62 167.054993 272.609985 218.052994 73.836998 218.380997 304.817993 223.063004 653.148987 225.046005 1018.06897 227.022003 96.496002 283.029999 157.699997 285.01001 113.063004 299.061005 1231.06604 303.192993 19.76 351.122009 76.537003 355.067993 18.684 END IONS BEGIN IONS SCANS=5790 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5791 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5792 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5793 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5794 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5795 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5796 PEPMASS=464.12 CHARGE=1 COLLISION_ENERGY=0.0 51.244999 33.161999 70.066002 375.906006 86.375 40.717999 87.056 116.737 105.099998 116.330002 116.070999 56.998001 120.081001 543.525024 167.042999 48.424999 177.063995 165.110001 195.074005 277.023987 220.634995 186.906998 227.046997 113.638 278.063995 271.165985 279.05899 243.048004 296.082001 28.709 303.196014 210.070007 335.03299 480.790985 353.072998 27.886999 END IONS BEGIN IONS SCANS=5797 PEPMASS=464.23499 CHARGE=1 COLLISION_ENERGY=0.0 55.375 64.651001 56.900002 30.349001 63.606998 13.938 79.234001 43.063 87.862999 35.779999 119.085999 111.839996 120.055 16.193001 147.080002 2245.708008 154.938004 12.144 193.263 14.359 221.167007 52.735001 221.391998 46.165001 222.807007 65.878998 244.953003 75.871002 264.128998 45.632999 277.915985 41.716999 END IONS BEGIN IONS SCANS=5798 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5799 PEPMASS=464.267 CHARGE=1 COLLISION_ENERGY=0.0 67.055 102.379997 69.07 165.865997 81.07 302.183014 88.040001 419.174988 95.085999 378.653992 109.100998 326.946991 123.116997 171.612 137.132004 76.311996 207.210007 216.496002 217.195007 249.544998 221.132996 64.292999 225.039001 40.449001 235.205002 259.591003 276.056 21.391001 294.243988 69.828003 END IONS BEGIN IONS SCANS=5800 PEPMASS=464.267 CHARGE=1 COLLISION_ENERGY=0.0 55.216 34.257 57.034 31.164 69.07 235.886002 114.092003 301.016998 115.075996 204.914001 120.012001 208.779007 133.031998 80.490997 179.037003 571.351013 196.063995 163.317993 202.106995 170.203003 216.069 206.649994 225.125 33.391998 234.078995 473.981995 274.110992 13.814 292.122009 139.899994 END IONS BEGIN IONS SCANS=5801 PEPMASS=464.26801 CHARGE=1 COLLISION_ENERGY=0.0 50.890999 37.702 67.055 297.632996 81.07 290.558014 95.085999 128.572998 109.101997 282.264008 120.012001 336.821991 135.117004 134.903 160.078995 182.612 178.052994 75.153999 179.037003 701.276001 196.063995 381.104004 219.781998 251.462006 223.371002 42.598999 225.042007 39.001999 251.197006 29.856001 263.962006 29.097 324.200012 13.14 329.18399 22.816 338.230988 237.809006 346.190002 61.403 348.647003 21.143 END IONS BEGIN IONS SCANS=5802 PEPMASS=464.285 CHARGE=1 COLLISION_ENERGY=0.0 50.513 25.754999 58.751999 22.447001 73.092003 24.329 83.085999 33.214001 97.101997 207.682999 107.085999 89.855003 125.098 352.338989 182.292007 28.1 185.093994 23.864 189.112 230.022995 203.128006 145.526993 222.432999 62.013 227.128006 431.604004 245.139008 150.865005 259.153015 45.409 END IONS BEGIN IONS SCANS=5803 PEPMASS=464.28601 CHARGE=1 COLLISION_ENERGY=0.0 54.351002 54.575001 71.050003 665.989014 84.044998 436.341003 96.044998 733.481995 113.059998 114.511002 126.055 854.929993 144.065002 334.445007 178.085999 48.384998 196.097 630.601013 208.095993 443.346008 214.106995 112.317001 220.429993 37.876999 274.128998 36.497002 301.654999 5.138 303.188995 55.536999 362.234009 3.835 380.242004 146.102005 END IONS BEGIN IONS SCANS=5804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5805 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5806 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5807 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5809 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5810 PEPMASS=464.82999 CHARGE=2 COLLISION_ENERGY=0.0 67.703003 54.412998 80.617996 40.162998 81.030998 145.957001 117.091003 338.015991 120.93 40.174 133.947998 45.389 149.912003 38.297001 218.059998 275.122009 225.104004 79.07 303.194 66.674004 439.654999 54.929001 563.380981 50.854 621.416016 192.511993 679.458008 485.484009 680.466003 44.395 705.767029 48.549999 END IONS BEGIN IONS SCANS=5811 PEPMASS=465.16599 CHARGE=1 COLLISION_ENERGY=0.0 56.035 26.695999 62.938 25.059 84.724998 24.337 91.055 94.038002 105.875999 22.809 106.065002 101.518997 171.082001 28.062 187.964996 23.436001 221.375 60.106998 223.406998 33.82 225.082001 958.48999 255.112 257.285004 267.088989 372.06601 301.117004 90.771004 302.126007 36.486 315.147003 249.914001 343.144012 532.913025 375.170013 274.532013 385.153015 242.908997 401.735992 29.903 403.167999 89.799004 END IONS BEGIN IONS SCANS=5812 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5813 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5814 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5815 PEPMASS=465.25 CHARGE=1 COLLISION_ENERGY=0.0 53.373001 15.355 54.314999 11.615 61.205002 32.400002 64.926003 12.217 86.097 586.367981 113.108002 136.873001 130.065002 94.509003 132.080994 110.914001 141.102005 846.406982 159.091995 521.25 187.087006 141.962997 219.031006 52.665001 219.723007 42.438 227.154999 49.453999 235.399002 13.379 272.174988 184.199005 284.694 13.09 293.127991 3.646 293.498993 3.03 300.171997 14.269 END IONS BEGIN IONS SCANS=5816 PEPMASS=465.271 CHARGE=1 COLLISION_ENERGY=0.0 55.055 13.39 70.066002 52.689999 72.081001 1008.377991 77.578003 17.544001 86.097 114.264 120.081001 606.106018 156.266998 17.474001 173.128998 134.651001 176.106995 246.369995 217.154999 114.862999 221.128998 166.929001 231.112 326.31601 249.123993 74.742996 303.209015 13.667 END IONS BEGIN IONS SCANS=5817 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5818 PEPMASS=465.34299 CHARGE=1 COLLISION_ENERGY=0.0 56.386002 24.671 57.034 1088.064941 59.049999 284.191986 81.07 73.983002 99.081001 118.260002 115.075996 89.738998 128.819 15.678 152.985001 15.671 157.123001 115.727997 189.819 15.565 225.076996 82.971001 227.414993 16.747999 251.537003 18.107 271.337006 26.122 END IONS BEGIN IONS SCANS=5819 PEPMASS=465.37799 CHARGE=1 COLLISION_ENERGY=0.0 51.786999 26.368 52.905998 23.908001 66.627998 29.461 70.364998 26.319 72.321999 25.243 89.059998 2180.194092 133.085999 835.973999 177.113007 145.505005 191.996994 18.879999 217.988007 92.488998 218.533997 122.720001 225.069 55.772999 249.332993 12.976 293.244995 13.671 303.201996 98.830002 352.251007 23.907 END IONS BEGIN IONS SCANS=5820 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5821 PEPMASS=466.228 CHARGE=1 COLLISION_ENERGY=0.0 53.002998 2.372 69.027 1826.866943 87.043999 370.257996 105.055 85.494003 131.070999 6.781 155.070007 405.031006 173.080994 144.899994 191.091003 61.561001 218.75 2.986 223.559006 7.318 241.106995 22.83 259.117004 48.157001 277.128998 10.424 303.177002 0.991 345.153015 0.927 END IONS BEGIN IONS SCANS=5822 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5823 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5824 PEPMASS=466.241 CHARGE=1 COLLISION_ENERGY=0.0 51.803001 161.335999 56.341 36.354 58.308998 34.860001 74.233002 32.245998 74.559998 32.805 128.544998 32.214001 148.891998 36.155998 150.052002 32.84 157.085999 29.483 191.061996 21.334999 220.059998 118.695999 225.113007 121.777 252.085007 391.753998 270.095001 409.475006 292.627991 35.360001 305.171997 55.362 346.197998 848.312988 352.527008 27.219 370.200012 167.337006 391.713013 34.402 392.912994 25.636999 END IONS BEGIN IONS SCANS=5825 PEPMASS=466.28299 CHARGE=1 COLLISION_ENERGY=0.0 51.723 101.419998 52.946999 59.118 81.07 129.647003 89.005997 168.869995 95.085999 138.483994 120.012001 934.424988 122.027 301.649994 160.042999 81.397003 178.052994 214.268997 179.037003 1907.256958 196.063995 989.661987 218.981995 88.610001 220.520004 40.669998 221.251007 48.601002 301.506012 15.106 322.237 206.425003 END IONS BEGIN IONS SCANS=5826 PEPMASS=466.28299 CHARGE=1 COLLISION_ENERGY=0.0 50.419998 45.327 67.055 259.912994 69.07 69.414001 81.07 372.665985 83.085999 332.11499 88.040001 1876.859009 121.100998 525.038025 135.117004 428.804993 149.591003 20.660999 212.057999 65.054001 219.210007 368.634003 221.222 64.319 225.087997 125.084 225.326004 66.922997 237.220993 748.718018 278.247009 60.120998 296.721985 7.664 303.191986 28.024 324.252991 993.346985 355.026001 6.478 394.109009 21.743 END IONS BEGIN IONS SCANS=5827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5828 PEPMASS=466.30099 CHARGE=1 COLLISION_ENERGY=0.0 51.841 49.140999 67.055 73.317001 81.07 116.427002 84.044998 1605.378052 95.085999 282.851013 96.044998 1277.66394 121.100998 368.773987 126.055 1905.197998 144.065002 632.765015 191.179993 392.916992 209.190002 84.259003 219.121002 617.455017 222.182007 59.375 225.080002 119.800003 233.188995 78.484001 287.740997 17.169001 303.194 208.834 334.237 470.851013 339.575989 19.233999 346.238007 55.287998 364.251007 48.729 394.256989 4.282 412.268005 6.482 END IONS BEGIN IONS SCANS=5829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5830 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5832 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5833 PEPMASS=468.366 CHARGE=1 COLLISION_ENERGY=0.0 54.251999 154.947006 57.070999 1002.429993 71.091003 1160.380981 73.065002 102.907997 85.101997 430.091003 89.059998 21177.287109 133.087006 9816.732422 151.097 12.152 177.108994 1905.677979 195.121994 65.819 223.432999 13.18 223.641998 15.848 225.072998 1890.817993 239.149002 187.994995 283.174988 2340.976074 303.197998 306.084991 306.694 0.099 329.712006 0.103 350.11499 0.091 365.813995 0.1 386.572998 0.082 404.535004 0.089 406.088989 0.073 409.303986 0.087 END IONS BEGIN IONS SCANS=5834 PEPMASS=467.16199 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 42.351002 74.005997 452.333008 84.044998 67.149002 86.097 457.850006 92.016998 87.078003 122.009003 671.538025 132.102005 310.533997 143.117996 182.707001 189.123001 211.729004 189.998993 90.042999 207.024994 132.667007 218.156006 37.926998 219.895996 45.136002 279.04599 99.137001 290.115997 12.431 295.536987 7.706 END IONS BEGIN IONS SCANS=5835 PEPMASS=467.181 CHARGE=1 COLLISION_ENERGY=0.0 50.618999 53.337002 51.048 34.966 61.667999 15.586 70.051003 59.754002 91.055 258.52301 106.065002 1123.892944 179.042007 39.834999 219.886002 62.915001 225.130005 70.513 229.119995 131.464996 244.119995 3603.337891 257.127991 2175.802002 258.135986 1268.86499 286.131012 3520.843994 303.144012 1184.546997 304.140991 1697.213989 317.165009 344.621002 345.160004 2031.359009 377.186005 459.483002 387.170013 907.077026 390.157013 163.154007 405.179993 342.591003 431.161011 23.346001 END IONS BEGIN IONS SCANS=5836 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5837 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5838 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5839 PEPMASS=467.19901 CHARGE=1 COLLISION_ENERGY=0.0 51.108002 25.215 70.066002 32.061001 72.082001 82.752998 85.065002 30.101999 118.032997 128.035995 130.033005 154.451996 136.076004 32.528 145.085999 103.894997 147.059006 565.47998 183.112 84.035004 223.384003 48.394001 224.089005 89.397003 245.042007 110.223999 283.515991 26.947001 295.126007 45.222 303.190002 130.244995 319.13501 86.822998 336.145996 28.653999 END IONS BEGIN IONS SCANS=5840 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5842 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5844 PEPMASS=467.30099 CHARGE=2 COLLISION_ENERGY=0.0 73.028999 130.324997 80.055 114.202003 87.044998 99.832001 89.059998 779.374023 102.068001 106.643997 133.085999 416.666992 146.093994 29.066999 155.098999 30.773001 177.112 138.283005 219.709 49.313999 221.138 25.781 267.858002 4.407 277.925995 4.11 283.175995 6.434 297.109985 3.576 298.962006 3.517 301.458008 3.725 END IONS BEGIN IONS SCANS=5845 PEPMASS=467.90701 CHARGE=2 COLLISION_ENERGY=0.0 68.037003 25.695 70.066002 2543.248047 74.038002 40.134998 84.074997 908.198975 86.097 746.487976 120.081001 848.536011 129.102005 246.998993 132.102005 65.040001 153.102005 89.941002 157.097 56.68 171.113007 62.601002 219.175995 43.674999 225.087006 142.557007 226.119003 58.402 244.128998 58.782001 263.139008 550.414001 303.204987 28.091 313.148987 41.452999 341.144012 21.921 359.153992 41.889 364.716003 14.066 384.281006 15.647 428.174988 38.237 444.243988 3.63 446.187012 15.932 513.265991 1.87 541.26001 3.052 557.322998 2.206 559.268982 2.362 646.276978 3.213 654.338013 2.577 END IONS BEGIN IONS SCANS=5846 PEPMASS=467.75299 CHARGE=2 COLLISION_ENERGY=0.0 69.509003 37.076 70.066002 108.242996 72.081001 810.632019 86.097 175.382996 120.081001 92.239998 127.051003 99.417 152.149002 24.66 163.953003 25.162001 175.119003 175.225998 201.123001 28.348 219.718994 323.096008 303.200989 31.643 375.226013 23.247 382.942993 22.474001 END IONS BEGIN IONS SCANS=5847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5848 PEPMASS=468.13699 CHARGE=1 COLLISION_ENERGY=0.0 54.051998 17.625999 58.771 17.163 70.066002 1142.775024 85.647003 16.577999 86.097 82.007004 114.705002 16.714001 183.057999 74.178001 184.042999 572.268982 207.059006 59.544998 223.246994 62.153 225.065002 215.455994 253.065002 184.078003 271.074005 172.330002 283.460999 15.151 312.046997 200.600998 319.654999 17.243 END IONS BEGIN IONS SCANS=5849 PEPMASS=468.25699 CHARGE=1 COLLISION_ENERGY=0.0 52.027 297.716003 60.075001 43.859001 67.32 58.411999 102.024002 29.208 114.501999 53.320999 138.507996 30.215 214.039993 44.138 218.738998 79.178001 220.563995 61.667999 221.244003 93.616997 225.035004 50.277 237.953995 53.120998 280.815002 50.625999 300.174988 14.358 303.200989 29.533001 306.204987 158.763 307.187988 230.619995 348.213989 1488.406982 360.213013 155.220993 367.074005 52.446999 372.213989 422.394012 390.222992 111.732002 393.214996 30.172001 END IONS BEGIN IONS SCANS=5850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5851 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5852 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5853 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5854 PEPMASS=468.38901 CHARGE=1 COLLISION_ENERGY=0.0 50.894001 200.582001 51.562 160.884003 52.651001 147.796005 54.179001 114.490997 56.366001 156.621002 89.059998 25916.023438 133.085999 12314.524414 177.112 2130.550049 177.324997 0.919 196.414001 0.83 214.514008 0.809 225.078003 4456.958984 301.410004 0.057 311.589996 0.053 318.993011 0.053 325.687988 0.064 361.800995 0.042 375.598999 0.052 399.113007 0.059 END IONS BEGIN IONS SCANS=5855 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5858 PEPMASS=468.38901 CHARGE=1 COLLISION_ENERGY=0.0 52.618 39.498001 59.131001 83.896004 64.022003 34.352001 68.93 84.322998 89.059998 785.218994 133.085999 410.618988 151.955994 33.709999 157.884003 33.152 163.679001 34.395 180.274994 33.729 225.102997 139.188004 283.175995 134.091995 END IONS BEGIN IONS SCANS=5859 PEPMASS=468.38901 CHARGE=1 COLLISION_ENERGY=0.0 64.962997 103.672997 66.171997 34.285 77.495003 41.612 89.059998 1084.05603 104.780998 54.984001 133.085999 508.877991 136.074005 43.035999 143.535004 59.294998 END IONS BEGIN IONS SCANS=5860 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5863 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5864 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5865 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5868 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5871 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5872 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5873 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5875 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5876 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5878 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5880 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5882 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5887 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5888 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5890 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5892 PEPMASS=468.38901 CHARGE=1 COLLISION_ENERGY=0.0 50.93 42.938999 57.153999 40.674 61.304001 37.994999 69.426003 43.964001 89.059998 931.013 104.875 39.131001 133.085999 422.544006 150.608002 33.027 222.257004 269.46701 253.539001 35.449001 END IONS BEGIN IONS SCANS=5893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5895 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5896 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5897 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5898 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5899 PEPMASS=468.38901 CHARGE=1 COLLISION_ENERGY=0.0 51.835999 121.606003 55.43 44.903 58.075001 108.295998 87.681 46.269001 89.059998 974.551025 133.085999 485.265015 157.947006 62.025002 END IONS BEGIN IONS SCANS=5900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5902 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5903 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5909 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115.086998 162.039001 120.081001 1079.415039 158.093002 22.1 175.119003 219.050003 190.098007 98.011002 222.181 70.920998 225.052002 75.380997 263.772003 22.941 287.148987 308.897003 304.177002 80.166 END IONS BEGIN IONS SCANS=5949 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5950 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5953 PEPMASS=469.34201 CHARGE=2 COLLISION_ENERGY=0.0 96.011002 47.724998 103.075996 643.726013 109.315002 40.674 115.075996 58.883999 117.091003 992.513 131.070007 2784.304932 175.132996 133.764999 187.261002 38.131001 218.718994 544.221985 222.776993 30.993999 225.117996 167.445999 300.475006 58.233002 303.199005 23.395 352.234985 19.107 369.355988 47.983002 579.346008 16.461 END IONS BEGIN IONS SCANS=5954 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5955 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5959 PEPMASS=470.272 CHARGE=1 COLLISION_ENERGY=0.0 50.25 122.575996 52.250999 386.631989 70.250999 22.018999 84.569 23.198 103.462997 23.211 117.568001 75.677002 133.839996 21.419001 163.595001 21.490999 166.048004 16.700001 219.076004 37.726002 225.085007 168.080994 226.069 181.563004 244.080002 155.274002 249.182999 854.408997 251.964996 25.867001 308.222992 52.931999 350.230011 1036.905029 362.230011 104.014999 374.230011 223.018005 384.265991 15.283 392.240997 142.201004 END IONS BEGIN IONS SCANS=5960 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5961 PEPMASS=472.129 CHARGE=1 COLLISION_ENERGY=0.0 58.865002 29.396 70.065002 3464.129883 72.081001 488.247009 84.050003 54.275002 86.095001 1023.208008 99.056 145.397003 143.117996 201.884995 157.112 377.31601 185.104004 512.617004 187.104004 897.247986 205.119003 162.764008 215.139008 1556.334961 218.996002 35.757999 243.169998 29.872999 302.17099 400.932007 303.192993 42.419998 341.988007 4.205 END IONS BEGIN IONS SCANS=5962 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5963 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5964 PEPMASS=471.62201 CHARGE=1 COLLISION_ENERGY=0.0 50.575001 27.351 57.034 78.456001 59.049999 1637.973999 65.112 25.004 89.059998 125.349998 117.091003 435.316986 125.781998 22.841 150.311005 23.135 165.669006 23.426001 181.084 28.966999 219.617996 86.055 220.095993 303.071991 295.821014 24.969 END IONS BEGIN IONS SCANS=5965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5966 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5967 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5968 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5969 PEPMASS=471.18301 CHARGE=1 COLLISION_ENERGY=0.0 50.182999 7.163 52.352001 41.404999 70.274002 10.091 72.238998 4.523 109.026001 16.445999 127.037003 35.556999 136.705994 4.258 139.386002 3.884 157.334 4.299 195.061996 594.922974 213.072998 392.945007 218.416 5.446 223.063995 15.805 225.317993 8.642 281.098999 903.218994 299.109985 558.096985 303.200989 1.419 361.437012 0.846 367.135986 367.227997 END IONS BEGIN IONS SCANS=5970 PEPMASS=471.198 CHARGE=1 COLLISION_ENERGY=0.0 50.622002 43.938999 65.740997 35.370998 95.050003 36.355999 97.087997 135.233002 105.07 33.696999 125.097 92.667999 135.811005 29.160999 220.123993 122.239998 221.014008 85.182999 221.744003 71.419998 227.065994 647.700989 245.069 1371.011963 263.079987 573.297974 283.085999 113.338997 301.096008 285.812012 END IONS BEGIN IONS SCANS=5971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5972 PEPMASS=471.82001 CHARGE=2 COLLISION_ENERGY=0.0 80.424004 37.317001 81.031998 140.507004 103.075996 151.649994 116.848 72.349998 124.490997 29.221001 131.070007 662.676025 162.052994 27.011999 201.751007 30.459 208.662003 33.833 218.132004 194.850998 220.156998 115.348999 303.194 121.514 363.903992 31.089001 547.406982 30.061001 621.416016 294.428986 END IONS BEGIN IONS SCANS=5973 PEPMASS=472.17499 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 53.181 57.07 80.649002 70.066002 77.848 74.005997 103.422997 84.044998 155.690002 112.040001 142.033997 130.050003 1003.513 163.074997 39.994999 167.016006 203.134003 184.042999 130.929993 197.063004 293.813995 223.078995 47.416 240.104996 274.037994 270.042999 124.892998 302.14801 8.164 303.195007 41.902 326.104004 77.250999 343.131012 53.493999 356.733002 3.549 368.496002 3.128 397.143005 41.666 END IONS BEGIN IONS SCANS=5974 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5975 PEPMASS=472.255 CHARGE=1 COLLISION_ENERGY=0.0 50.084999 24.541 53.914001 17.587999 70.066002 852.22699 86.098999 216.764008 94.394997 18.575001 127.085999 493.562012 155.080994 418.264008 159.091995 369.316986 183.149994 47.272999 217.854996 165.975998 219.003998 82.875999 219.770996 16.211 284.135986 8.214 301.153015 26.474001 303.207001 18.377001 313.166992 9.306 332.667999 18.023001 341.160004 38.112 347.104004 22.653 END IONS BEGIN IONS SCANS=5976 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5978 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5979 PEPMASS=472.30301 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 171.223007 67.055 33.714001 81.07 259.174011 83.085999 193.983994 95.085999 372.730011 109.100998 192.804001 188.485992 9.793 202.296997 9.865 218.319 63.138 221.675995 53.598999 225.044998 40.249001 264.268005 285.059998 282.278992 391.240997 300.290009 686.028015 303.201996 26.282 END IONS BEGIN IONS SCANS=5980 PEPMASS=472.354 CHARGE=1 COLLISION_ENERGY=0.0 51.653 31.434999 53.277 36.946999 53.769001 23.948 57.070999 263.621002 85.101997 548.705017 89.059998 1734.259033 116.213997 24.938999 121.065002 201.322998 130.401993 24.263 133.085999 594.754028 203.979996 28.030001 218.854004 440.915985 219.880997 351.039001 220.209 74.389999 233.188995 26.785999 277.888 18.516001 303.200989 209.906006 315.181 49.41 315.779999 17.141001 END IONS BEGIN IONS SCANS=5981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5983 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5984 PEPMASS=472.76099 CHARGE=2 COLLISION_ENERGY=0.0 70.065002 379.911011 74.060997 209.705994 86.092003 699.226013 102.186996 49.063999 131.082001 301.315002 141.065994 318.070007 147.520004 48.466999 159.076996 180.970993 201.662003 47.464001 219.983002 63.964001 220.509003 182.138 225.063995 39.485001 318.123993 40.877998 421.167999 30.458 444.774994 46.473 515.585022 35.449001 600.379028 43.973 615.138977 33.23 715.406006 46.948002 END IONS BEGIN IONS SCANS=5985 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5986 PEPMASS=473.258 CHARGE=1 COLLISION_ENERGY=0.0 61.168999 16.104 65.028 15.082 75.724998 17.042999 86.097 133.557999 110.070999 691.458008 122.071999 57.826 123.079002 567.538025 124.086998 1045.70105 146.944 16.104 197.128006 75.106003 203.619995 16.465 218.404999 38.858002 219.470993 59.563999 225.143005 18.375999 243.136002 17.433001 269.157013 15.285 275.881012 20.535 282.112 8.599 END IONS BEGIN IONS SCANS=5987 PEPMASS=473.759 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 397.752991 74.060997 80.056 86.097 204.914993 101.070999 322.350006 120.081001 112.233002 129.065994 161.218002 131.082001 102.348999 186.087006 37.501999 217.134003 99.178001 218.854004 159.951996 225.050995 41.921001 245.128006 31.395 302.694 28.103001 330.692993 36.153999 332.091003 39.599998 412.082001 36.084 END IONS BEGIN IONS SCANS=5988 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5991 PEPMASS=474.06699 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 58.432999 84.044998 68.857002 86.097 100.197998 103.039001 154.860001 105.977997 514.067017 130.050003 180.113998 131.044998 310.337006 175.983002 18.417 209.003998 114.185997 219.097 70.285004 225.029007 32.967999 239.001007 16.393 241.996994 94.092003 303.201996 23.893 327.531006 18.500999 339.64801 17.43 345.024994 72.184998 347.634003 20.379999 381.5 24.632999 END IONS BEGIN IONS SCANS=5992 PEPMASS=474.29099 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 202.574997 72.081001 115.791 86.097 219.686005 87.044998 467.815002 89.059998 1107.770996 103.039001 1470.078003 133.085999 672.344971 147.065002 95.634003 177.112 116.872002 217.981003 74.151001 219.332993 75.250999 219.636993 107.272003 219.955002 37.784 252.533005 10.724 END IONS BEGIN IONS SCANS=5993 PEPMASS=474.29199 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 16.452 83.060997 59.147999 84.044998 121.635002 86.097 828.664001 101.070999 48.452999 105.977997 113.653 129.065994 258.175995 169.134003 84.594002 196.143997 404.38501 197.128006 264.213989 214.154999 436.601013 224.139008 153.113007 242.149002 104.422997 303.178986 4.441 306.686005 7.756 337.222992 37.127998 END IONS BEGIN IONS SCANS=5994 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5995 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5998 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5999 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6000 PEPMASS=475.259 CHARGE=1 COLLISION_ENERGY=0.0 50.23 20.121 51.957001 14.796 61.011002 76.723999 70.066002 110.067001 84.081001 1376.904053 86.097 84.681 116.070999 88.765999 131.330994 7.809 132.084 3647.288086 203.102005 56.094002 209.697006 7.589 218.945007 9.14 219.154999 8.638 225.078003 55.702999 245.167999 133.335999 273.162994 172.850998 303.191986 14.799 360.196014 62.199001 396.221008 1.345 END IONS BEGIN IONS SCANS=6001 PEPMASS=475.272 CHARGE=1 COLLISION_ENERGY=0.0 55.055 100.872002 61.011002 407.821991 67.055 148.770996 81.07 384.618988 97.101997 244.042999 105.037003 516.629028 125.096001 442.108002 133.031998 287.463013 143.106995 130.970993 147.117004 212.578995 193.203003 15.526 222.621002 24.33 225.128006 22.524 263.321014 20.107 END IONS BEGIN IONS SCANS=6002 PEPMASS=475.285 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 242.559998 72.081001 25.414 75.027 79.417999 86.068001 355.851013 98.059998 465.764008 115.086998 663.205994 138.091003 138.832001 148.095993 17.617001 163.089996 138.423996 168.048004 72.330002 219.498001 60.125 219.985992 60.438999 225.056 26.856001 227.138 295.181 231.042007 93.960999 303.184998 28.195999 341.088989 17.055 347.035004 18.709999 391.097992 19.451 396.313995 17.259001 END IONS BEGIN IONS SCANS=6003 PEPMASS=475.29199 CHARGE=1 COLLISION_ENERGY=0.0 51.658001 18.318001 69.086998 24.955999 70.066002 2020.607056 72.081001 45.407001 86.097 814.625977 98.059998 31.215 120.081001 605.687988 128.440002 21.32 183.149002 688.950989 211.143997 331.196014 217.132996 440.587006 217.983002 160.011993 231.169998 60.109001 245.128006 346.01001 303.194 91.490997 321.75 9.583 328.222992 118.192001 337.977997 8.179 349.26001 5.112 END IONS BEGIN IONS SCANS=6004 PEPMASS=475.29199 CHARGE=1 COLLISION_ENERGY=0.0 52.780998 19.837 70.066002 195.024994 72.081001 149.261993 86.097 310.835999 116.070999 201.841995 120.081001 347.862 144.807999 14.711 163.147003 16.528999 190.352997 15.992 219.149002 294.877991 223.386002 29.108 224.136002 23.778 229.154007 90.847 247.143997 207.710007 299.640015 15.077 379.559998 15.244 391.296997 21.747 END IONS BEGIN IONS SCANS=6005 PEPMASS=475.33701 CHARGE=1 COLLISION_ENERGY=0.0 57.948002 31.475 60.104 26.791 83.085999 57.015999 84.044998 272.60199 96.044998 93.407997 126.055 961.236023 138.054993 2618.030029 144.065994 423.937012 168.065002 463.605011 186.076004 191.524002 220.850006 26.85 221.134003 55.196999 225.080002 84.807999 237.220993 26.124001 254.248001 223.235001 303.196991 34.888 333.395996 3.495 351.795013 21.216 END IONS BEGIN IONS SCANS=6006 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6008 PEPMASS=476.20599 CHARGE=1 COLLISION_ENERGY=0.0 50.029999 66.783997 59.366001 20.371 74.005997 1048.644043 76.022003 167.699005 89.059998 132.630997 109.100998 350.325012 133.100998 439.190002 151.112 382.851013 162.022003 253.903 169.121994 858.205017 177.033005 970.619019 220.212997 97.084 224.837997 48.615002 231.042999 190.878006 244.136993 266.904999 303.19101 103.737 312.125 8.625 330.13501 8.202 347.162994 142.427994 END IONS BEGIN IONS SCANS=6009 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6010 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6011 PEPMASS=476.272 CHARGE=1 COLLISION_ENERGY=0.0 52.195 24.062 53.341999 17.462 60.044998 155.054001 70.066002 94.260002 86.097 548.968018 132.102005 238.684998 145.061005 202.035995 173.128998 747.861023 189.123993 182.559006 201.123001 190.977997 204.175003 19.188 217.921005 75.980003 219.660995 217.837997 276.154999 106.031998 303.197998 63.080002 END IONS BEGIN IONS SCANS=6012 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6013 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6014 PEPMASS=476.306 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 151.759003 72.081001 142.356003 86.097 302.10199 87.044998 354.667999 89.059998 5682.095215 131.070007 55.860001 133.085999 2345.290039 157.188995 11.39 177.112 368.141998 218.119003 57.046001 220.147995 10.837 221.138 23.605 225.065002 61.071999 239.149002 9.831 278.86499 12.963 283.174988 8.635 303.190002 62.389 327.200989 1.64 333.53299 7.488 354.921997 0.308 371.230011 1.313 375.153992 0.265 END IONS BEGIN IONS SCANS=6015 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6016 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6017 PEPMASS=477.11099 CHARGE=1 COLLISION_ENERGY=0.0 53.681 30.898001 70.066002 34.004002 74.005997 322.244995 106.986 270.5 107.994003 95.390999 130.050003 249.078995 138.054993 132.403 145.061005 376.997009 177.033005 102.462997 199.070999 206.537994 201.998993 93.296997 210.013 506.894989 218.052002 80.662003 245.041 84.910004 264.023987 59.925999 287.950012 14.106 303.200012 87.935997 END IONS BEGIN IONS SCANS=6018 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6019 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6020 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6021 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6022 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6023 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6024 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6025 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6026 PEPMASS=478.30099 CHARGE=1 COLLISION_ENERGY=0.0 52.452 57.528 59.049999 196.880997 84.431999 52.02 97.102997 50.834999 119.085999 50.278999 125.096001 178.466995 135.117004 61.485001 153.126999 139.013 189.112 69.871002 217.145004 52.854 225.052994 62.407001 227.128006 217.203003 245.139999 49.605999 255.158997 212.802994 286.981995 68.649002 END IONS BEGIN IONS SCANS=6027 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6028 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6029 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6030 PEPMASS=478.58701 CHARGE=2 COLLISION_ENERGY=0.0 71.085999 176.320999 80.055 173.746994 85.101997 44.324001 87.055 106.328003 89.059998 1133.905029 133.085999 512.200989 177.112 138.054001 192.050003 37.633999 193.173004 39.362 221.589996 93.546997 225.044006 43.834 303.196991 63.909 304.109985 34.702 403.261993 37.923 403.803986 36.438 END IONS BEGIN IONS SCANS=6031 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6032 PEPMASS=478.41 CHARGE=1 COLLISION_ENERGY=0.0 57.07 1339.911987 59.053001 702.177002 71.085999 1262.607056 85.101997 766.867981 87.043999 294.613007 117.091003 56.208 140.106995 27.238001 145.533005 17.444 158.117996 40.658001 164.619003 18.066999 219.048004 16.301001 222.442001 35.771 224.003998 29.66 225.070007 192.817993 282.563995 17.771 286.928009 16.215 331.627014 18.944 349.776001 23.641001 END IONS BEGIN IONS SCANS=6033 PEPMASS=479.18701 CHARGE=1 COLLISION_ENERGY=0.0 73.572998 13.431 84.044998 205.119995 96.044998 86.772003 98.059998 144.014008 126.055 829.137024 138.054993 2794.000977 144.065002 592.547974 168.065994 850.232971 186.076004 605.156982 204.085999 717.885986 218.813004 25.5 219.257996 13.137 225.029007 31.212 278.984009 4.738 303.201996 7.575 307.977997 1.916 END IONS BEGIN IONS SCANS=6034 PEPMASS=479.25 CHARGE=1 COLLISION_ENERGY=0.0 56.938 11.443 70.066002 156.335999 86.097 273.497986 116.070999 501.091003 119.049004 42.251999 136.076004 1556.677002 173.128006 36.915001 183.112 59.241001 218.582993 19.416 221.662994 23.528 223.106995 53.155998 279.134003 144.651001 299.705994 5.178 303.184998 6.218 END IONS BEGIN IONS SCANS=6035 PEPMASS=479.28699 CHARGE=1 COLLISION_ENERGY=0.0 56.759998 12.74 59.881001 11.203 60.991001 11.073 65.143997 11.657 86.097 522.434021 100.771004 11.278 132.102005 137.209 136.074005 1183.244995 157.134003 77.794998 203.139008 106.518997 218.809006 23.174 220.529999 24.509001 223.216995 23.410999 249.160004 508.143005 277.153992 198.686005 290.865997 9.162 303.299011 12.963 363.617004 8.803 END IONS BEGIN IONS SCANS=6036 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6037 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6038 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6039 PEPMASS=479.76401 CHARGE=2 COLLISION_ENERGY=0.0 69.07 116.041 70.066002 84.667999 78.574997 21.391001 85.082001 23.061001 86.097 1678.081055 90.055 50.764 160.524994 15.471 162.074005 14.944 191.031998 22.636 218.723999 119.120003 225.143005 22.275999 245.179001 22.135 253.167007 115.198997 270.679993 22.947001 294.145996 15.016 303.195007 26.674999 316.791992 11.67 372.700012 24.875999 513.356018 11.727 528.276001 11.334 545.171997 20.291 552.804016 12.658 571.317993 58.646999 643.302002 303.018005 644.304016 28.83 756.383972 26.598 END IONS BEGIN IONS SCANS=6040 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6041 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6042 PEPMASS=481.07401 CHARGE=2 COLLISION_ENERGY=0.0 61.011002 52.155998 70.066002 146.994003 86.097 235.358994 102.055 69.844002 110.070999 124.992996 120.081001 113.063004 136.063995 448.766998 175.070999 57.953999 185.056 39.299 196.567993 32.250999 219.464996 354.932007 250.091995 50.375 263.630005 43.956001 273.596008 28.110001 285.681 29.495001 END IONS BEGIN IONS SCANS=6043 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6044 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6045 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6046 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6047 PEPMASS=480.354 CHARGE=1 COLLISION_ENERGY=0.0 57.034 1035.833008 59.049999 109.751999 59.298 19.263 81.07 24.167999 99.081001 110.821999 115.074997 187.425003 157.121994 191.406006 161.766006 15.004 220.416 119.346001 220.854004 89.059998 234.949005 22.399 303.200989 39.902 END IONS BEGIN IONS SCANS=6048 PEPMASS=480.754 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 107.407997 72.081001 210.473999 84.044998 174.815994 86.097 597.674988 102.055 240.300995 132.102005 317.962006 157.108002 40.195 183.147995 22.517 197.128006 88.456001 217.082001 47.783001 225.171005 163.541 243.134003 90.776001 245.076996 64.504997 298.138 18.608 303.196014 21.681 354.213989 4.768 355.519989 4.319 371.239014 31.362 377.77301 3.923 382.208008 15.82 399.234985 56.736 436.338013 4.133 441.244995 24.695999 458.270996 47.522999 540.31897 3.456 557.341003 93.110001 558.346985 14.629 567.323975 3.179 585.333984 54.617001 628.375977 32.039001 683.335999 33.801998 700.362976 198.132004 701.361023 53.061001 721.528015 4.487 801.405029 16.591 829.401001 49.299999 END IONS BEGIN IONS SCANS=6049 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6050 PEPMASS=481.26099 CHARGE=1 COLLISION_ENERGY=0.0 51.712002 44.404999 53.472 1523.209961 69.433998 45.604 70.066002 167.796005 86.097 169.925995 120.314003 551.844971 147.080994 21.877001 162.181 19.173 191.104996 17.974001 217.929001 34.243 218.384995 112.883003 219.498993 174.098999 END IONS BEGIN IONS SCANS=6051 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6052 PEPMASS=483.12399 CHARGE=1 COLLISION_ENERGY=0.0 50.360001 106.217003 50.792 114.960999 57.073002 1868.714966 71.091003 1509.55896 89.059998 86970.773438 133.085999 40583.65625 177.112 8942.698242 195.123001 15.545 217.985992 23.537001 218.330994 544.890991 218.856995 847.700989 225.082993 3487.278076 283.174988 9624.735352 303.197998 1622.119995 END IONS BEGIN IONS SCANS=6053 PEPMASS=482.19199 CHARGE=1 COLLISION_ENERGY=0.0 53.466 39.837002 53.833 29.891001 67.918999 24.568001 69.484001 27.493 76.191002 22.242001 133.677994 26.410999 136.074997 196.774994 138.054993 128.910004 159.078003 28.579 164.070007 186.632004 182.044998 354.707001 214.110001 37.673 222.895004 68.181999 225.113007 37.486 257.127991 33.470001 273.122986 416.665985 299.105988 29.586 301.118011 906.015015 327.097992 147.186996 330.920013 31.226 END IONS BEGIN IONS SCANS=6054 PEPMASS=482.23499 CHARGE=2 COLLISION_ENERGY=0.0 71.079002 17.868 72.081001 37.209999 84.044998 155.061996 96.044998 45.318001 126.055 340.627014 138.054993 1130.404053 144.065002 270.061005 168.065002 232.651993 186.076004 207.181 204.085999 159.488998 217.891006 44.539001 224.759003 25.791 229.078995 18.775 257.113007 47.491001 303.240997 43.624001 344.195007 5.733 354.209991 14.742 368.498993 19.422001 575.312988 10.01 588.294983 12.36 END IONS BEGIN IONS SCANS=6055 PEPMASS=482.23599 CHARGE=1 COLLISION_ENERGY=0.0 51.580002 26.5 52.641998 28.739 53.581001 177.531998 72.081001 30.139 86.097 44.252998 125.209999 20.889999 141.406998 18.829 218.294006 90.093002 218.798004 75.307999 219.455994 95.415001 240.923996 21.393 252.084 23.989 281.993011 21.121 303.200012 98.739998 320.18399 380.888 321.166992 247.871994 362.192993 1077.223999 374.194 197.837006 386.192993 240.615005 428.200012 17.858 434.214996 27.500999 446.214996 472.122986 END IONS BEGIN IONS SCANS=6056 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6057 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6058 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6059 PEPMASS=482.78299 CHARGE=1 COLLISION_ENERGY=0.0 50.314999 40.726002 55.276001 17.306 57.033001 4175.444824 59.049999 5004.687988 81.07 91.294998 99.081001 644.120972 115.074997 492.984985 117.091003 1840.220947 117.428001 14.044 157.121994 721.638977 175.132996 373.062988 218.360992 26.334999 219.5 49.206001 220.636993 53.402 221.399002 76.186996 233.175003 34.379002 295.227997 5.241 303.196991 185.317001 312.282013 3.993 323.704987 2.605 416.28299 1.145 END IONS BEGIN IONS SCANS=6060 PEPMASS=482.405 CHARGE=1 COLLISION_ENERGY=0.0 51.473 67.143997 54.153 91.188004 55.133999 33.347 55.569 158.919006 57.012001 50.386002 89.059998 26708.988281 133.085999 12225.679688 177.112 3146.333008 220.684006 2.148 221.766998 45.807999 223.082993 0.812 225.072998 2246.093018 274.549988 0.624 314.524994 0.037 327.687988 0.033 END IONS BEGIN IONS SCANS=6061 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6062 PEPMASS=482.405 CHARGE=1 COLLISION_ENERGY=0.0 50.424999 67.638 52.154999 60.363998 53.719002 13.543 76.223 102.350998 77.790001 40.007999 89.059998 5295.09082 133.085007 2517.321045 177.112 589.067017 213.332001 9.138 222.141006 14.152 222.809006 523.340027 223.830994 20.025 224.365005 183.513 283.174988 245.169998 309.654999 6.82 316.19101 7.772 365.364014 7.248 END IONS BEGIN IONS SCANS=6063 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6064 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6065 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6066 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6067 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6068 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6069 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6070 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6071 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6072 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6073 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6074 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6075 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6076 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6077 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6078 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6079 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6080 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6081 PEPMASS=483.19101 CHARGE=1 COLLISION_ENERGY=0.0 56.049999 136.658997 61.011002 73.783997 104.053001 457.777008 119.424004 19.726999 120.081001 398.221008 130.065002 28.302 132.080994 87.084999 205.082001 60.59 206.098999 243.852005 225.108994 68.436996 235.108994 17.875 251.121994 394.221985 END IONS BEGIN IONS SCANS=6082 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6083 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6084 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6085 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6086 PEPMASS=484.25201 CHARGE=1 COLLISION_ENERGY=0.0 51.803001 45.122002 53.804001 270.410004 72.702003 21.934999 74.551003 21.530001 99.300003 23.422001 123.551003 23.507 166.294006 20.447001 207.248001 21.82 218.320999 81.473999 221.580994 236.078995 225.141006 16.962999 240.675003 25.474001 251.742004 22.438999 303.184998 14.673 308.209991 21.1 322.199005 146.281998 323.182007 273.51001 346.199005 50.099998 364.209015 1255.343994 376.209991 187.246994 388.209015 222.871994 406.218994 185.580994 420.23999 13.35 436.233002 19.906 448.230011 560.219971 END IONS BEGIN IONS SCANS=6087 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6088 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6089 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6090 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6091 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6092 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6093 PEPMASS=484.38101 CHARGE=1 COLLISION_ENERGY=0.0 67.055 134.977005 69.070999 214.763 81.07 245.473007 83.085999 167.613998 95.085999 287.144012 109.101997 169.026993 149.132996 34.471001 210.287994 21.002001 225.093002 106.301003 238.621994 18.777 245.225998 147.953003 263.237 164.895004 280.263 40.681999 337.221008 48.918999 END IONS BEGIN IONS SCANS=6094 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6095 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6096 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6097 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6098 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6099 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6100 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6101 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6102 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6103 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6104 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6105 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6106 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6107 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6108 PEPMASS=487.14899 CHARGE=1 COLLISION_ENERGY=0.0 53.734001 29.492001 70.044998 68.290001 84.044998 139.210999 86.097 98.151001 99.056 76.212997 126.037003 126.679001 145.061005 364.562988 177.033005 231.751999 184.042999 331.229004 186.059006 321.476013 199.070999 426.710999 217.914993 43.901001 237.067993 165.069 288.122986 26.889 303.188995 53.161999 330.109985 95.195 340.100006 22.131001 349.223999 20.698999 END IONS BEGIN IONS SCANS=6109 PEPMASS=487.20901 CHARGE=1 COLLISION_ENERGY=0.0 64.233002 18.225 70.043999 183.550995 83.060997 78.316002 84.044998 97.970001 86.097 573.64801 143.117996 78.209 145.061005 90.839996 153.065994 25.841 196.143997 173.770996 197.128006 173.427994 199.072006 97.281998 214.154999 152.104004 225.123993 49.397999 238.052994 48.151001 281.160004 23.899 283.074005 22.506001 304.084991 23.577 END IONS BEGIN IONS SCANS=6110 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6111 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6112 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6113 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6114 PEPMASS=487.28699 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 30.535999 84.044998 102.934998 86.097 353.381989 87.056 387.571991 98.024002 39.693001 115.050003 162.843994 132.076996 642.992981 181.061005 58.870998 184.072006 66.677002 198.087006 13.734 209.054993 162.932999 226.082001 302.588013 243.108994 457.485992 293.161011 61.16 294.144989 52.265999 311.17099 24.482 322.138 22.466999 339.162994 18.082001 END IONS BEGIN IONS SCANS=6115 PEPMASS=487.28799 CHARGE=1 COLLISION_ENERGY=0.0 57.862999 8.248 69.07 29.000999 70.066002 16.146999 75.056 87.253998 86.097 524.987 87.056 71.741997 141.065994 107.462997 143.117996 829.742981 169.061005 90.288002 171.113007 419.648987 186.087006 230.817993 212.091003 110.996002 229.117996 129.330994 242.149002 77.691002 246.143997 115.385002 254.149994 73.378998 300.156006 25.358999 303.191986 7.702 311.170013 19.833 END IONS BEGIN IONS SCANS=6116 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS 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88.115997 307.860992 25.179001 321.244995 4.113 342.548004 3.786 359.205994 71.774002 END IONS BEGIN IONS SCANS=6126 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6127 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6128 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6129 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6130 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6131 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6132 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6133 PEPMASS=489.802 CHARGE=1 COLLISION_ENERGY=0.0 56.715 26.15 59.049999 18.799 60.465 48.422001 70.065002 2269.738037 72.019997 54.998001 86.097 1077.421021 120.081001 239.209 129.065994 18.245001 169.132996 223.697006 197.128006 94.472 201.123001 200.498001 218.108002 120.098 221.731003 55.707001 263.139008 650.390015 287.151001 100.024002 291.86499 9.303 303.197998 44.258999 304.177002 3.046 368.709991 37.061001 369.212006 14.806 372.817993 8.575 387.225006 3.827 393.223999 22.822001 401.141998 4.03 462.881989 9.199 537.271973 2.254 540.294006 137.824997 541.291992 4.856 589.343994 14.035 639.359985 107.181999 640.359985 16.798 736.413025 94.670998 737.413025 30.347 END IONS BEGIN IONS SCANS=6134 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6135 PEPMASS=489.29901 CHARGE=1 COLLISION_ENERGY=0.0 52.754002 60.57 57.034 253.584 70.699997 66.112999 74.005997 305.359985 88.994003 64.980003 133.031998 382.039001 150.059006 71.167999 160.044006 38.339001 179.037003 445.565002 237.223999 54.584 END IONS BEGIN IONS SCANS=6136 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6137 PEPMASS=491.05301 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 1615.458008 72.081001 355.394012 86.094002 733.169006 120.081001 219.845993 129.102005 395.282013 136.076004 760.341003 183.149002 514.526001 211.143997 331.667999 218.826996 109.098999 228.171005 99.241997 233.113007 384.329987 251.102005 87.447998 261.106995 161.322006 281.148987 54.528999 303.196991 66.903 310.212006 39.074001 350.101013 7.254 351.730011 113.377998 378.201996 18.431 393.247986 3.756 438.307007 4.965 537.377991 4.526 656.718018 7.833 670.288025 7.881 677.104004 6.408 709.896973 9.387 END IONS BEGIN IONS SCANS=6138 PEPMASS=489.98401 CHARGE=2 COLLISION_ENERGY=0.0 73.028999 321.112 80.055 293.382996 87.044998 672.512024 89.059998 3122.284912 103.039001 798.658997 133.085999 1565.113037 147.065002 86.453003 155.098999 53.743999 177.112 428.411011 221.138 26.177 222.022003 79.146004 223.457001 9.535 225.057999 42.661999 296.803986 4.666 303.203003 5.044 304.102997 8.426 329.791992 5.14 347.126007 4.749 357.075989 5.137 414.734009 11.168 450.687012 9.701 END IONS BEGIN IONS SCANS=6139 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6140 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6141 PEPMASS=490.22101 CHARGE=1 COLLISION_ENERGY=0.0 51.941002 17.746 58.995998 13.648 71.156998 14.595 74.005997 178.093002 76.022003 98.971001 81.07 33.798 116.016998 181.419006 144.011002 174.492004 147.117004 92.883003 162.022003 770.520996 165.128006 46.451 179.048996 55.591999 221.399994 40.263 222.789993 34.370998 240.141006 54.346001 258.152008 100.401001 313.178986 23.798 END IONS BEGIN IONS SCANS=6142 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6143 PEPMASS=490.26999 CHARGE=1 COLLISION_ENERGY=0.0 58.209 60.539001 64.670998 44.966999 66.369003 37.243999 91.055 107.472 105.033997 383.484985 117.07 224.712006 134.095993 197.149002 194.117996 224.475998 219.977997 141.569 224.106003 204.348007 225.113998 67.634003 302.023987 31.143999 303.20401 47.397999 315.898987 77.421997 END IONS BEGIN IONS SCANS=6144 PEPMASS=490.28699 CHARGE=1 COLLISION_ENERGY=0.0 58.581001 16.462 72.081001 37.405998 74.060997 586.406006 84.044998 108.904999 86.097 756.945984 113.070999 104.313004 141.065994 61.316002 169.132996 126.251999 187.143997 281.588989 215.139008 112.099998 224.102005 262.593994 231.169998 24.872 242.113007 387.582001 279.535004 12.243 309.192993 8.712 327.201996 10.609 END IONS BEGIN IONS SCANS=6145 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6146 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6147 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6148 PEPMASS=491.25299 CHARGE=1 COLLISION_ENERGY=0.0 64.944 25.719 70.066002 23.709 84.080002 1188.462036 102.092003 92.611 130.076996 26.594 135.339996 25.179001 177.807007 28.419001 203.102005 26.559999 214.604004 22.827 220.085999 97.070999 222.378998 22.476999 261.162994 34.387001 289.15799 16.639999 303.181 26.455 312.191986 95.290001 326.170013 25.464001 354.164001 33.938 376.187988 20.684 END IONS BEGIN IONS SCANS=6149 PEPMASS=491.315 CHARGE=1 COLLISION_ENERGY=0.0 57.034 189.464005 59.049999 58.124001 74.005997 293.17099 87.027 134.307999 115.021004 145.576996 133.031998 365.171997 150.057999 168.455994 160.042007 21.42 177.033005 114.004997 179.037003 320.631989 225.087006 12.362 236.057999 3.389 239.235992 47.521 256.263 897.476013 298.27301 33.264 303.196991 22.396 308.255005 17.634001 312.234985 16.056 361.322998 9.474 371.26001 16.823 388.286987 51.324001 398.27301 45.182999 END IONS BEGIN IONS SCANS=6150 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6151 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6152 PEPMASS=491.367 CHARGE=2 COLLISION_ENERGY=0.0 68.744003 53.868 87.043999 120.152 99.081001 62.987999 101.097 81.952003 115.075996 204.063995 117.078003 4034.965088 175.128998 902.179016 218.460999 131.494003 219.134003 46.588001 219.688004 134.524994 223.546997 47.979 233.175003 122.662003 303.203003 350.458008 308.497009 7.617 330.721985 8.11 361.002991 29.527 386.286987 10.088 403.953003 30.171 454.216003 34.811001 464.950012 34.382 469.769012 7.638 592.960022 40.174 END IONS BEGIN IONS SCANS=6153 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6154 PEPMASS=492.172 CHARGE=1 COLLISION_ENERGY=0.0 50.713001 12.201 53.235001 12.845 59.187 44.548 70.066002 1125.345947 86.097 88.764 116.070999 779.307983 120.081001 92.101997 127.085999 266.023987 155.082001 211.845993 197.102997 78.924004 212.102997 95.637001 219.981995 40.011002 225.057007 81.723999 270.106995 41.584 286.062988 1360.161011 327.131012 14.586 331.084015 519.367981 332.069 154.75 349.096008 634.500977 395.104004 7.679 434.72699 5.962 END IONS BEGIN IONS SCANS=6155 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6156 PEPMASS=492.42599 CHARGE=1 COLLISION_ENERGY=0.0 50.828999 40.675999 57.070999 109.791 65.978996 28.417999 89.186996 32.194 94.446999 35.321999 98.707001 20.087 150.781006 17.233999 171.138 480.82901 171.360001 32.401001 185.154007 842.708008 213.186005 89.735001 218.376007 107.127998 219.927994 38.084 303.207001 40.271999 END IONS BEGIN IONS SCANS=6157 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6158 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6159 PEPMASS=493.10599 CHARGE=1 COLLISION_ENERGY=0.0 52.651001 27.892 55.055 49.929001 76.022003 297.019012 87.027 135.356003 100.022003 304.239014 116.016998 22.737 142.031998 1256.718018 162.022003 178.492996 179.048004 217.033005 219.712006 76.803001 220.147995 102.022003 233.059006 120.18 305.791992 19.556 END IONS BEGIN IONS SCANS=6160 PEPMASS=493.16501 CHARGE=1 COLLISION_ENERGY=0.0 54.501999 13.125 58.743 10.632 66.699997 9.768 70.066002 22.212999 112.902 12.006 114.055 476.335999 135.080002 15.107 157.065002 11.631 163.891006 12.309 165.091003 12.392 219.942001 11.296 221.059998 70.697998 224.518005 18.205999 239.070007 1005.468994 255.102005 232.738998 286.841003 19.052999 304.127014 14.916 END IONS BEGIN IONS SCANS=6161 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6162 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6163 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6164 PEPMASS=493.21399 CHARGE=1 COLLISION_ENERGY=0.0 50.952999 12.422 70.066002 55.813 86.059998 373.75 98.059998 764.336975 115.086998 898.320007 136.076004 105.582001 148.097 95.875 219.531998 113.413002 225.039993 11.538 227.138 385.156006 236.296005 9.122 245.147995 12.628 285.056 10.205 297.335999 8.265 END IONS BEGIN IONS SCANS=6165 PEPMASS=493.26599 CHARGE=1 COLLISION_ENERGY=0.0 52.952 24.038 70.066002 157.901993 86.097 370.190002 115.086998 117.403999 116.070999 446.877014 136.076004 1007.987 187.143997 43.456001 197.128998 172.848007 220.022003 38.841999 220.214996 36.995998 225.126007 26.868 279.134003 192.309006 296.717987 15.697 300.084015 181.979996 303.204987 13.415 315.584015 17.489 END IONS BEGIN IONS SCANS=6166 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6167 PEPMASS=493.85101 CHARGE=2 COLLISION_ENERGY=0.0 73.287003 34.012001 81.031998 179.253006 117.091003 283.562012 127.829002 97.717003 129.416 38.379002 132.266006 45.306999 175.132996 36.611 197.188004 34.037998 218.324997 210.529999 225.061005 69.929001 232.869995 30.173 303.203003 53.848 621.408997 50.188999 679.458008 278.096985 737.497009 443.569 END IONS BEGIN IONS SCANS=6168 PEPMASS=494.259 CHARGE=1 COLLISION_ENERGY=0.0 56.306 72.181 69.033997 1418.146973 87.043999 198.363998 99.638 49.771 105.055 65.137001 115.487 45.569 155.070007 549.791016 173.080994 139.994995 191.091003 66.333 225.035004 160.225998 241.106995 25.722 247.893997 56.646999 259.118011 61.998001 END IONS BEGIN IONS SCANS=6169 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6170 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6171 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6172 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6173 PEPMASS=495.245 CHARGE=1 COLLISION_ENERGY=0.0 55.055 11.458 56.818001 3.575 72.082001 407.079987 88.040001 17.322001 91.055 16.028 118.085999 59.284 119.049004 32.868999 136.076004 1413.858032 187.106995 94.558998 190.123001 26.969 215.102997 64.028 233.113007 103.198997 235.143997 569.703979 263.139008 77.467003 303.190002 20.84 378.166992 5.697 418.755005 5.037 END IONS BEGIN IONS SCANS=6174 PEPMASS=495.26099 CHARGE=1 COLLISION_ENERGY=0.0 54.109001 26.076 67.457001 23.284 68.143997 57.612999 70.068001 711.265015 89.059998 26.739 95.049004 734.028992 130.065002 107.898003 135.044006 383.609985 182.059998 408.820007 210.091003 383.769012 215.139008 351.977997 218.735992 111.274002 224.139008 145.459 232.097 168.294998 279.113007 22.320999 END IONS BEGIN IONS SCANS=6175 PEPMASS=495.26999 CHARGE=2 COLLISION_ENERGY=0.0 70.066002 409.054993 72.081001 574.208984 86.097 268.212006 104.053001 56.078999 118.085999 407.886993 129.102005 268.914001 163.667007 36.355999 183.149002 139.296997 189.123001 201.832993 219.039993 90.205002 222.994995 78.356003 225.044006 44.716999 260.140015 32.530998 294.182007 21.868999 355.493011 31.309999 562.466003 46.205002 680.982971 18.26 END IONS BEGIN IONS SCANS=6176 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6177 PEPMASS=496.42099 CHARGE=1 COLLISION_ENERGY=0.0 50.196999 175.550003 50.453999 192.175995 50.726002 176.824005 51.486 194.380997 52.841999 362.096985 89.059998 42563.832031 133.085999 19814.146484 160.397995 0.513 177.110001 2474.717041 218.373993 21.386999 225.080002 6468.37793 229.464996 0.438 249.328995 0.409 283.173004 1820.373047 297.944 0.368 303.191986 7.311 END IONS BEGIN IONS SCANS=6178 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6179 PEPMASS=498.27899 CHARGE=1 COLLISION_ENERGY=0.0 55.181 52.988998 57.070999 1983.145996 71.085999 2132.612061 73.043999 1139.474976 85.100998 741.094971 89.059998 18896.496094 133.085999 8318.783203 155.167007 32.696999 157.110001 116.771004 177.112 1602.848022 195.123001 51.91 218.612 30.611 219.001007 1601.392944 219.335999 1113.456055 239.149002 28.690001 283.174988 1019.067993 303.195007 788.841003 327.200989 7.748 380.416992 0.077 410.104004 0.557 447.928986 0.025 END IONS BEGIN IONS SCANS=6180 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6181 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6182 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6183 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6184 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6185 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6186 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6187 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6188 PEPMASS=496.42001 CHARGE=1 COLLISION_ENERGY=0.0 56.832001 50.867001 75.094002 46.801998 77.160004 115.510002 78.931 53.662998 89.059998 850.208008 133.085999 450.700989 133.770004 44.694 166.945999 42.895 183.856995 44.355999 210.376999 45.790001 225.113007 119.196999 232.322006 53.834999 END IONS BEGIN IONS SCANS=6189 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6190 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6191 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6192 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6193 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6194 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6195 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6196 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6197 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6198 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6199 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6200 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS 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SCANS=6228 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6229 PEPMASS=500.047 CHARGE=1 COLLISION_ENERGY=0.0 57.034 898.211975 59.049999 13537.405273 103.075996 370.205994 115.078003 759.494995 117.077003 5409.694824 131.070007 2704.88501 175.130997 604.390015 189.112 4.988 219.550003 28.291 222.203003 10.001 225.080994 97.513 233.173996 43.651001 239.322006 2.703 303.196014 59.833 315.09201 1.685 327.873993 1.526 330.674988 0.582 361.838989 0.474 388.636993 0.426 403.589996 1.604 454.225006 0.248 465.31601 0.236 513.638977 0.302 564.046021 0.258 END IONS BEGIN IONS SCANS=6230 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6231 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6232 PEPMASS=500.508 CHARGE=1 COLLISION_ENERGY=0.0 53.66 24.385 70.066002 1564.957031 72.081001 72.214996 74.074997 105.639 86.097 456.996002 102.055 52.062 132.102997 33.59 143.117996 307.886993 171.113007 456.165009 181.097 41.647999 199.106995 320.416992 219.923004 44.577 224.770996 35.806999 233.149002 205.975006 243.134003 28.221001 289.639008 15.207 301.666992 6.959 312.190002 44.472 315.21701 15.546 END IONS BEGIN IONS SCANS=6233 PEPMASS=500.841 CHARGE=2 COLLISION_ENERGY=0.0 71.561996 25.327 81.030998 72.824997 83.839996 22.304001 92.870003 24.409 103.075996 107.380997 131.070007 487.100006 150.889999 21.547001 157.634995 19.343 177.218994 24.743 217.966003 154.516998 223.212006 63.320999 224.550995 24.695999 227.186005 22.589001 285.208008 22.469 303.191986 39.105 621.416016 103.399002 662.913025 29.944 679.455017 240.087997 680.468994 28.055 686.70697 25.603001 734.857971 21.158001 737.5 325.678986 END IONS BEGIN IONS SCANS=6234 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6235 PEPMASS=501.28601 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 355.041992 72.081001 166.595001 84.044998 325.329987 86.097 752.354004 120.081001 1749.755005 122.009003 267.686005 130.050003 281.269012 177.033005 190.210007 189.123001 102.285004 208.009003 115.487999 225.070007 289.790009 239.113007 150.951004 240.098007 108.978996 277.118988 59.619999 279.04599 168.136002 303.195007 22.104 305.095001 57.869999 350.117004 60.723999 350.356995 21.268 354.07901 58.826 418.682007 17.475 432.583008 4.0 637.72699 20.847 END IONS BEGIN IONS SCANS=6236 PEPMASS=501.16901 CHARGE=1 COLLISION_ENERGY=0.0 50.473 34.577999 51.921001 31.700001 55.683998 80.049004 70.066002 137.526993 72.081001 21.797001 86.097 23.059 136.076004 20.174 138.054993 313.830994 147.487 14.414 148.059998 14.182 208.057999 320.175995 218.608002 242.931 219.007996 71.642998 220.190002 288.572998 226.069 1389.719971 244.078003 230.253998 298.089996 1211.012939 303.194 173.677002 334.290009 24.041 351.11499 21.899 370.067993 11.523 397.65799 21.070999 401.191986 26.216 END IONS BEGIN IONS SCANS=6237 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6238 PEPMASS=501.30301 CHARGE=1 COLLISION_ENERGY=0.0 53.393002 34.091 84.044998 35.736 85.796997 30.929001 86.097 461.807007 89.332001 28.114 122.070999 43.395 161.093002 27.898001 182.128998 225.367996 183.113007 281.575012 200.139008 343.075989 210.123993 109.026001 222.697998 65.842003 228.134995 126.669998 298.833008 36.424 303.214996 44.081001 END IONS BEGIN IONS SCANS=6239 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6240 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6241 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6242 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6243 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6244 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6245 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6246 PEPMASS=502.37399 CHARGE=1 COLLISION_ENERGY=0.0 57.07 172.373001 63.139999 34.687 71.085999 266.804993 85.100998 157.048996 89.059998 389.436005 121.065002 248.378006 133.085999 214.798996 151.376007 31.622 165.091003 155.690002 222.307007 78.279999 225.059998 90.057999 247.429001 36.667999 END IONS BEGIN IONS SCANS=6247 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6248 PEPMASS=503.798 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 15.102 73.065002 97.983002 87.044998 487.436005 89.059998 5901.133789 107.070999 146.011993 131.070007 90.543999 133.085999 2533.693115 177.112 488.378998 218.220993 46.402 218.537994 45.695999 221.138 36.485001 239.147995 10.209 273.109009 32.548 283.174011 3.935 297.141998 0.908 301.772003 1.033 303.194 20.507999 320.971008 0.882 384.359009 0.931 415.25 0.588 432.207001 0.505 END IONS BEGIN IONS SCANS=6249 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6250 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6251 PEPMASS=504.202 CHARGE=1 COLLISION_ENERGY=0.0 59.626999 25.26 69.07 185.210007 72.081001 27.048 86.097 103.853996 89.059998 253.197998 125.059998 140.076004 133.102005 33.333 143.070007 739.380981 161.084 466.362 195.100998 81.008003 197.117004 97.586998 218.173996 81.611 225.087006 42.200001 231.042999 88.130997 272.130005 144.901993 303.18399 31.0 350.509003 12.595 358.131989 180.319 365.57901 19.768 375.157013 19.492001 END IONS BEGIN IONS SCANS=6252 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6253 PEPMASS=505.29401 CHARGE=1 COLLISION_ENERGY=0.0 53.971001 55.714001 56.483002 40.882999 73.011002 40.484001 95.085999 50.290001 99.056 329.692993 110.059998 111.242996 145.061005 482.059998 187.578003 34.493 193.748993 33.452 215.110001 39.625999 225.076996 247.942001 270.869995 39.976002 278.247009 257.600006 306.243011 911.885986 310.968994 40.377998 END IONS BEGIN IONS SCANS=6254 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6255 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6256 PEPMASS=506.116 CHARGE=1 COLLISION_ENERGY=0.0 54.537998 13.303 56.25 26.944 70.066002 58.914001 73.732002 12.245 86.097 42.027 129.996002 75.140999 136.076004 144.653 155.026993 74.117996 156.011002 733.583984 171.022003 146.438004 172.005997 218.403 225.106003 43.500999 230.063995 54.918999 247.052994 20.118999 255.059006 62.325001 273.069 926.86499 307.03299 14.739 319.075012 9.028 343.053009 114.883003 386.924011 13.962 393.709015 11.138 401.076996 12.768 407.386993 15.581 415.820007 10.54 END IONS BEGIN IONS SCANS=6257 PEPMASS=506.25601 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 87.822998 66.151001 10.56 73.974998 15.585 83.085999 135.526993 88.075996 218.677002 141.054993 127.417999 151.022003 920.190002 155.106003 13.016 157.210007 10.281 220.087997 49.058998 222.770004 38.228001 247.078995 174.018997 265.088989 157.490997 276.690002 21.931 END IONS BEGIN IONS SCANS=6258 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6259 PEPMASS=506.44101 CHARGE=1 COLLISION_ENERGY=0.0 57.07 104.617996 63.348999 19.318001 67.607002 19.521 71.085999 90.620003 82.885002 19.422001 96.418999 24.653999 152.951004 19.441 169.442001 17.938999 185.154007 811.471008 199.169006 518.007996 218.102005 111.785004 222.776001 37.188 227.201004 67.406998 303.207001 37.400002 350.799011 18.583 END IONS BEGIN IONS SCANS=6260 PEPMASS=507.19101 CHARGE=1 COLLISION_ENERGY=0.0 51.692001 21.537001 52.622002 15.095 70.066002 26.386999 72.081001 74.195 86.097 245.100998 113.853996 13.593 136.076004 18.534 143.354996 12.499 220.412003 48.417999 225.113998 58.297001 227.117996 395.362 228.126007 75.940002 269.127991 289.527008 272.115997 520.312012 286.130005 125.456001 287.138 1332.932007 298.130005 78.389999 315.134003 330.277008 331.112 10.764 END IONS BEGIN IONS SCANS=6261 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6262 PEPMASS=507.27301 CHARGE=1 COLLISION_ENERGY=0.0 60.476002 28.756001 62.534 23.166 69.07 77.078003 70.066002 474.312988 86.097 2148.99292 120.081001 883.781006 130.065002 22.382999 132.102005 22.004999 201.123001 376.352997 217.097 105.676003 225.100998 170.873993 235.108002 145.542999 238.095993 98.172997 263.10199 215.380997 297.110992 75.707001 303.187988 12.536 323.312012 20.684999 360.214996 302.570007 368.160004 23.291 370.136993 1152.062012 378.22699 82.271004 388.187012 60.696999 434.192993 25.747999 END IONS BEGIN IONS SCANS=6263 PEPMASS=507.31 CHARGE=1 COLLISION_ENERGY=0.0 57.07 307.942993 71.085999 279.035004 76.040001 236.167999 85.101997 148.837997 95.085999 154.501999 99.056 489.737 145.061005 797.656006 166.054001 16.524 220.688995 28.396 221.207993 29.239 225.037003 32.869999 234.042999 20.877001 239.237 156.524002 280.264008 137.559998 296.26001 19.242001 303.195007 24.08 308.259003 2585.221924 365.279999 40.911999 383.290985 233.524994 423.634003 4.439 END IONS BEGIN IONS SCANS=6264 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6265 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6266 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6267 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6268 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6269 PEPMASS=508.94 CHARGE=3 COLLISION_ENERGY=0.0 119.049004 113.647003 120.081001 171.257996 129.102005 139.451004 136.076004 1426.727051 155.080994 92.134003 157.097 116.754997 224.552994 22.475 225.145996 34.027 244.488007 18.235001 249.160004 409.246002 304.765991 21.624001 313.43399 20.082001 328.502991 20.656 381.217987 13.173 452.084991 21.239 455.257996 14.279 538.63501 12.051 581.314026 118.682999 650.406982 62.313999 699.484985 15.745 719.674011 23.039 END IONS BEGIN IONS SCANS=6270 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6271 PEPMASS=509.79099 CHARGE=1 COLLISION_ENERGY=0.0 50.751999 31.298 57.070999 84.764 71.085999 54.064999 75.199997 28.200001 85.101997 35.311001 89.059998 1889.707031 133.085999 634.138977 157.302994 21.878 177.113007 85.986 211.957001 20.105 218.132996 508.127991 218.557999 87.574997 303.200989 169.910995 325.690002 20.333 384.230011 13.233 427.246002 18.259001 END IONS BEGIN IONS SCANS=6272 PEPMASS=509.79199 CHARGE=2 COLLISION_ENERGY=0.0 72.081001 21.781 74.060997 74.957001 84.081001 223.783997 86.097 1304.313965 120.066002 158.929001 129.102005 358.444 131.082001 322.113007 157.134003 51.262001 159.076996 151.160004 219.524002 33.064999 221.820999 26.82 226.119003 84.942001 244.128998 10.465 272.161987 38.299999 297.153992 10.537 317.092987 11.575 395.350006 12.147 410.240997 15.031 420.378998 12.309 428.248993 16.662001 END IONS BEGIN IONS SCANS=6273 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6274 PEPMASS=510.30301 CHARGE=1 COLLISION_ENERGY=0.0 51.737999 24.228001 70.066002 196.388 72.081001 48.733002 112.086998 223.593994 114.092003 120.18 115.086998 123.621002 142.085999 104.373001 149.996994 31.660999 209.020996 18.816999 213.123993 291.932007 220.171997 121.177002 222.121994 30.85 225.054993 28.327999 270.19101 106.343002 298.187012 358.186005 303.190002 34.636002 END IONS BEGIN IONS SCANS=6275 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6276 PEPMASS=511.17099 CHARGE=1 COLLISION_ENERGY=0.0 51.964001 40.698002 66.509003 50.591999 70.066002 205.007996 72.073997 55.792999 86.097 41.708 91.055 322.171997 132.044998 336.335999 134.393005 22.007 147.662003 21.899 159.080002 21.719999 215.716995 25.289 219.307007 28.664 219.623993 380.656006 222.403 24.972 225.052002 27.355 237.949005 21.641001 303.195007 36.862 325.056 24.643999 347.123993 272.790009 348.132996 128.591995 358.115997 28.910999 372.123993 99.112 388.03299 24.556999 402.122009 266.885986 423.102997 20.301001 449.17099 31.296 457.135986 183.998993 END IONS BEGIN IONS SCANS=6277 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6278 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6279 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6280 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6281 PEPMASS=512.30798 CHARGE=2 COLLISION_ENERGY=0.0 54.195999 187.016006 57.083 1625.352051 59.049999 195.589996 71.085999 825.452026 87.022003 599.987976 89.059998 48625.683594 133.085999 24516.351562 163.214996 1.894 177.112 3179.842041 218.483994 0.478 219.576004 0.253 221.138 0.263 225.078003 7756.630859 239.149002 0.42 281.28299 0.122 283.174988 0.412 303.195007 109.035004 327.200989 188.326004 END IONS BEGIN IONS SCANS=6282 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6283 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6284 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6285 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6286 PEPMASS=512.34302 CHARGE=1 COLLISION_ENERGY=0.0 51.818001 13.771 57.034 21.724001 59.049999 2309.373047 103.075996 399.061005 115.075996 116.183998 117.091003 65.565002 131.070007 1801.485962 189.112 12.175 218.567001 16.333 219.320999 34.653999 219.570999 56.119999 220.940002 12.688 223.524994 5.703 303.199005 38.205002 344.419006 2.841 346.182007 7.623 END IONS BEGIN IONS SCANS=6287 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6288 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6289 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6290 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6291 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6292 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6293 PEPMASS=512.41498 CHARGE=1 COLLISION_ENERGY=0.0 50.245998 60.557999 51.529999 46.981998 53.896999 35.542999 89.059998 2085.748047 100.753998 275.914001 133.085999 952.588013 134.625 38.452 146.901993 40.514 169.175995 37.459 177.110992 42.819 223.994003 74.609001 END IONS BEGIN IONS SCANS=6294 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6295 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS 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PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6324 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6325 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6326 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6327 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6328 PEPMASS=514.29797 CHARGE=1 COLLISION_ENERGY=0.0 52.818001 30.101 63.25 27.202999 70.066002 2033.786011 72.081001 300.404999 86.097 188.632996 99.092003 41.297001 127.086998 310.506012 143.117996 76.637001 159.091995 132.733002 199.113007 269.403992 218.738998 36.747002 225.108994 121.349998 227.102997 229.951004 229.149002 709.890991 258.160004 15.621 286.154999 6.954 303.203003 10.472 344.182007 165.078995 356.653992 8.786 384.239014 14.759 END IONS BEGIN IONS SCANS=6329 PEPMASS=514.30298 CHARGE=1 COLLISION_ENERGY=0.0 51.162998 29.431999 58.730999 11.051 70.065002 923.552979 72.081001 283.062988 86.097 130.936005 130.065002 336.382996 159.091995 624.322998 169.134003 499.506989 170.059998 603.322998 197.128006 323.988007 231.169998 84.012001 239.117996 196.936005 256.144989 119.944 267.113007 45.610001 284.139008 99.903 320.196014 14.255 328.221985 212.714005 338.186005 87.075996 383.209015 47.888 END IONS BEGIN IONS SCANS=6330 PEPMASS=514.35901 CHARGE=1 COLLISION_ENERGY=0.0 51.178001 31.701 57.034 40.731998 59.049999 4794.016113 61.672001 36.363998 85.065002 76.285004 103.075996 703.48999 117.097 302.524994 131.070007 3591.592041 152.496994 13.735 189.112 20.23 220.181 132.209 220.606003 17.337999 225.123001 9.663 248.126007 7.414 279.901001 1.799 283.040009 4.047 286.355011 0.988 303.192993 51.388 353.087006 1.928 372.046997 0.633 376.760986 6.9 376.931 0.644 417.054993 2.398 END IONS BEGIN IONS SCANS=6331 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6332 PEPMASS=516.42603 CHARGE=2 COLLISION_ENERGY=0.0 72.081001 491.255005 84.069 1296.203979 86.097 2282.10791 102.055 566.776001 129.102005 655.370972 147.076004 280.864014 183.149002 411.765991 185.164001 84.755997 219.479004 55.139999 225.098007 343.334015 226.154999 312.128998 281.187988 27.884001 292.19101 19.504999 301.380005 25.705999 303.196014 176.485992 364.105988 15.205 367.32901 9.126 375.131989 14.597 392.572998 20.084999 437.231995 24.037001 440.248993 22.488001 468.38501 10.419 482.093994 17.999001 483.859985 14.985 492.941986 23.941999 571.312988 11.469 573.596985 20.09 620.30603 18.117001 620.710999 13.195 642.343994 9.806 649.065979 7.799 776.219971 23.363001 END IONS BEGIN IONS SCANS=6333 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6334 PEPMASS=516.13702 CHARGE=1 COLLISION_ENERGY=0.0 51.029999 3.854 70.066002 1060.219971 72.081001 2.714 88.039001 2.755 111.986 18.415001 129.011993 21.781 129.996002 62.918999 167.026993 59.375999 227.063995 16.659 231.059006 64.672997 232.042999 801.421997 255.057999 78.735001 273.069 196.477005 296.028992 12.701 301.063995 166.518005 319.074005 187.313004 342.037994 21.664 360.04599 126.012001 368.950989 2.625 400.346985 3.119 401.072998 38.349998 END IONS BEGIN IONS SCANS=6335 PEPMASS=516.37402 CHARGE=1 COLLISION_ENERGY=0.0 52.441002 48.622002 68.148003 40.547001 82.638 42.002998 85.101997 274.558014 89.059998 657.551025 100.759003 43.604 133.085999 226.143997 160.037003 36.917 198.731995 45.77 217.403 44.219002 217.942001 36.481998 220.544006 168.220001 222.556 123.915001 248.636002 44.823002 291.644989 55.855999 END IONS BEGIN IONS SCANS=6336 PEPMASS=516.37402 CHARGE=1 COLLISION_ENERGY=0.0 56.126999 22.49 57.034 304.058014 59.049999 899.124023 75.044998 193.959 115.075996 84.042999 117.091003 250.468002 133.085999 166.093002 135.050003 16.632 153.740997 16.534 173.115997 19.063 209.802994 27.535 END IONS BEGIN IONS SCANS=6337 PEPMASS=518.63599 CHARGE=2 COLLISION_ENERGY=0.0 72.787003 34.779999 74.682999 33.139 84.044998 441.716003 98.060997 96.468002 126.055 2203.00708 138.054993 4007.908936 144.065002 780.01001 168.065994 1734.765991 186.076004 799.203003 204.087006 1056.383057 220.195007 121.183998 225.048004 166.649994 244.128998 371.239014 248.031006 70.242996 293.003998 5.722 301.76001 5.407 303.195007 52.735001 339.59201 4.784 356.074005 32.115002 369.403015 4.32 422.27301 6.164 424.196014 7.762 490.821014 1.905 494.355988 5.624 495.51001 6.542 497.737 5.972 574.289978 3.896 585.721985 5.692 590.437988 5.118 593.559998 8.74 646.343994 3.996 646.56897 6.899 648.625 6.043 678.513977 2.231 704.130005 6.015 760.382996 2.353 831.414001 307.71701 864.606995 1.957 866.872009 6.309 END IONS BEGIN IONS SCANS=6338 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6339 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6340 PEPMASS=518.31702 CHARGE=1 COLLISION_ENERGY=0.0 50.926998 33.771999 70.066002 141.313004 86.097 35.536999 87.043999 297.381989 89.059998 847.713013 103.039001 1040.93396 133.085999 519.359009 147.065002 50.653999 177.112 53.855999 218.102005 143.916 218.442993 244.438004 218.647003 159.451996 232.656006 37.082001 253.585007 31.618 294.036987 29.014999 303.200012 95.528 318.278992 24.136999 321.756012 23.149 328.540009 13.908 358.820007 21.986 400.934998 12.966 END IONS BEGIN IONS SCANS=6341 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6342 PEPMASS=519.13898 CHARGE=1 COLLISION_ENERGY=0.0 51.387001 36.276001 61.667999 13.087 62.668999 57.171001 73.046997 41.118999 80.663002 29.546 91.057999 285.015015 149.044998 35.431 161.259003 15.162 167.056 383.664001 218.830994 80.275002 219.949005 144.968994 225.042007 24.482 239.093994 22.344 254.514999 29.855 283.028992 35.041 299.062012 592.994019 303.190002 85.578003 344.975006 74.489998 END IONS BEGIN IONS SCANS=6343 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6344 PEPMASS=519.17999 CHARGE=1 COLLISION_ENERGY=0.0 55.592999 16.375 57.095001 11.861 57.685001 41.27 62.471001 12.638 66.259003 13.206 126.055 15.148 138.054993 145.664993 148.037003 9.996 153.897995 12.403 184.044998 41.749001 208.057999 58.609001 218.671005 73.194 221.587006 30.504999 226.069 676.405029 244.080002 489.904999 298.089996 67.531998 303.10199 9.658 316.100006 521.606995 327.110992 9.479 346.110992 127.190002 351.11499 8.104 411.136993 64.054001 429.147003 373.700012 END IONS BEGIN IONS SCANS=6345 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6346 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6347 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6348 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6349 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6350 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6351 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6352 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6353 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6354 PEPMASS=520.29797 CHARGE=1 COLLISION_ENERGY=0.0 51.320999 35.325001 70.066002 49.882 82.306999 27.208 85.489998 28.093 86.097 724.935974 101.070999 30.909 166.779999 24.365999 182.953003 26.854 187.143997 553.666016 193.082001 31.864 201.123993 90.580002 215.139008 328.123993 END IONS BEGIN IONS SCANS=6355 PEPMASS=520.33197 CHARGE=1 COLLISION_ENERGY=0.0 73.065002 56.533001 87.044998 248.554001 89.059998 2987.835938 107.070999 47.455002 131.070007 61.714001 133.085999 1276.557983 175.097 24.410999 177.112 237.013 218.095993 3.731 219.602997 5.692 220.080002 2.319 221.138 21.997 239.149002 2.181 283.174011 5.387 303.194 6.717 305.73999 0.598 327.200989 2.197 379.817993 0.651 381.054993 0.615 398.829987 0.562 435.894989 0.588 459.276001 0.549 485.036987 0.498 498.475006 0.533 END IONS BEGIN IONS SCANS=6356 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6357 PEPMASS=520.38098 CHARGE=2 COLLISION_ENERGY=0.0 74.633003 91.625 117.07 2537.948975 117.426003 54.041 174.175995 48.060001 175.128998 358.156006 196.417007 48.056999 203.126999 51.456001 211.651993 48.063999 225.115005 200.567993 301.515015 55.633999 309.18399 13.585 358.054993 11.889 444.208008 12.415 END IONS BEGIN IONS SCANS=6358 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6359 PEPMASS=520.39502 CHARGE=2 COLLISION_ENERGY=0.0 87.043999 79.212997 97.033997 19.237 99.081001 100.374001 108.085999 24.778 115.074997 141.244995 117.091003 1381.910034 157.121994 26.381001 175.132996 462.153992 218.578003 128.520004 219.197006 51.221001 221.541 41.111 233.175003 159.904999 250.410995 26.57 250.945007 26.361 303.197998 23.148001 328.996002 27.346001 364.238007 14.829 493.091003 26.443001 643.775024 18.176001 END IONS BEGIN IONS SCANS=6360 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6361 PEPMASS=520.80902 CHARGE=2 COLLISION_ENERGY=0.0 72.081001 304.080994 86.097 628.546021 89.059998 408.056 105.816002 32.548 132.102005 31.497999 133.085999 200.481995 179.563995 31.722 225.059006 38.476002 225.916 27.41 235.537003 27.031 626.323975 24.716999 669.357971 35.598999 697.359985 141.873993 728.268982 42.959999 END IONS BEGIN IONS SCANS=6362 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6363 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6364 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6365 PEPMASS=521.297 CHARGE=1 COLLISION_ENERGY=0.0 69.524002 20.92 73.699997 12.453 86.097 707.91803 102.055 60.499001 120.081001 1156.448975 132.102005 83.976997 132.414001 13.273 143.764008 15.627 146.041 12.691 215.139008 282.209015 217.845001 27.622 225.100006 79.144997 243.134003 243.089005 277.135986 12.58 279.17099 174.985001 303.194 17.523001 384.634003 5.946 390.63501 14.28 END IONS BEGIN IONS SCANS=6366 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6367 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6368 PEPMASS=522.271 CHARGE=1 COLLISION_ENERGY=0.0 51.508999 2.934 58.611 6.454 66.535004 7.497 75.056 27.077999 86.097 113.502998 130.065002 199.061996 132.080994 130.423004 143.117996 177.345001 144.080994 221.811005 159.091995 1440.014038 187.087997 54.696999 218.647003 35.366001 222.936996 5.468 225.128998 19.722 229.248993 6.234 246.132004 24.517 291.13501 26.351 292.138 40.735001 293.128998 2.666 303.273987 6.021 335.139008 383.257996 352.165009 29.398001 END IONS BEGIN IONS SCANS=6369 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6370 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6371 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6372 PEPMASS=522.41498 CHARGE=1 COLLISION_ENERGY=0.0 54.153999 47.988998 81.07 250.229004 83.085999 124.436996 95.085999 427.018005 97.101997 51.306 109.100998 316.665009 175.147995 355.578003 193.201996 230.460999 217.871994 184.354004 219.121994 145.537003 225.164993 65.761002 228.195999 128.615997 243.031006 41.564999 301.93399 36.632999 303.184998 41.617001 333.889008 52.536999 END IONS BEGIN IONS SCANS=6373 PEPMASS=522.87201 CHARGE=2 COLLISION_ENERGY=0.0 81.030998 220.074997 117.091003 326.792999 128.151993 50.122002 129.429001 35.574001 132.212997 43.193001 175.132004 54.433998 221.610992 83.619003 225.067001 102.675003 388.718994 47.134998 679.458008 89.135002 737.497009 435.791992 795.536011 511.453003 END IONS BEGIN IONS SCANS=6374 PEPMASS=523.26599 CHARGE=2 COLLISION_ENERGY=0.0 73.170998 42.436001 74.261002 25.125999 86.097 199.800003 92.667999 27.955999 119.832001 30.528 158.091995 34.403 173.125 677.458984 201.123001 151.733002 217.923004 190.893005 220.953003 69.751999 246.156006 57.293999 303.19101 56.105999 398.585999 25.812 446.233002 139.481003 605.369995 48.051998 END IONS BEGIN IONS SCANS=6375 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6376 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6377 PEPMASS=523.38397 CHARGE=1 COLLISION_ENERGY=0.0 56.006001 112.916 57.034 1350.41394 59.049999 489.415985 63.978001 35.445 76.789001 34.77 99.081001 105.942001 137.988007 33.841999 151.037994 36.305 157.121994 120.684998 201.828995 46.129002 225.065002 244.220001 292.376007 35.891998 334.545013 30.181999 347.213013 53.012001 END IONS BEGIN IONS SCANS=6378 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6379 PEPMASS=524.22699 CHARGE=1 COLLISION_ENERGY=0.0 50.966999 49.881001 55.356998 32.775002 64.778 36.334999 75.975998 106.235001 79.709 91.301003 86.097 171.339005 130.050003 508.324005 131.044998 184.727997 145.061005 251.542999 162.022003 236.552002 177.033005 2345.053955 225.085999 250.431 256.136993 32.970001 257.121002 89.761002 288.065002 29.0 323.130005 28.115999 359.162994 21.729 377.174011 37.287998 END IONS BEGIN IONS SCANS=6380 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6381 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6382 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6383 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6384 PEPMASS=525.21899 CHARGE=1 COLLISION_ENERGY=0.0 63.395 28.395 70.066002 109.033997 86.097 283.580994 128.539993 18.923 132.102005 98.306 136.076004 1575.003052 201.123001 150.694 225.044998 73.654999 233.093002 158.638 247.128006 43.514 251.102997 104.459 279.098999 39.578999 297.209991 21.503 394.122009 18.773001 END IONS BEGIN IONS SCANS=6385 PEPMASS=525.28802 CHARGE=1 COLLISION_ENERGY=0.0 52.224998 23.663 58.363998 2118.75 65.156998 24.507 70.066002 161.966995 72.515999 20.042999 120.081001 125.588997 131.320007 669.879028 136.585999 14.581 206.341995 25.733 218.376007 397.29599 218.565002 106.336998 220.615997 55.087002 235.753006 21.195999 238.354996 24.740999 303.190002 39.297001 342.292999 14.43 346.847992 19.007999 376.365997 23.704 END IONS BEGIN IONS SCANS=6386 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6387 PEPMASS=525.32098 CHARGE=1 COLLISION_ENERGY=0.0 50.153 16.339001 50.658001 12.32 53.345001 15.537 57.057999 37.536999 69.070999 15.097 119.049004 14.009 121.065002 146.173004 123.080002 255.141006 135.117004 84.318001 137.095993 69.000999 175.147995 104.986 193.158997 1267.688965 218.932007 13.597 223.132996 183.139999 225.113998 78.500999 284.208008 12.168 287.165009 179.828003 289.179993 245.811996 315.158997 158.186996 END IONS BEGIN IONS SCANS=6388 PEPMASS=527.54602 CHARGE=1 COLLISION_ENERGY=0.0 50.534 144.289001 52.019001 229.794006 53.480999 244.050003 57.060001 1846.333008 71.078003 1205.428955 89.059998 61681.089844 133.085999 31451.015625 177.112 6027.004883 217.947998 80.055 218.393997 972.799011 218.716003 159.046005 220.524994 226.218002 222.589996 244.082993 283.235992 1.072 303.196014 2168.124023 327.203003 494.070007 END IONS BEGIN IONS SCANS=6389 PEPMASS=526.42999 CHARGE=1 COLLISION_ENERGY=0.0 50.179001 157.123001 50.5 129.445007 51.59 151.936996 55.700001 77.859001 57.389999 223.602005 89.057999 42617.546875 133.085999 22625.826172 177.112 4178.931152 194.186996 0.389 211.134995 0.314 225.084 4772.505859 231.845001 0.249 246.981003 0.239 250.845001 0.21 256.641998 0.231 327.201996 702.588989 END IONS BEGIN IONS SCANS=6390 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6391 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6392 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6393 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6394 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6395 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6396 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6397 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6398 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6399 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6400 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CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6425 PEPMASS=527.38397 CHARGE=2 COLLISION_ENERGY=0.0 74.348 46.980999 85.066002 19.658001 96.539001 40.605999 103.070999 515.054016 117.091003 902.991028 131.070007 2892.009033 175.132004 153.031998 189.110992 39.928001 218.666 27.42 220.380005 728.486023 221.031006 155.311996 233.175003 37.299 258.036987 25.099001 303.188995 16.365 323.329987 28.924999 326.822998 16.853001 327.385986 13.487 347.763 17.792 426.468994 16.355 466.623993 17.469999 469.472992 31.927999 494.259003 22.362 627.096008 30.693001 712.992004 17.672001 736.166016 14.411 END IONS BEGIN IONS SCANS=6426 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6427 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6428 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6429 PEPMASS=528.29602 CHARGE=2 COLLISION_ENERGY=0.0 74.060997 49.549999 84.044998 157.975998 86.097 713.440002 101.070999 243.227005 102.055 109.195 120.066002 240.423996 160.343994 22.777 222.470993 46.918999 225.039001 154.766998 245.307007 30.795 246.921005 26.972 303.192993 49.372002 327.209991 28.058001 353.03299 60.68 END IONS BEGIN IONS SCANS=6430 PEPMASS=529.76599 CHARGE=1 COLLISION_ENERGY=0.0 55.525002 38.748001 65.030998 54.521999 70.066002 3037.383057 71.287003 36.481998 86.097 1399.814941 104.053001 275.622009 159.091995 917.721985 170.059998 218.556 173.128006 372.613007 183.149002 524.911011 201.117996 315.386993 211.143997 278.417999 229.149994 1153.343018 284.139008 70.209 293.858002 9.312 303.209015 40.965 342.200989 101.892998 364.437988 8.866 393.838013 6.285 397.218994 6.521 END IONS BEGIN IONS SCANS=6431 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6432 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6433 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6434 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6435 PEPMASS=528.41101 CHARGE=1 COLLISION_ENERGY=0.0 50.848 39.891998 52.759998 26.021 59.049999 1160.418945 67.137001 26.723 69.726997 26.391001 117.091003 350.716003 132.822006 23.023001 175.134003 83.699997 208.794006 32.763 219.845001 135.572998 END IONS BEGIN IONS SCANS=6436 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6437 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6438 PEPMASS=529.862 CHARGE=2 COLLISION_ENERGY=0.0 76.042999 35.264999 87.028999 26.889999 95.922997 26.483 103.074997 60.792 104.884003 28.226 131.070007 608.682007 180.287003 26.788 210.386002 35.042 218.035004 24.495001 225.095001 111.265999 335.963989 29.329 344.022003 27.160999 399.028015 27.631001 478.204987 29.408001 603.976013 37.745998 621.411011 33.654999 679.45697 153.975006 737.495972 342.899994 795.539001 309.016998 END IONS BEGIN IONS SCANS=6439 PEPMASS=530.19897 CHARGE=1 COLLISION_ENERGY=0.0 53.756001 22.403 62.606998 23.992001 70.973999 25.191999 106.986 285.088013 107.994003 30.736 130.050003 281.848999 133.100998 297.664001 135.080002 212.139008 145.061005 472.490997 191.143005 143.248001 199.072006 209.052002 205.164993 25.358999 210.013 532.06897 220.042007 46.993999 225.067001 85.518997 264.023987 99.867996 274.104004 27.608 305.28299 17.908001 END IONS BEGIN IONS SCANS=6440 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6441 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6442 PEPMASS=530.32501 CHARGE=1 COLLISION_ENERGY=0.0 51.808998 19.862 57.176998 19.834 64.082001 20.646999 99.056 100.035004 142.085999 152.304993 159.059006 369.859009 184.097 160.662003 191.085007 176.966995 201.069 90.746002 221.860992 70.442001 225.110992 26.704 271.110992 193.828995 303.136993 1356.366943 END IONS BEGIN IONS SCANS=6443 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6444 PEPMASS=532.18903 CHARGE=1 COLLISION_ENERGY=0.0 53.870998 19.517 55.779999 28.955 66.907997 15.059 70.066002 50.183998 79.639999 14.538 105.245003 32.636002 156.835007 15.431 178.072006 190.990997 192.087997 110.616997 194.067001 53.889999 220.082993 689.875 221.059006 136.804001 238.093994 587.481995 END IONS BEGIN IONS SCANS=6445 PEPMASS=532.521 CHARGE=1 COLLISION_ENERGY=0.0 55.055 63.990002 73.002998 187.572006 87.044998 74.307999 89.059998 1481.177979 101.059998 108.629997 133.085999 702.124023 145.085999 647.171997 177.112 180.645004 222.194 32.904999 225.138 180.727997 258.609009 14.598 267.825012 21.927 281.308014 23.129 345.949005 25.066999 END IONS BEGIN IONS SCANS=6446 PEPMASS=532.97601 CHARGE=2 COLLISION_ENERGY=0.0 74.870003 42.424 75.056 133.173004 84.059998 474.544006 86.097 1181.47998 130.050003 421.578003 143.117996 972.171997 147.076996 371.635986 171.113007 189.210007 219.570007 92.613998 220.007004 69.083 225.078003 60.355 245.076004 68.508003 258.160004 145.723999 303.19101 76.319 306.769989 16.509001 455.942993 22.181 650.356018 26.621 779.408997 14.547 894.427002 33.769001 END IONS BEGIN IONS SCANS=6447 PEPMASS=533.29401 CHARGE=1 COLLISION_ENERGY=0.0 53.842999 22.238001 60.044998 46.521 67.844002 13.69 72.081001 1298.685059 74.060997 18.802 86.097 144.289993 132.102005 188.466003 141.065994 133.826996 145.061005 138.184998 159.076004 116.015999 201.123001 134.460007 219.134003 117.244003 220.656006 36.967999 221.897995 29.594999 240.134003 191.251999 258.144012 143.031998 285.118011 38.556 297.037994 8.889 315.164001 10.656 319.134003 11.188 353.109009 11.072 357.213013 14.052 END IONS BEGIN IONS SCANS=6448 PEPMASS=534.23297 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 88.720001 70.066002 143.931 87.043999 920.937988 89.059998 3329.85498 103.039001 2339.879883 133.085999 1548.967041 147.065002 164.149002 177.112 265.540009 218.309998 57.209999 219.229004 353.765015 219.977997 41.063999 220.962997 29.183001 283.175995 5.479 303.188995 183.104996 318.612 2.525 339.875 4.982 378.118988 4.941 378.612 2.205 421.164001 4.528 423.230011 2.85 425.901001 3.237 END IONS BEGIN IONS SCANS=6449 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6450 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6451 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6452 PEPMASS=535.22302 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 58.341999 89.059998 32.842999 91.672997 25.537001 97.633003 27.589001 98.059998 1088.136963 130.085999 256.997986 169.143005 22.927999 190.106995 14.549 216.436996 25.049999 219.251999 45.719002 222.125 25.77 225.061005 57.841 227.139999 13.927 287.160004 199.106003 END IONS BEGIN IONS SCANS=6453 PEPMASS=535.23798 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 2015.906982 75.597 11.166 80.667 13.341 87.043999 276.730988 92.066002 4.06 105.054001 39.967999 149.557007 14.088 151.337997 12.133 155.070007 334.993011 173.080994 51.581001 174.212006 12.155 216.264008 13.591 219.641998 11.984 220.186005 141.233994 244.576004 3.609 275.19101 14.255 303.20401 18.493 307.77301 5.408 END IONS BEGIN IONS SCANS=6454 PEPMASS=535.38202 CHARGE=2 COLLISION_ENERGY=0.0 75.292 64.272003 97.651001 66.421997 101.059998 874.591003 117.091003 212.731995 139.985001 72.926003 177.330994 70.266998 187.097 52.331001 219.589996 205.156998 225.050003 100.824997 233.542999 96.750999 269.421997 58.977001 END IONS BEGIN IONS SCANS=6455 PEPMASS=536.16302 CHARGE=1 COLLISION_ENERGY=0.0 53.053001 18.139 70.066002 983.192017 86.097 52.841 111.985001 36.957001 120.081001 27.271999 129.996002 141.871002 135.445007 11.661 213.048004 124.838997 218.311996 16.987 223.302002 10.091 224.190994 22.073999 231.059006 1320.896973 259.053009 28.608999 300.115997 103.889999 319.074005 3.138 328.112 32.546001 336.093994 2.904 358.527008 11.19 359.665985 14.955 END IONS BEGIN IONS SCANS=6456 PEPMASS=536.36499 CHARGE=1 COLLISION_ENERGY=0.0 58.671001 30.278 59.215 27.473 59.868 10.144 73.047997 193.876999 80.331001 11.758 91.063004 504.752014 128.113007 28.316 147.220993 25.256001 149.044998 81.804001 163.477997 31.290001 167.054993 389.138 223.063995 47.043999 225.057999 222.587997 239.093994 24.087999 283.031006 78.397003 285.01001 125.804001 289.910004 27.403999 299.062012 886.997986 344.975006 172.766998 348.209015 13.168 370.627014 13.989 END IONS BEGIN IONS SCANS=6457 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6458 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6459 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6460 PEPMASS=537.53497 CHARGE=1 COLLISION_ENERGY=0.0 50.284 23.507999 52.751999 27.566999 56.674999 26.728001 63.584 7.565 97.994003 11.086 107.209999 9.841 121.664001 9.538 123.693001 7.476 142.492004 7.853 147.531006 10.338 197.225998 10.075 209.934006 11.823 218.020004 45.438999 225.080994 92.356003 281.295013 670.669983 282.278992 3639.685059 299.304993 239.240997 303.203003 13.785 317.714996 8.888 365.291992 8.836 END IONS BEGIN IONS SCANS=6461 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6462 PEPMASS=538.29901 CHARGE=1 COLLISION_ENERGY=0.0 50.709999 39.616001 70.064003 2178.554932 74.005997 63.755001 86.100998 691.536987 98.059998 82.171997 130.050003 824.726013 131.044998 154.675003 145.061005 459.808014 177.035004 2973.569092 183.149002 563.080994 211.145004 437.964996 213.149002 381.10199 225.089996 404.123993 231.054001 239.535995 256.134003 56.146999 300.884003 8.758 303.187988 38.182999 328.223999 89.668999 358.454987 10.376 368.283997 9.736 371.47699 10.037 373.179993 11.879 425.277008 119.889 430.257996 6.799 END IONS BEGIN IONS SCANS=6463 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6464 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6465 PEPMASS=538.39001 CHARGE=1 COLLISION_ENERGY=0.0 51.457001 37.294998 55.317001 35.762001 59.82 431.578003 77.667 34.462002 95.917999 34.616001 218.518005 615.689026 255.639999 43.146 302.244995 58.061001 303.201996 47.299999 304.26001 588.640015 314.351013 38.332001 342.608002 35.119999 END IONS BEGIN IONS SCANS=6466 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6467 PEPMASS=538.39502 CHARGE=1 COLLISION_ENERGY=0.0 57.034 1499.699951 59.049999 149.447998 84.152 44.112 97.065002 36.922001 99.081001 147.768005 115.074997 318.403015 148.940994 36.055 157.123001 221.352997 163.761002 45.112 220.692993 110.066002 224.229996 29.433001 225.037994 58.201 303.182007 30.415001 END IONS BEGIN IONS SCANS=6468 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6469 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6470 PEPMASS=540.64899 CHARGE=1 COLLISION_ENERGY=0.0 52.396 20.103001 57.034 5397.914062 59.049999 4713.393066 60.630001 27.457001 81.07 90.731003 99.081001 858.947021 115.075996 560.179016 117.091003 573.658997 142.218994 13.457 157.121994 1130.218994 175.115997 65.946999 218.893997 8.655 219.863007 20.729 221.589005 52.071999 225.076004 250.509003 303.195007 45.294998 309.559998 2.341 467.688995 2.47 479.636993 2.164 END IONS BEGIN IONS SCANS=6471 PEPMASS=544.13702 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 2210.905029 71.085999 2304.326904 73.039001 1912.82605 87.043999 974.117004 89.059998 21983.644531 133.085999 10091.592773 157.091995 423.132996 177.117004 1952.598022 218.350998 21.816999 220.569 32.242001 221.138 58.418999 225.070007 928.106995 283.174988 31.004 303.196014 120.120003 327.200012 311.217987 354.687988 0.038 361.628998 0.031 398.424011 0.027 418.993988 0.137 441.191986 0.032 833.375977 0.056 END IONS BEGIN IONS SCANS=6472 PEPMASS=540.44702 CHARGE=1 COLLISION_ENERGY=0.0 89.059998 804.788025 95.085999 126.487 97.100998 61.169998 109.101997 160.789993 128.748001 66.374001 133.085999 310.692993 166.253998 69.541 177.112 58.587002 186.880005 56.736 218.720001 206.904999 END IONS BEGIN IONS SCANS=6473 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6474 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6475 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6476 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6477 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6478 PEPMASS=540.79498 CHARGE=2 COLLISION_ENERGY=0.0 75.245003 22.531 86.097 25.32 120.081001 320.651001 129.102005 635.481018 136.076004 275.36499 157.097 150.783005 183.149002 150.195999 207.113007 352.093994 211.119003 111.655998 218.035004 130.210007 219.804993 65.638 235.110001 85.959 303.199005 77.609001 419.444 21.849001 428.997009 15.715 429.373993 19.044001 482.266998 24.538 513.91803 21.028999 515.416016 23.787001 522.77002 19.429001 690.390015 192.817001 705.031006 24.163 924.481995 79.433998 END IONS BEGIN IONS SCANS=6479 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6480 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6481 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6482 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6483 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6484 PEPMASS=541.26398 CHARGE=2 COLLISION_ENERGY=0.0 81.858002 94.420998 89.567001 68.694 118.190002 73.745003 120.081001 396.752014 143.223999 37.805 165.722 75.834 187.106995 107.611 210.399002 36.643002 215.139008 662.676025 221.264008 118.985001 253.860992 39.139 271.781006 104.960999 339.743988 58.694 355.983002 49.707001 END IONS BEGIN IONS SCANS=6485 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6486 PEPMASS=542.32599 CHARGE=1 COLLISION_ENERGY=0.0 50.886002 25.254999 59.998001 229.705002 62.995998 29.868999 77.724998 26.822001 86.097 69.913002 126.025002 86.966003 127.031998 720.020996 145.042999 211.416 182.417007 29.655001 185.098007 1007.767029 186.106003 91.417999 225.084 153.834 247.376007 31.174 266.661011 18.471001 313.708008 16.211 346.841003 16.733 382.553986 21.410999 412.759003 32.601002 END IONS BEGIN IONS SCANS=6487 PEPMASS=0.0 CHARGE=0 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38.192001 247.281998 30.521999 266.131012 31.451 END IONS BEGIN IONS SCANS=6494 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6495 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6496 PEPMASS=544.82703 CHARGE=2 COLLISION_ENERGY=0.0 79.384003 33.555 86.097 673.593994 93.527 28.780001 120.081001 351.855011 125.939003 28.98 185.164993 290.216003 189.582001 27.040001 213.158005 26.896 221.677002 81.502998 222.645996 30.811001 303.178986 28.731001 310.184998 18.987 341.243988 14.322 381.903015 15.426 487.384003 27.094 559.955994 27.377001 611.614014 34.244999 729.419983 45.761002 748.124023 19.667999 END IONS BEGIN IONS SCANS=6497 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6498 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6499 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6500 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6501 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6502 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6503 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6504 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6505 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6506 PEPMASS=547.28601 CHARGE=2 COLLISION_ENERGY=0.0 84.043999 24.405001 86.097 487.0 87.056 116.542999 105.066002 93.612 120.081001 122.149002 128.106995 123.739998 173.128998 1193.078003 187.072006 68.849998 201.123001 228.813004 221.578003 28.280001 225.143997 18.261999 243.804001 12.273 274.679993 10.632 279.17099 28.302999 308.13501 8.596 314.613007 13.146 430.997009 9.525 458.31601 5.408 462.122986 10.375 492.292999 17.476 620.359985 13.312 664.754028 12.513 707.375977 169.281006 821.177979 9.594 822.405029 77.325996 871.611023 11.48 890.018982 11.15 END IONS BEGIN IONS SCANS=6507 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6508 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6509 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6510 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6511 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6512 PEPMASS=548.28699 CHARGE=1 COLLISION_ENERGY=0.0 55.226002 8.085 62.499001 6.798 65.013 6.311 70.065002 1076.212036 72.081001 396.803009 86.097 10.681 130.065002 448.903015 132.080994 55.165001 159.091995 666.171997 169.132996 762.606018 170.059998 700.596985 197.128006 436.52301 239.117996 218.554001 256.144012 145.343002 265.154999 78.341003 267.113007 54.499001 284.139008 143.259995 338.186005 174.867996 354.181 28.49 362.207001 199.843002 366.181 7.619 383.208008 91.905998 END IONS BEGIN IONS SCANS=6513 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6514 PEPMASS=549.401 CHARGE=2 COLLISION_ENERGY=0.0 85.253998 62.556 85.853996 46.493 89.905998 30.648001 115.459999 54.710999 117.066002 1708.088013 138.044006 45.511002 175.130997 127.389 198.565002 53.575001 220.298996 69.431 221.315002 427.559998 222.479996 69.427002 236.970001 24.500999 303.200012 36.113998 308.942993 31.393 END IONS BEGIN IONS SCANS=6515 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6516 PEPMASS=549.41602 CHARGE=2 COLLISION_ENERGY=0.0 81.531998 56.159 87.044998 91.877998 115.075996 133.380005 117.091003 1387.375 119.074997 37.762001 147.145004 39.668999 175.132996 514.375977 219.160004 151.514008 221.018005 65.778 221.923996 87.473 233.175003 203.820007 291.217987 26.312 END IONS BEGIN IONS SCANS=6517 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6518 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6519 PEPMASS=550.28497 CHARGE=1 COLLISION_ENERGY=0.0 50.636002 36.549 63.323002 24.179001 83.085999 114.751999 97.100998 269.182007 107.084999 47.953999 123.071999 41.216999 123.255997 38.408001 125.096001 370.641998 189.112 381.199005 224.509995 58.103001 225.115005 37.304001 227.126999 316.016998 245.138 48.865002 256.123993 35.476002 345.153015 62.648998 END IONS BEGIN IONS SCANS=6520 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6521 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6522 PEPMASS=552.26501 CHARGE=1 COLLISION_ENERGY=0.0 53.002998 6.496 68.117996 5.379 69.029999 1894.599976 76.277 5.442 87.043999 273.856995 105.055 46.077999 155.070007 472.276001 159.391006 4.814 173.080002 114.334 191.091003 34.209999 218.184006 10.719 241.106995 25.023001 259.117004 37.047001 277.130005 17.646 284.548004 2.13 303.14801 6.082 345.154999 2.123 END IONS BEGIN IONS SCANS=6523 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6524 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6525 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6526 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6527 PEPMASS=552.76898 CHARGE=2 COLLISION_ENERGY=0.0 84.044998 210.824997 86.097 196.656006 87.545998 37.609001 120.081001 335.515015 130.050003 604.838989 147.076004 559.075989 155.082001 155.227997 185.134003 35.195999 212.962006 14.467 223.619995 23.931 225.145004 51.959 284.123993 291.011993 290.01001 32.956001 303.677002 33.728001 365.266998 37.783001 365.451996 43.583 406.423004 34.409 490.412994 14.141 519.599976 35.999001 572.356995 34.452999 592.487 42.007 668.171997 15.411 END IONS BEGIN IONS SCANS=6528 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6529 PEPMASS=556.14301 CHARGE=2 COLLISION_ENERGY=0.0 57.070999 881.265015 71.085999 728.460022 73.065002 165.203995 85.101997 602.129028 87.041 393.980988 89.059998 9253.251953 133.085999 4205.759766 177.112 873.487976 218.561005 114.027 219.106003 168.815002 219.987 36.936001 220.574005 21.82 225.095993 41.27 279.230988 14.533 283.174011 15.642 303.200012 181.964996 317.330994 2.553 327.199005 3.837 371.22699 11.167 399.971008 1.441 437.195007 1.623 END IONS BEGIN IONS SCANS=6530 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6531 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6532 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6533 PEPMASS=553.77802 CHARGE=2 COLLISION_ENERGY=0.0 76.768997 65.310997 77.581001 48.122002 78.969002 43.330002 86.097 305.75 143.947006 51.235001 155.082001 283.671997 173.128006 57.084 185.054993 210.737 223.703995 53.396999 225.104004 164.005997 256.131012 61.109001 267.661011 52.424 429.744995 59.994999 438.75 112.696999 459.335999 54.449001 477.848999 47.692001 602.187988 55.202999 END IONS BEGIN IONS SCANS=6534 PEPMASS=554.17401 CHARGE=1 COLLISION_ENERGY=0.0 56.323002 26.296 68.050003 53.860001 70.066002 953.817993 115.086998 140.669006 120.081001 340.309998 126.037003 255.022995 167.080994 176.240005 171.059006 223.009995 189.067001 20.542 218.781998 294.419006 226.184006 18.993999 230.542007 15.358 271.67099 17.969999 297.441986 16.773001 303.19101 142.302994 314.148987 81.276001 326.139008 17.08 336.100006 20.367001 354.110992 61.039001 END IONS BEGIN IONS SCANS=6535 PEPMASS=554.17603 CHARGE=1 COLLISION_ENERGY=0.0 56.251999 9.322 61.012001 3.148 73.046997 314.960999 91.057999 908.72699 93.037003 7.015 114.073997 50.133999 149.042999 2.051 162.272995 1.979 167.054993 55.500999 219.149994 14.445 223.063995 573.130005 225.042999 563.349976 227.022003 68.061996 268.977997 87.500999 283.031006 68.174004 285.01001 650.481995 299.061005 616.719971 303.04599 66.908997 355.070007 727.83197 359.028015 53.717999 371.101013 60.771999 372.536011 2.847 END IONS BEGIN IONS SCANS=6536 PEPMASS=556.23102 CHARGE=1 COLLISION_ENERGY=0.0 55.685001 26.569 70.066002 175.457993 72.081001 661.124023 84.051003 355.826996 86.094002 728.090027 120.081001 245.052002 129.102997 542.28302 136.074997 2357.721924 183.149002 243.548004 201.123001 715.757019 211.143997 151.873001 225.063995 220.220001 233.091995 117.005997 247.108002 276.515015 308.436005 13.008 316.644012 12.867 329.148987 14.722 336.550995 16.783001 389.144012 60.783001 393.251007 17.056999 411.270996 13.578 473.64801 12.486 514.741028 7.902 527.5 15.059 572.281006 8.766 599.276001 8.331 639.963013 7.987 END IONS BEGIN IONS SCANS=6537 PEPMASS=555.17902 CHARGE=1 COLLISION_ENERGY=0.0 65.260002 38.737999 70.066002 204.192001 74.003998 918.960022 86.097 434.825012 92.016998 76.735001 132.102005 244.294006 162.742996 22.365999 165.660004 24.120001 191.070007 25.909 210.024994 589.471985 220.612 45.016998 225.082001 74.996002 290.115997 67.160004 295.041992 25.802999 END IONS BEGIN IONS SCANS=6538 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6539 PEPMASS=557.97498 CHARGE=1 COLLISION_ENERGY=0.0 50.488998 20.732 57.034 1069.364014 59.049999 16273.25 89.059998 1472.08606 115.074997 623.643982 117.079002 5047.331055 131.070007 3014.38208 133.085999 834.765991 175.132004 554.89801 221.046997 23.933001 222.695999 22.733 225.070007 55.381001 230.841003 9.068 233.136002 20.500999 288.233002 0.26 303.196014 218.324005 303.687012 0.457 342.614014 0.37 354.480988 0.398 368.141998 0.229 371.221985 0.531 402.031006 0.316 417.933014 0.146 420.097992 0.346 452.144989 0.13 472.485992 0.123 521.312988 0.113 536.880981 0.109 625.565979 0.227 END IONS BEGIN IONS SCANS=6540 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6541 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6542 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6543 PEPMASS=557.21997 CHARGE=1 COLLISION_ENERGY=0.0 50.151001 6.944 54.73 4.956 61.911999 23.349001 63.234001 4.768 74.985001 4.933 79.176003 13.381 155.854004 4.255 162.093994 4.962 165.565994 5.017 195.061996 469.515991 213.072998 215.156998 218.134003 89.824997 221.593002 9.091 281.100006 767.992981 299.109985 363.812988 300.885986 4.747 302.902008 4.964 303.190002 27.603001 311.076996 3.263 359.783997 3.041 367.135986 421.205994 385.145996 250.128006 403.509003 4.853 453.171997 213.501999 471.186005 36.682999 END IONS BEGIN IONS SCANS=6544 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6545 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6546 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6547 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6548 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6549 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6550 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6551 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6552 PEPMASS=559.23602 CHARGE=1 COLLISION_ENERGY=0.0 51.622002 23.870001 52.144001 12.244 53.27 12.677 70.066002 91.125 81.044998 48.141998 110.070999 77.505997 115.021004 198.621002 122.070999 1798.011963 149.072998 430.325012 167.093002 153.121994 219.182999 63.728001 223.406006 15.092 225.044006 29.4 253.113007 93.177002 263.089996 97.795998 270.138 194.362 303.197998 44.487999 323.128998 12.283 377.441986 10.67 411.162994 47.521 412.147003 294.303009 413.751007 12.982 414.621002 11.75 END IONS BEGIN IONS SCANS=6553 PEPMASS=559.30798 CHARGE=1 COLLISION_ENERGY=0.0 69.07 23.862 83.060997 136.035995 84.044998 139.365005 86.097 272.423004 101.070999 108.246002 129.065994 275.433014 159.076004 86.615997 196.143997 390.579987 197.128006 520.666016 214.154999 344.75 218.574997 30.035999 224.139008 51.880001 225.123001 169.597 276.703003 7.424 297.359009 5.524 303.200989 34.042 339.166992 110.292 340.149994 170.218994 357.177002 35.888 366.063995 2.4 410.201996 25.896999 411.186005 4.291 428.210999 6.919 END IONS BEGIN IONS SCANS=6554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6556 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6557 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6558 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6559 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6560 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6561 PEPMASS=560.159 CHARGE=1 COLLISION_ENERGY=0.0 56.630001 18.716999 59.049999 73.300003 67.055 63.303001 74.005997 285.03299 84.044998 58.630001 130.050003 24.931999 135.117004 150.623001 145.100998 116.456001 160.005997 82.083 163.112 527.093994 199.087997 59.848999 218.272995 78.477997 221.533997 16.872999 225.039993 19.52 265.058014 59.806999 303.199005 91.204002 310.07901 454.69101 323.287994 12.449 328.089996 359.352997 360.101013 103.805 366.751007 13.176 396.07901 145.539001 438.951996 17.919001 END IONS BEGIN IONS SCANS=6562 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6563 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6564 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6565 PEPMASS=561.32098 CHARGE=1 COLLISION_ENERGY=0.0 51.960999 44.338001 55.055 146.046005 83.085999 229.044998 97.100998 276.178009 107.085999 132.115997 111.064003 189.733994 125.096001 398.309998 175.095993 162.281006 189.112 320.377014 213.112 111.915001 218.688004 72.936996 225.104996 64.139 227.128006 406.251007 245.136993 47.827 303.209015 15.651 355.209015 65.578003 369.225006 11.268 373.218994 52.569 387.235992 15.562 401.214996 14.333 487.602997 37.665001 END IONS BEGIN IONS SCANS=6566 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6567 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6568 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6569 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6570 PEPMASS=561.83002 CHARGE=2 COLLISION_ENERGY=0.0 84.081001 138.251999 86.097 518.778015 87.074997 48.598999 89.878998 35.032001 116.070999 601.870972 137.231003 33.153 178.919006 29.084999 205.529007 30.025999 213.087997 37.611 213.714005 19.530001 223.513 89.792 253.197006 34.527 303.199005 58.705002 326.169006 87.694 326.463013 34.477001 336.716003 32.641998 518.302002 37.453999 END IONS BEGIN IONS SCANS=6571 PEPMASS=562.26703 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 75.514 72.081001 283.368011 84.044998 90.592003 86.097 88.125999 102.055 55.765999 132.089996 73.767998 144.080994 27.98 159.104996 1348.968018 181.061005 137.419006 187.108002 245.869995 217.082001 388.957001 217.897003 140.785004 243.134003 90.708 245.076004 331.20401 301.153992 55.931 302.13501 18.947001 303.20401 94.225998 336.231995 17.284 421.148987 18.305 448.665985 16.976 END IONS BEGIN IONS SCANS=6572 PEPMASS=562.92499 CHARGE=1 COLLISION_ENERGY=0.0 59.386002 33.917999 61.576 19.330999 70.066002 613.924988 72.976997 20.427999 86.097 346.953003 98.882004 23.402 120.081001 67.595001 130.065002 163.003006 159.091995 553.228027 170.059998 146.886002 183.149002 224.865005 219.037003 121.745003 239.117996 95.810997 284.139008 75.754997 303.200989 51.181 335.135986 45.424999 END IONS BEGIN IONS SCANS=6573 PEPMASS=562.34399 CHARGE=1 COLLISION_ENERGY=0.0 51.029999 46.313 53.448002 42.875999 70.066002 404.73999 87.044998 128.309998 89.059998 1191.708008 103.039001 1486.741943 133.085999 749.463013 162.360001 31.781 218.153 232.384995 219.352005 14.282 221.334 76.943001 223.630005 42.07 225.072006 42.77 261.085999 42.761002 276.158997 38.833 303.196014 40.290001 324.828003 14.91 END IONS BEGIN IONS SCANS=6574 PEPMASS=562.35999 CHARGE=1 COLLISION_ENERGY=0.0 50.111 24.153 58.615002 20.183001 72.801003 23.698999 86.097 1136.312012 120.081001 68.652 132.970993 21.089001 143.117996 265.089996 166.087006 63.805 171.113007 69.737 199.179993 312.347992 217.835007 64.411003 222.623993 46.665001 225.141006 30.091999 227.175003 262.777008 284.196991 342.046997 303.197998 22.83 315.787994 23.396 369.286987 58.742001 END IONS BEGIN IONS SCANS=6575 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6576 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6577 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6578 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6579 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6580 PEPMASS=564.302 CHARGE=1 COLLISION_ENERGY=0.0 50.233002 44.686001 55.055 61.992001 83.085999 279.851013 97.100998 323.699005 107.085999 65.419998 115.039001 76.989998 117.907997 19.6 125.096001 497.395996 175.095993 107.867996 189.112 459.390015 213.112 222.225998 225.082001 107.419998 227.128006 739.523987 245.138 70.383003 303.213013 14.905 331.820007 18.583 359.169006 124.127998 373.186005 26.763 383.205994 149.371002 397.221985 64.796997 401.21701 134.884003 415.231995 85.556 END IONS BEGIN IONS SCANS=6581 PEPMASS=564.35797 CHARGE=1 COLLISION_ENERGY=0.0 73.065002 61.574001 87.044998 301.535004 89.059998 3001.696045 107.070999 38.306999 131.070007 69.186996 133.085999 1217.240967 175.097 25.909 177.112 229.278 217.925995 3.891 218.705002 2.447 221.138 19.912001 239.149002 3.201 283.174011 4.722 303.192993 4.555 327.201996 2.995 338.091003 1.447 369.529999 0.662 388.061005 0.494 391.684998 0.524 397.851013 0.377 414.428986 0.532 425.359985 0.5 489.63501 0.389 495.135986 0.399 END IONS BEGIN IONS SCANS=6582 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6583 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6584 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6585 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6586 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6587 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6588 PEPMASS=566.888 CHARGE=1 COLLISION_ENERGY=0.0 56.460999 24.326 63.300999 20.158001 65.988998 12.728 81.348 42.935001 90.976997 2115.849121 114.595001 15.678 157.759995 10.249 158.964005 1300.400024 168.205002 11.809 221.830002 39.966 225.063004 99.306 226.951004 1126.333984 263.822998 11.996 275.765991 9.829 END IONS BEGIN IONS SCANS=6589 PEPMASS=568.138 CHARGE=1 COLLISION_ENERGY=0.0 55.470001 26.969999 58.831001 24.622999 59.561001 23.955 76.040001 57.303001 83.599998 27.586 130.050003 279.35199 131.044998 122.391998 136.039001 192.139999 140.016006 77.976997 177.033005 934.325012 218.671997 127.508003 225.007996 31.518999 231.042999 556.289001 235.020996 24.434 243.044006 168.632004 303.200012 74.223999 313.140991 13.433 321.612 14.962 332.033997 13.122 END IONS BEGIN IONS SCANS=6590 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6591 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6592 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6593 PEPMASS=569.31403 CHARGE=1 COLLISION_ENERGY=0.0 63.255001 701.23999 75.751999 51.756001 86.097 210.824997 89.481003 47.164001 95.185997 46.133999 142.354996 162.970993 168.184006 44.213001 175.126999 53.491001 218.182999 227.888 219.623993 167.076004 280.135986 52.714001 303.191986 141.492996 END IONS BEGIN IONS SCANS=6594 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6595 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6596 PEPMASS=571.70898 CHARGE=1 COLLISION_ENERGY=0.0 57.066002 1251.057007 59.157001 216.218994 71.085999 1040.661987 85.101997 802.72998 87.043999 265.843994 89.059998 13786.234375 133.085999 6428.717773 141.145996 17.149 177.112 1154.532959 218.091995 122.5 219.298004 1380.427002 220.024994 42.758999 221.138 15.691 225.054993 553.018005 283.174988 12.302 296.695007 0.709 303.196991 364.678986 310.45401 0.607 327.200989 12.35 356.423004 0.704 371.226013 2.853 393.322998 0.487 400.315002 0.6 415.934998 0.339 440.178009 0.176 451.022003 0.036 END IONS BEGIN IONS SCANS=6597 PEPMASS=569.68903 CHARGE=2 COLLISION_ENERGY=0.0 84.044998 339.462006 88.335999 27.566 106.050003 123.718002 120.081001 299.766998 130.050003 368.973999 147.369995 30.777 149.996002 30.424 161.774994 33.472 221.063004 318.191986 223.078995 127.325996 225.054001 40.181999 232.108002 308.912994 265.029999 116.237 280.110992 432.764008 303.808014 28.356001 333.959015 21.441 350.630005 21.922001 372.972992 28.121 388.932007 24.1 428.772003 34.737999 429.947998 32.855999 END IONS BEGIN IONS SCANS=6598 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6599 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6600 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6601 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6602 PEPMASS=570.38501 CHARGE=1 COLLISION_ENERGY=0.0 57.034 48.93 59.049999 2445.383057 103.075996 386.526001 115.075996 116.032997 117.091003 76.711998 131.070007 1696.583984 168.889008 11.255 206.251999 11.86 220.485992 15.567 221.091995 9.264 225.057007 8.39 226.348007 5.738 261.338013 5.619 313.278992 4.058 334.063995 3.643 337.604004 5.889 354.324005 4.563 380.532013 5.182 385.119995 5.911 412.415009 5.936 436.964996 15.384 END IONS BEGIN IONS SCANS=6603 PEPMASS=570.45801 CHARGE=1 COLLISION_ENERGY=0.0 50.200001 72.134003 51.137001 351.929993 51.365002 134.628998 52.737 275.641998 53.542999 147.501999 89.059998 44016.0625 133.085999 22127.685547 177.110992 3946.51709 179.082001 0.391 201.276993 0.446 222.656006 15.334 225.089996 6413.815918 266.55899 0.283 303.197998 0.507 313.265015 0.242 314.993011 0.288 END IONS BEGIN IONS SCANS=6604 PEPMASS=570.45697 CHARGE=1 COLLISION_ENERGY=0.0 53.563999 115.769997 55.312 113.639999 63.827999 103.570999 89.059998 1274.110962 119.442001 36.880001 120.543999 100.630997 133.085999 680.79303 145.444 28.018 218.610001 23.545 225.061005 268.60199 349.049011 42.304001 366.537994 38.497002 END IONS BEGIN IONS SCANS=6605 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6606 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6607 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6608 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6609 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6610 PEPMASS=570.45801 CHARGE=1 COLLISION_ENERGY=0.0 52.497002 42.651001 55.712002 79.338997 68.050003 46.938 80.658997 50.991001 89.059998 3460.290039 99.583 65.286003 133.085999 1716.619995 147.149994 11.606 177.112 353.386993 191.423004 11.682 218.643005 1961.427002 220.470993 37.372002 227.854996 15.095 229.539001 12.26 251.466003 14.885 303.196991 545.195984 321.002991 13.395 328.291992 11.791 332.067993 14.698 336.139008 14.282 368.048004 12.562 369.084015 11.511 407.682007 11.345 END IONS BEGIN IONS SCANS=6611 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6612 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6613 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6614 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6615 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6616 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6617 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6618 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6619 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6620 PEPMASS=570.45801 CHARGE=1 COLLISION_ENERGY=0.0 53.429001 51.459 65.765999 91.463997 74.571999 40.046001 89.059998 848.007996 133.085999 460.591003 141.128006 39.827999 220.733002 103.389 225.052002 123.905998 442.05899 47.244999 END IONS BEGIN IONS SCANS=6621 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6622 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6623 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6624 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6625 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6626 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6627 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6628 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6629 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6630 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6631 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6632 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6633 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6634 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6635 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6636 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6637 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6638 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6639 PEPMASS=0.0 CHARGE=0 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BEGIN IONS SCANS=6667 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6668 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6669 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6670 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6671 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6672 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6673 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6674 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6675 PEPMASS=571.32397 CHARGE=1 COLLISION_ENERGY=0.0 62.912998 25.504 67.170998 19.608 70.066002 626.887024 72.081001 224.979996 86.097 287.226013 130.065002 342.700989 159.091995 418.093994 169.132996 493.651001 170.059998 347.212006 185.164001 67.792999 197.128006 405.082001 217.917007 54.457001 239.117996 52.486 256.144012 153.727005 280.632996 14.641 284.139008 157.274994 303.199005 53.983002 338.186005 52.360001 347.07901 5.567 364.596985 10.22 366.177002 4.812 END IONS BEGIN IONS SCANS=6676 PEPMASS=572.40002 CHARGE=1 COLLISION_ENERGY=0.0 54.289001 17.355 54.761002 15.412 57.034 67.058998 59.049999 6027.919922 103.075996 895.820007 115.075996 26.902 117.091003 297.721985 126.599998 29.069 131.070007 4259.180176 172.345001 18.330999 189.112 25.804001 219.733002 13.76 220.119003 15.891 225.095993 74.346001 301.772003 3.261 303.209015 13.107 323.306 5.718 331.937012 4.867 470.497009 5.579 END IONS BEGIN IONS SCANS=6677 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6678 PEPMASS=573.77002 CHARGE=2 COLLISION_ENERGY=0.0 84.044998 9.318 91.055 80.185997 112.086998 39.618 119.050003 59.518002 120.081001 746.330017 136.076004 936.789001 157.108994 6.269 218.253998 33.701 218.667007 28.267 218.947006 27.024 226.130005 60.960999 253.117996 102.170998 254.125 40.928001 283.144989 45.886002 303.190002 26.427 313.158997 5.537 341.040985 4.964 359.526001 5.263 600.281982 89.009003 615.861023 5.827 702.333008 54.851002 719.359985 145.287003 720.362 5.394 747.353027 126.667 849.385986 5.688 866.427002 171.287994 867.427979 22.997 894.419983 82.922997 END IONS BEGIN IONS SCANS=6679 PEPMASS=574.31897 CHARGE=1 COLLISION_ENERGY=0.0 52.82 32.124001 55.948002 16.422001 74.060997 125.365997 86.097 419.779999 87.056 275.135986 101.070999 115.828003 122.799004 24.280001 143.119003 10.273 184.072006 124.366997 187.143997 999.961975 212.067001 122.345001 215.139008 266.113007 229.093002 148.276001 280.128998 61.275002 303.196014 40.014999 326.13501 60.445 END IONS BEGIN IONS SCANS=6680 PEPMASS=574.41602 CHARGE=1 COLLISION_ENERGY=0.0 56.533001 24.431999 57.034 511.768005 58.033001 14.316 59.049999 997.04303 70.044998 31.853001 75.044998 390.302002 115.075996 200.123993 117.091003 211.220993 124.261002 29.985001 133.085999 241.132996 147.723007 16.156 219.093002 79.016998 220.188995 48.174 220.587997 106.610001 236.835007 13.749 246.942993 20.537001 303.18399 19.077999 END IONS BEGIN IONS SCANS=6681 PEPMASS=574.79498 CHARGE=2 COLLISION_ENERGY=0.0 84.044998 48.929001 86.097 575.465027 118.085999 173.326004 120.081001 63.847 127.086998 73.232002 155.080994 148.367996 215.139008 379.871002 219.134003 190.703995 222.205994 71.346001 232.942993 72.723 END IONS BEGIN IONS SCANS=6682 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6683 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6684 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6685 PEPMASS=575.23102 CHARGE=1 COLLISION_ENERGY=0.0 60.574001 26.892 78.696999 22.513 86.097 54.960999 99.169998 20.322001 103.040001 24.834 143.117004 26.485001 186.787003 22.743999 195.063004 189.005997 213.072998 289.029999 221.391998 247.218002 225.151993 34.104 299.109985 1808.583008 303.19101 35.006001 END IONS BEGIN IONS SCANS=6686 PEPMASS=575.32898 CHARGE=1 COLLISION_ENERGY=0.0 55.055 176.806 69.07 48.694 83.085999 329.143005 97.101997 414.622009 107.085999 79.924004 125.096001 546.890991 153.091003 108.274002 189.112 533.960999 213.112 164.026001 217.988007 154.421005 227.128006 504.194 245.138 46.408001 295.190002 6.317 303.197998 51.735001 351.438995 11.086 369.214996 123.390999 383.205994 59.200001 387.221985 140.041 401.212006 20.222 415.233002 16.129 END IONS BEGIN IONS SCANS=6687 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6688 PEPMASS=575.64502 CHARGE=3 COLLISION_ENERGY=0.0 120.081001 94.102997 136.076004 803.351013 148.565002 40.647999 160.248001 40.426998 185.091995 52.803001 217.470001 43.056999 218.770004 249.798004 249.160004 358.144012 375.654999 56.741001 382.576996 72.013 488.671997 48.75 END IONS BEGIN IONS SCANS=6689 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6690 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6691 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6692 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6693 PEPMASS=577.80902 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 107.25 70.066002 135.115997 73.028999 169.908005 87.043999 839.867004 89.059998 3485.64502 103.039001 1945.074951 133.085999 1599.342041 145.085999 575.184998 147.065002 120.049004 177.112 234.656006 191.091995 24.816999 218.188995 23.271 218.638 19.965 224.557999 115.641998 225.078003 68.117996 235.194 17.774 302.97699 3.534 303.20401 84.086998 327.618011 5.318 342.954987 2.631 348.510986 2.729 394.093994 10.585 411.19101 3.113 422.529999 3.017 428.983002 3.17 528.383972 5.649 END IONS BEGIN IONS SCANS=6694 PEPMASS=577.23297 CHARGE=1 COLLISION_ENERGY=0.0 53.16 27.632999 64.136002 94.309998 74.097 32.073002 82.309998 27.77 86.097 145.955002 120.081001 94.182999 139.084 520.288025 146.266006 33.956001 149.343994 30.92 196.095001 143.953003 203.026993 35.999001 220.701996 84.418999 225.526993 49.002998 267.131012 164.987 303.173004 28.659 332.084015 24.021999 333.091003 253.352005 347.049011 23.489 365.546997 37.188999 417.046997 26.398001 END IONS BEGIN IONS SCANS=6695 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6696 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6697 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6698 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6699 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6700 PEPMASS=577.80798 CHARGE=2 COLLISION_ENERGY=0.0 86.097 798.296997 102.281998 63.376999 120.081001 248.173004 130.759995 67.070999 132.100998 182.824997 136.076004 95.644997 193.097 69.167 220.046997 63.191002 225.059006 212.904999 256.04599 43.470001 END IONS BEGIN IONS SCANS=6701 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6702 PEPMASS=578.29797 CHARGE=1 COLLISION_ENERGY=0.0 53.139 17.355 70.064003 670.507996 74.602997 11.971 86.097 89.233002 125.070999 155.266006 136.076004 133.067001 144.080994 48.182999 159.091995 259.351013 183.149002 47.299 211.143997 36.060001 218.332993 37.560001 233.128998 36.191002 256.144989 102.482002 284.139008 129.746994 301.153992 38.849998 318.182007 16.412001 351.134003 56.159 363.720001 20.933001 364.496002 8.483 END IONS BEGIN IONS SCANS=6703 PEPMASS=578.323 CHARGE=1 COLLISION_ENERGY=0.0 55.050999 129.940994 58.619999 25.41 83.085999 516.408997 97.100998 459.929993 111.070999 279.605011 125.096001 671.39801 143.070007 97.984001 175.095993 300.25 189.112 604.663025 199.095993 105.594002 213.112 563.934021 227.128006 1094.597046 245.139008 85.960999 275.98999 23.875999 303.184998 9.471 369.21701 63.179001 373.18399 136.093002 383.204987 56.937 387.200989 66.098999 397.221985 100.039001 401.214996 62.720001 END IONS BEGIN IONS SCANS=6704 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6705 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6706 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6707 PEPMASS=578.43701 CHARGE=2 COLLISION_ENERGY=0.0 82.698997 36.056999 87.043999 169.488007 108.126999 72.249001 115.075996 179.151001 116.57 34.833 117.091003 767.249023 150.526993 28.766001 175.132996 323.131989 206.585007 29.99 218.272995 800.164001 233.173996 36.465 293.675995 21.85 303.196991 225.947998 358.528015 25.469 618.866028 37.446999 646.619995 47.560001 778.268005 43.775002 842.127014 26.575001 END IONS BEGIN IONS SCANS=6708 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6709 PEPMASS=579.255 CHARGE=1 COLLISION_ENERGY=0.0 58.173 37.476002 65.114998 21.327 70.066002 503.779999 75.973 25.222 104.749001 28.656 130.065002 151.597 136.074997 65.336998 143.824005 24.084999 159.091995 248.692993 170.059998 242.436005 212.102997 144.968002 225.136993 24.187 239.117996 30.304001 262.071014 67.102997 294.122009 82.089996 296.122986 60.832001 364.128998 72.636002 376.149994 12.334 393.177002 65.842003 END IONS BEGIN IONS SCANS=6710 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6711 PEPMASS=579.27002 CHARGE=2 COLLISION_ENERGY=0.0 86.097 857.182007 87.138 47.146999 92.011002 51.290001 110.071999 271.04599 116.503998 46.936001 157.059998 64.486 201.121002 49.827 204.281998 45.752998 225.115997 177.496002 244.559006 39.014999 253.093002 46.914001 285.11499 55.066002 395.846985 72.028999 END IONS BEGIN IONS SCANS=6712 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6713 PEPMASS=580.29602 CHARGE=1 COLLISION_ENERGY=0.0 59.499001 15.008 69.032997 1502.944946 73.577003 14.189 87.044998 174.106995 93.419998 12.602 105.055 66.574997 155.070007 540.041992 173.080994 133.449005 176.001999 13.123 191.091003 44.330002 218.072998 169.024002 223.451996 24.083 241.106003 42.247002 259.117004 49.488998 277.127014 8.432 292.829987 10.153 303.197998 98.774002 345.153992 11.636 END IONS BEGIN IONS SCANS=6714 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6715 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6716 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6717 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6718 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6719 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6720 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6721 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6722 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6723 PEPMASS=581.42499 CHARGE=1 COLLISION_ENERGY=0.0 54.734001 33.393002 57.034 900.36499 59.049999 251.985001 63.532001 34.736 99.081001 55.792 115.074997 105.961998 123.689003 34.789001 157.121994 111.276001 194.447006 29.749001 205.123993 33.834 220.921005 137.507996 221.121994 125.774002 END IONS BEGIN IONS SCANS=6724 PEPMASS=582.15002 CHARGE=1 COLLISION_ENERGY=0.0 57.794998 33.981998 70.066002 462.804993 84.782997 25.181999 86.097 73.017998 87.503998 21.931 129.996002 95.606003 141.041 21.688 143.643997 21.267 164.488007 25.482 213.048004 27.232 223.503006 23.926001 225.052994 39.869999 231.057999 863.770996 300.11499 103.133003 303.194 59.026001 309.848999 24.103001 END IONS BEGIN IONS SCANS=6725 PEPMASS=583.50897 CHARGE=1 COLLISION_ENERGY=0.0 53.923 26.806999 55.387001 20.101999 68.876999 26.083 76.022003 69.358002 107.994003 104.931999 130.050003 232.300003 131.994003 107.069 136.039001 32.834 170.037003 89.850998 177.033005 419.279999 204.031998 160.294998 218.944 364.996002 231.042999 535.862 235.020996 278.175995 245.057999 27.507 303.196014 97.139 305.026001 58.938 310.846985 22.586 END IONS BEGIN IONS SCANS=6726 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6727 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6728 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6729 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6730 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6731 PEPMASS=582.59302 CHARGE=1 COLLISION_ENERGY=0.0 54.459999 36.159 57.708 28.381001 72.922997 24.021999 76.250999 27.263 80.153999 22.416 140.306 30.48 161.330994 31.056 172.951996 24.891001 177.306 23.886999 183.460007 21.851999 225.072006 180.289993 257.811005 29.792999 259.912994 26.495001 281.295013 323.984009 282.278992 1654.084961 297.369995 19.568001 299.306 319.278992 367.700012 28.775 END IONS BEGIN IONS SCANS=6732 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6733 PEPMASS=583.271 CHARGE=1 COLLISION_ENERGY=0.0 50.373001 123.956001 58.566002 77.876999 82.255997 93.346001 120.567001 208.843994 125.096001 108.709 135.001007 59.081001 143.070999 61.617001 197.078995 65.929001 217.703995 51.689999 225.095993 325.531006 228.507004 53.745998 395.165985 502.036011 409.179993 150.496994 END IONS BEGIN IONS SCANS=6734 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6735 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6736 PEPMASS=584.20502 CHARGE=1 COLLISION_ENERGY=0.0 71.060997 78.754997 77.005997 61.485001 118.031998 276.283997 131.044998 107.473999 147.059006 1158.062012 149.074005 444.290985 177.033005 445.792999 181.046005 185.417007 209.005005 116.142998 231.042999 708.554016 254.061996 113.012001 268.078003 44.035999 288.063995 136.404999 293.098999 102.586998 308.072998 83.310997 325.100006 1250.088989 361.098999 3.428 362.083008 20.724001 379.109985 78.719002 391.109985 28.697001 436.131012 81.447998 437.153015 168.417007 454.141998 63.866001 463.428009 1.353 509.173004 7.701 527.552979 1.049 540.578979 1.403 END IONS BEGIN IONS SCANS=6737 PEPMASS=586.18903 CHARGE=1 COLLISION_ENERGY=0.0 57.07 1595.027954 71.085999 1656.921021 73.037003 1678.891968 85.099998 448.321014 89.059998 10555.811523 133.085999 4444.037109 157.089996 422.175995 177.112 928.713013 218.569 375.247986 219.630005 33.479 221.108994 60.620998 225.121994 28.471001 239.149994 10.345 283.175995 1.753 287.256989 1.096 303.201996 174.072006 327.200989 31.812 361.985992 0.812 368.502014 0.792 371.227997 0.653 403.575989 0.369 429.940002 0.103 449.816986 0.741 END IONS BEGIN IONS SCANS=6738 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6739 PEPMASS=585.32703 CHARGE=1 COLLISION_ENERGY=0.0 55.055 92.055 67.055 74.380997 83.085999 114.321999 97.101997 320.049011 107.085999 95.847 125.096001 386.21701 153.091003 150.403 171.100998 60.344002 189.112 306.165985 225.102997 15.596 227.126999 195.128998 245.139008 12.049 247.397003 11.59 262.838013 12.255 299.911011 8.378 303.196991 19.038 374.143005 7.182 379.212006 12.768 397.220001 85.598 END IONS BEGIN IONS SCANS=6740 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6741 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6742 PEPMASS=585.427 CHARGE=2 COLLISION_ENERGY=0.0 85.874001 35.275002 87.081001 20.046 103.075996 148.218994 117.091003 259.811005 131.070007 974.776001 175.132996 98.988998 183.085007 19.875999 218.917007 123.471001 224.667999 18.219999 224.919006 27.827 303.205994 38.895 315.195007 129.612 485.843994 27.427 628.992004 28.434999 644.500977 29.34 END IONS BEGIN IONS SCANS=6743 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6744 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6745 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6746 PEPMASS=587.23401 CHARGE=1 COLLISION_ENERGY=0.0 52.759998 25.136999 64.217003 15.666 70.066002 56.68 84.044998 150.365005 102.055 163.059006 120.081001 269.630005 130.694 19.434999 136.076004 893.43103 166.085999 297.613007 202.087006 84.517998 219.731003 57.660999 225.143997 23.905001 231.113007 117.125 265.118011 295.097992 277.118011 252.294006 293.113007 143.554993 303.194 19.49 337.398987 6.311 425.968994 6.573 504.683014 6.732 510.903992 7.875 END IONS BEGIN IONS SCANS=6747 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6748 PEPMASS=587.54797 CHARGE=1 COLLISION_ENERGY=0.0 51.679001 156.447998 60.284 102.900002 65.281998 384.575012 72.195999 119.518997 90.991997 322.239014 132.496994 131.606003 133.720001 142.375 139.867996 117.654999 167.432999 109.727997 END IONS BEGIN IONS SCANS=6749 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6750 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6751 PEPMASS=588.245 CHARGE=1 COLLISION_ENERGY=0.0 50.499001 38.563999 55.021 113.806999 63.747002 90.346001 65.281998 116.436996 69.289001 97.879997 86.109001 962.526001 112.801003 202.723999 161.287994 34.993999 164.445007 33.532001 169.059998 284.683014 173.128998 158.938995 186.087006 865.325989 225.102005 382.90799 242.149994 33.950001 299.174011 30.475 351.165985 33.285999 368.191986 170.416 415.337006 36.328999 END IONS BEGIN IONS SCANS=6752 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6753 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6754 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6755 PEPMASS=589.13397 CHARGE=1 COLLISION_ENERGY=0.0 53.444 33.155998 55.055 73.377998 67.055 36.110001 83.085999 359.985992 97.100998 336.998993 111.081001 123.929001 125.096001 413.34201 153.091003 142.746002 170.117004 494.951996 175.097 148.194 189.112 304.64801 213.112 249.279007 220.990005 69.786003 227.128006 504.946991 245.138 32.891998 282.087006 5.283 303.192993 11.91 365.195007 33.381001 379.212006 7.971 383.204987 74.959 397.221985 48.215 401.216003 78.794998 415.231995 7.526 472.186005 5.66 END IONS BEGIN IONS SCANS=6756 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6757 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6758 PEPMASS=589.16302 CHARGE=1 COLLISION_ENERGY=0.0 50.917 9.156 71.410004 7.335 74.005997 243.613007 84.044998 64.787003 112.040001 37.771999 120.081001 1117.562988 130.050003 368.94101 176.052994 108.332001 177.033005 207.279007 210.024994 232.089996 221.074997 8.598 224.733994 13.502 243.044006 46.356998 277.118988 65.124001 305.096008 63.66 313.050995 182.608994 322.644012 6.213 350.118011 66.625999 367.063995 103.078003 END IONS BEGIN IONS SCANS=6759 PEPMASS=590.23401 CHARGE=1 COLLISION_ENERGY=0.0 52.179001 16.264 56.362 29.518999 70.066002 188.723007 72.081001 154.647003 86.097 1398.839966 116.070999 109.981003 120.081001 520.612 131.082001 34.021 159.076004 47.824001 217.097 116.573997 221.744995 95.304001 225.087006 83.332001 235.108002 198.160995 263.102997 475.269989 303.196014 6.401 317.01001 5.174 355.479004 5.583 376.186005 264.317993 377.497009 10.476 END IONS BEGIN IONS SCANS=6760 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6761 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6762 PEPMASS=591.93597 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 67.030998 73.069 148.505005 87.043999 895.302002 89.059998 6417.529785 103.040001 588.786011 131.070007 152.167999 133.085999 2666.256104 147.065002 32.581001 177.112 470.007996 217.893997 168.335007 218.162994 106.218002 219.774002 13.867 221.139008 19.646 222.022995 8.639 277.368988 0.897 283.174988 0.791 303.196014 68.380997 313.815002 0.578 332.964996 1.275 357.476013 2.511 406.199005 0.757 445.136993 2.302 END IONS BEGIN IONS SCANS=6763 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6764 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6765 PEPMASS=592.34497 CHARGE=1 COLLISION_ENERGY=0.0 54.330002 17.583 55.055 108.670998 69.057999 55.384998 83.085999 297.653015 97.101997 322.687988 111.081001 102.740997 125.096001 472.707001 157.085999 72.125999 175.095993 142.722 189.112 414.119995 213.112 254.186005 217.979004 211.498993 227.128006 454.442993 231.123001 30.660999 245.139008 74.598 285.36499 8.437 303.19101 70.299004 351.179993 16.23 369.214996 151.757996 383.207001 88.681999 387.221985 173.451004 401.216003 80.169998 415.231995 46.870998 462.996002 4.301 493.127991 9.305 504.972992 5.037 521.275024 11.132 539.283997 26.507 END IONS BEGIN IONS SCANS=6766 PEPMASS=592.83502 CHARGE=2 COLLISION_ENERGY=0.0 86.097 521.674988 88.040001 28.944 112.086998 55.506001 132.102005 132.414001 141.102005 59.443001 155.117996 98.067001 183.113007 86.041 200.139008 558.112 218.345993 114.605003 228.134003 189.069 253.164993 84.718002 270.122009 48.18 293.485992 11.443 303.188995 21.927999 354.670013 8.291 374.888 3.596 435.223999 7.186 468.746002 5.219 482.272003 8.09 497.320007 36.48 511.821991 4.048 611.763 11.274 626.327026 4.405 637.281982 8.249 691.348999 37.084 699.369995 7.673 702.52002 8.214 709.385986 125.615997 710.393982 4.829 825.452026 8.388 844.437988 4.232 853.440002 9.821 910.466003 43.916 926.5 100.424004 936.487976 206.886002 937.500977 8.419 954.494019 132.110001 957.539001 71.822998 1025.56897 27.243999 END IONS BEGIN IONS SCANS=6767 PEPMASS=594.45203 CHARGE=1 COLLISION_ENERGY=0.0 53.591 26.344999 62.608002 16.834999 66.049004 445.877014 67.581001 15.347 68.865997 15.396 78.413002 16.472 148.610992 102.307999 184.546005 16.389999 196.863998 16.184 217.834 114.890999 225.179001 47.082001 242.835007 16.927999 259.427002 15.391 275.194 18.646 303.196991 38.507999 328.029999 15.677 358.308014 124.719002 360.325012 779.879028 390.335999 54.507999 406.311005 74.970001 END IONS BEGIN IONS SCANS=6768 PEPMASS=596.32098 CHARGE=2 COLLISION_ENERGY=0.0 84.082001 154.841995 86.097 1387.140991 129.102997 304.276001 132.102005 373.485992 159.113007 90.444 173.128998 504.65799 187.100006 107.885002 219.134003 357.665985 225.098999 433.602997 234.115997 81.624001 263.502991 33.77 282.179993 54.700001 292.424011 28.565001 302.316986 41.511002 319.808014 11.462 613.372009 15.6 620.653015 14.152 661.461975 17.799999 707.379028 159.438995 822.405029 123.813004 822.711975 41.605999 882.70697 33.993 893.442993 51.278999 900.565979 30.237 937.471985 34.028999 END IONS BEGIN IONS SCANS=6769 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6770 PEPMASS=596.43597 CHARGE=1 COLLISION_ENERGY=0.0 50.307999 29.598 57.034 957.133972 59.049999 124.961998 99.081001 210.690994 109.103996 26.055 115.074997 114.375 157.123001 189.990997 166.630005 23.195999 185.983002 20.129999 211.014008 25.632999 221.052994 111.442001 225.042007 53.763 384.877014 35.241001 410.346008 30.226 END IONS BEGIN IONS SCANS=6771 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6772 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6773 PEPMASS=597.263 CHARGE=1 COLLISION_ENERGY=0.0 54.501999 37.07 55.005001 20.209999 68.429001 25.934999 70.066002 115.313004 118.032997 145.272003 130.031998 225.016998 145.085999 88.875999 147.059006 857.58197 184.097 100.752998 218.701004 97.487999 219.925995 110.929001 224.087006 142.675995 259.108002 25.48 278.096008 25.516001 303.192993 153.139008 319.131012 187.201004 407.178009 335.729004 420.971008 29.089001 466.994995 28.877001 END IONS BEGIN IONS SCANS=6774 PEPMASS=597.30499 CHARGE=1 COLLISION_ENERGY=0.0 52.662998 56.786999 60.164001 55.761002 83.085999 40.949001 97.101997 154.684006 125.096001 180.945999 156.354996 39.216999 197.078995 222.181 211.093994 503.47699 213.112 126.583 220.897995 65.282997 225.091995 154.360001 227.126999 389.119995 275.488007 48.966 303.187012 45.161999 392.972992 26.561001 409.20401 1112.994019 END IONS BEGIN IONS SCANS=6775 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6776 PEPMASS=598.31897 CHARGE=1 COLLISION_ENERGY=0.0 50.333 21.809999 51.390999 31.33 70.066002 1655.43103 86.097 381.541992 87.056 92.092003 98.059998 43.722 126.055 78.491997 157.134003 440.037994 185.128998 297.178986 203.102997 1448.733032 212.102997 55.608002 217.966003 55.457001 218.813995 313.131989 219.270004 66.32 282.144012 3.53 292.911987 10.367 299.170013 51.870998 300.154999 1354.436035 303.200989 114.482002 361.455994 12.232 380.144989 41.334999 395.981995 11.534 397.173004 13.559 413.238007 89.199997 414.194 5.554 END IONS BEGIN IONS SCANS=6777 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6778 PEPMASS=598.65802 CHARGE=1 COLLISION_ENERGY=0.0 51.060001 27.732 52.307999 34.313 57.034 5545.52002 59.049999 4677.687012 99.081001 930.257019 115.073997 436.618011 117.091003 633.161011 157.121994 1148.31897 218.061005 17.681 219.537003 31.450001 220.108994 63.702 221.589996 15.173 222.688004 26.326 225.050995 48.195 303.200012 5.418 310.912994 5.653 336.640991 4.645 366.570007 3.387 417.406006 5.413 419.54599 3.567 434.535004 3.7 438.420013 5.979 441.722992 2.91 478.993988 6.261 502.415985 2.911 END IONS BEGIN IONS SCANS=6779 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6780 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6781 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6782 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6783 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6784 PEPMASS=600.51501 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 343.119995 59.049999 131.419006 71.085999 315.487 85.101997 134.264999 87.043999 189.039993 89.059998 5290.355957 133.085999 2566.072021 177.112 506.282013 191.123993 25.775999 218.977997 32.514999 219.985992 17.143999 225.085007 27.098 225.343994 16.913 278.540009 11.321 291.10199 12.527 303.191986 67.149002 322.285004 7.821 344.631989 1.554 355.365997 7.611 415.255005 2.509 424.489014 1.596 END IONS BEGIN IONS SCANS=6785 PEPMASS=601.24701 CHARGE=1 COLLISION_ENERGY=0.0 53.657001 29.427 55.368 17.559 57.188 16.108999 66.804001 37.402 81.044998 125.324997 115.021004 168.313995 122.070999 1703.239014 123.079002 110.825996 139.098007 21.101999 167.093002 69.300003 208.369003 15.701 218.248993 23.688 219.707993 70.600998 225.050995 26.761 253.113007 11.644 261.127014 147.007996 281.105988 9.569 315.093994 33.841999 321.147003 12.209 352.604004 18.259001 358.13501 11.884 382.191986 5.307 412.147003 15.241 429.175995 5.684 439.160004 6.011 442.209991 138.932007 485.164001 16.704 508.184998 16.403999 END IONS BEGIN IONS SCANS=6786 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6787 PEPMASS=601.33801 CHARGE=1 COLLISION_ENERGY=0.0 50.907001 8.378 53.078999 6.606 56.049999 41.235001 70.066002 383.040985 86.097 687.030029 104.053001 339.037994 143.266006 6.277 181.097 59.865002 183.149002 212.089005 201.106003 128.406998 211.143997 160.261993 220.031998 66.809998 229.100006 122.468002 294.181 43.959 296.179993 5.746 303.196991 15.827 324.212006 98.655998 342.184998 445.554993 367.003998 5.285 382.221008 5.406 412.243011 7.823 427.27301 40.765999 431.39801 2.843 455.269012 27.163 END IONS BEGIN IONS SCANS=6788 PEPMASS=601.85101 CHARGE=2 COLLISION_ENERGY=0.0 84.081001 68.084999 86.097 952.54303 127.086998 133.033005 131.082001 166.608002 132.102005 71.043999 143.169006 42.619999 159.076004 43.703999 175.119003 58.971001 214.470001 42.826 220.132996 160.376007 226.117996 56.676998 270.108002 73.234001 303.200012 60.441002 END IONS BEGIN IONS SCANS=6789 PEPMASS=603.21198 CHARGE=1 COLLISION_ENERGY=0.0 52.215 32.993999 55.055 66.625999 67.055 41.556 83.085999 117.212997 97.101997 561.447998 107.085999 199.014008 125.096001 704.895996 153.091003 289.066986 170.117004 564.304993 189.112 554.960999 217.845993 65.783997 219.882004 41.910999 221.203003 72.446999 227.128006 754.020996 245.138 37.353001 303.19101 16.778 305.174988 14.725 328.644989 19.903999 379.210999 36.110001 382.804993 18.555 397.221008 221.427002 415.234009 164.069 485.299988 21.351 END IONS BEGIN IONS SCANS=6790 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6791 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6792 PEPMASS=603.51202 CHARGE=1 COLLISION_ENERGY=0.0 69.07 130.582001 81.07 224.860992 95.085999 229.561005 97.100998 147.776001 109.100998 139.738998 123.116997 114.724998 147.117004 33.652 161.130997 25.280001 222.048004 52.870998 253.970001 20.287001 301.289001 138.242004 319.299011 320.028015 336.325989 218.522995 393.282013 57.551998 END IONS BEGIN IONS SCANS=6793 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6794 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6795 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6796 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6797 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6798 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6799 PEPMASS=606.34802 CHARGE=1 COLLISION_ENERGY=0.0 55.055 54.506001 67.055 31.798 83.085999 160.296005 97.100998 147.537994 111.081001 62.568001 125.096001 210.701004 153.091003 58.120998 175.095993 87.705002 189.112 216.903 213.112 148.832001 227.128006 321.864014 231.121994 15.396 245.138 35.199001 291.157013 3.388 300.760986 2.372 303.197998 5.473 339.415009 2.608 365.195007 27.813 379.209991 6.637 383.205994 111.473 397.220001 53.284 401.21701 92.022003 415.231995 53.254002 534.807983 3.705 535.286987 24.76 END IONS BEGIN IONS SCANS=6800 PEPMASS=607.95398 CHARGE=1 COLLISION_ENERGY=0.0 50.436001 47.808998 70.066002 122.808998 86.097 507.569 89.059998 455.537994 103.039001 137.123993 120.081001 450.028992 133.085999 168.835007 189.087006 131.529007 202.289001 35.09 217.080994 163.207993 225.104996 137.725998 233.164993 202.350006 243.134003 97.705002 261.158997 95.382004 440.980011 15.417 539.671021 20.726999 END IONS BEGIN IONS SCANS=6801 PEPMASS=607.28699 CHARGE=2 COLLISION_ENERGY=0.0 87.043999 180.427994 90.727997 39.139999 91.095001 62.626999 115.074997 720.632996 117.091003 1486.192993 126.802002 44.860001 155.281998 35.894001 175.132996 502.343994 177.522995 36.027 218.729004 215.988007 218.914001 521.924011 233.173996 108.018997 303.199005 446.476013 304.589996 33.828999 342.029999 37.382 369.356995 20.709999 399.558014 42.861 402.79599 30.290001 438.160004 37.199001 458.970001 39.755001 524.817993 44.338001 565.802002 23.700001 782.781982 24.360001 END IONS BEGIN IONS SCANS=6802 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6803 PEPMASS=607.30902 CHARGE=1 COLLISION_ENERGY=0.0 57.345001 9.723 63.709 6.817 70.066002 1458.907959 86.097 118.540001 127.086998 147.156998 136.076004 93.849998 155.082001 468.837006 182.080994 175.182007 187.143997 48.942001 212.102005 229.75 224.589996 11.519 230.113998 32.855 239.102997 67.748001 283.626007 8.361 296.122986 82.749001 END IONS BEGIN IONS SCANS=6804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6805 PEPMASS=608.38501 CHARGE=1 COLLISION_ENERGY=0.0 73.065002 63.659 87.044998 358.579987 89.059998 2966.478027 107.070999 32.308998 131.070007 75.200996 133.085999 1212.296021 175.095993 33.896 177.112 219.630997 218.854996 2.276 220.203003 1.846 221.138 17.892 239.149002 1.905 278.096008 0.487 279.459991 0.47 283.174988 0.688 303.200012 4.251 327.197998 0.428 422.802002 0.328 436.765015 0.438 473.682007 0.334 473.856995 0.462 END IONS BEGIN IONS SCANS=6806 PEPMASS=610.18402 CHARGE=1 COLLISION_ENERGY=0.0 51.028999 28.641001 54.877998 21.049 58.617001 16.364 73.046997 402.031006 82.683998 14.928 91.057999 1167.727051 142.362 14.754 167.054993 403.449005 170.498993 14.844 171.746994 16.528999 185.574997 15.012 218.699997 49.771999 225.089005 244.759003 239.095001 463.420013 254.942001 13.639 285.01001 655.591003 299.062012 485.496002 355.070007 682.268005 359.47699 19.166 379.789001 19.181999 386.182007 18.309999 END IONS BEGIN IONS SCANS=6807 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6809 PEPMASS=611.30298 CHARGE=1 COLLISION_ENERGY=0.0 51.911999 17.879 58.077999 18.337 67.920998 20.698999 83.085999 93.646004 97.100998 110.489998 125.096001 120.790001 125.457001 16.336 197.078003 136.238007 211.093994 247.764999 213.112 82.154999 219.466003 36.234001 220.061996 68.942001 227.128006 174.001007 284.049011 12.496 303.19101 56.015999 384.359985 20.766001 423.199005 456.062988 437.213013 101.521004 451.903015 19.285999 501.306 18.709 513.268982 20.086 END IONS BEGIN IONS SCANS=6810 PEPMASS=612.34497 CHARGE=1 COLLISION_ENERGY=0.0 51.272999 18.097 51.681999 36.959999 64.966003 19.202999 65.57 19.215 69.606003 31.804001 98.966003 70.057999 130.046997 440.265015 131.050995 215.598999 140.016006 90.433998 170.028 142.983994 177.033005 1101.833984 231.042999 1078.954956 235.020004 117.227997 243.044006 278.643005 245.059006 183.386993 275.015015 161.459 305.115997 50.876999 318.056 27.728001 333.056 17.066 355.075012 52.972 388.274994 14.016 421.082001 17.641001 423.135986 50.994999 442.868988 17.778 END IONS BEGIN IONS SCANS=6811 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6812 PEPMASS=613.35303 CHARGE=1 COLLISION_ENERGY=0.0 59.800999 16.115 67.669998 29.872999 70.066002 360.28299 72.081001 43.182999 86.097 69.140999 116.070999 52.761002 130.065002 84.834999 159.091995 404.700012 170.059998 130.167007 181.097 74.133003 199.119003 53.488998 219.645996 50.506001 220.807999 39.207001 229.154999 171.434006 284.139008 28.249001 294.181 24.445 303.205994 14.602 312.190002 15.095 350.149994 20.427999 367.174988 30.382 385.184998 69.771004 398.210999 19.472 415.235992 12.99 452.265991 12.811 453.246002 14.192 474.813995 19.389999 END IONS BEGIN IONS SCANS=6813 PEPMASS=613.34003 CHARGE=1 COLLISION_ENERGY=0.0 50.896999 31.671 51.290001 35.123001 68.148003 1603.702026 70.066002 34.187 78.338997 107.667 81.168999 34.359001 127.031998 32.069 135.977997 31.107 146.742004 18.802999 153.332001 414.299988 186.431 19.207001 220.270996 86.080002 220.490005 298.372009 289.027008 36.556999 303.197998 99.917999 402.30899 37.966999 END IONS BEGIN IONS SCANS=6814 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6815 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6816 PEPMASS=613.41602 CHARGE=1 COLLISION_ENERGY=0.0 50.480999 23.841 50.741001 18.061001 59.049999 1554.822998 74.749001 17.642 103.075996 132.725998 117.091003 16.719 126.418999 17.572001 131.070007 758.625 149.942993 16.257999 219.695007 62.452999 220.335007 14.118 223.481003 46.012001 225.112 21.215 262.312988 14.098 300.335999 13.108 303.187012 50.113998 319.05899 18.382 341.201996 16.698 383.812012 16.466999 389.053009 21.349001 396.757996 15.996 435.213989 18.226 END IONS BEGIN IONS SCANS=6817 PEPMASS=615.61798 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 947.887024 71.085999 851.577026 73.065002 284.084015 85.101997 820.437012 89.059998 8957.896484 131.070007 1187.577026 133.085999 3928.741943 177.112 724.36499 218.052002 38.153999 218.949005 72.269997 220.406998 76.734001 221.242996 88.880997 225.063004 53.672001 296.981995 1.671 303.183014 248.084 327.199005 2.476 331.425995 1.076 358.497009 1.609 389.873993 1.636 415.253998 13.035 440.166992 1.393 502.709991 0.234 END IONS BEGIN IONS SCANS=6818 PEPMASS=614.26501 CHARGE=1 COLLISION_ENERGY=0.0 50.426998 6.928 51.346001 8.541 67.875999 9.072 69.505997 7.934 70.066002 8.367 86.097 159.557999 120.075996 552.901001 136.076004 742.051025 146.026993 248.975006 155.117996 226.399002 183.112 63.068001 213.106003 36.778999 221.483002 57.860001 276.138 131.022003 283.144012 220.856003 284.175995 7.449 309.089996 81.683998 311.138 75.442001 330.182007 208.619995 362.152008 33.062 364.167999 7.963 367.697998 5.71 416.717987 9.793 423.204987 5.358 439.200012 8.11 451.199005 23.742001 END IONS BEGIN IONS SCANS=6819 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6820 PEPMASS=616.29199 CHARGE=1 COLLISION_ENERGY=0.0 50.203999 38.206001 52.910999 17.243 54.299999 37.568001 57.034 769.838989 59.049 13345.128906 99.081001 69.315002 115.074997 457.67099 117.074997 4476.022949 131.070007 7.871 175.132996 333.881989 195.740997 6.096 220.042999 100.994003 221.837006 18.837 223.343002 9.681 225.087997 119.421997 285.016998 1.639 303.195007 41.139 308.238007 1.26 351.278992 1.379 365.746002 0.915 396.445007 1.102 396.84201 0.704 431.398987 0.892 450.089996 1.88 459.654999 0.885 466.085999 1.66 499.013 0.88 506.501007 0.987 513.299988 1.971 END IONS BEGIN IONS SCANS=6821 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6822 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6823 PEPMASS=616.177 CHARGE=1 COLLISION_ENERGY=0.0 63.456001 43.433998 66.664001 33.278 70.399002 30.698 90.542999 42.52 131.044998 187.313995 132.046997 43.791 147.057999 51.604 149.074005 175.365997 179.031006 191.322006 213.016998 168.009003 223.287994 68.653 225.126999 54.481998 357.071991 652.690002 END IONS BEGIN IONS SCANS=6824 PEPMASS=617.52802 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 64.526001 69.07 135.848007 81.07 254.572998 83.085999 146.718002 95.085999 256.283997 109.100998 164.677002 161.132996 26.950001 218.291 98.594002 224.154999 16.809999 225.056 27.143999 301.287994 152.632996 303.204987 21.440001 319.299011 449.98999 END IONS BEGIN IONS SCANS=6825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6826 PEPMASS=618.349 CHARGE=1 COLLISION_ENERGY=0.0 53.298 27.346001 63.618999 22.052 81.07 98.919998 97.101997 175.955002 123.081001 211.897003 125.096001 221.352997 153.091003 102.627998 187.097 23.098 189.112 210.104004 204.410004 23.913 225.039001 36.812 227.128006 435.820007 271.315002 24.016001 303.632996 21.031 309.269989 21.231001 339.128998 21.715 413.216003 164.764008 END IONS BEGIN IONS SCANS=6827 PEPMASS=619.24402 CHARGE=1 COLLISION_ENERGY=0.0 52.827 30.577 62.530998 21.691999 68.803001 134.901001 70.066002 117.843002 86.097 85.957001 131.832001 22.257 136.076004 102.427002 139.084 630.231018 218.235001 99.75 220.516998 57.819 221.832993 54.848999 238.104996 219.774994 267.131989 132.369995 295.730988 18.878 303.196014 38.624001 309.140991 180.121002 317.106995 18.759001 333.091003 142.802994 375.100006 126.882004 393.660004 17.681 406.550995 23.434 445.220001 18.653 447.169006 151.149002 481.411011 17.398001 489.179993 106.922997 503.158997 258.713013 504.114014 21.635 END IONS BEGIN IONS SCANS=6828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6829 PEPMASS=620.36401 CHARGE=1 COLLISION_ENERGY=0.0 55.055 69.764 67.055 29.014 83.085999 85.133003 97.101997 556.830017 107.085999 79.413002 125.096001 754.716003 153.091003 272.957001 171.100998 36.778999 189.112 750.309998 217.895004 149.222 223.052994 43.268002 227.128006 1057.894043 245.138 72.537003 281.356995 17.636999 292.183014 15.949 303.204987 40.856998 305.174988 6.893 323.184998 1.324 357.058014 15.46 379.210999 30.393999 397.221985 425.770996 415.233002 287.105011 535.362 1.13 549.302979 24.694 END IONS BEGIN IONS SCANS=6830 PEPMASS=620.36499 CHARGE=1 COLLISION_ENERGY=0.0 59.061001 29.091999 60.59 20.438999 70.066002 24.231001 72.081001 217.886002 86.097 558.008972 118.027 19.242001 120.081001 395.269012 139.912003 18.148001 197.128006 97.734001 215.139008 281.171997 218.128006 116.740997 219.149002 289.380005 243.134003 332.472992 247.145004 197.427002 290.928986 16.326 303.197998 21.966999 361.632996 18.458 367.832001 19.184999 443.018005 16.9 458.183014 18.990999 END IONS BEGIN IONS SCANS=6831 PEPMASS=621.82098 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 42.150002 70.066002 146.059998 73.028999 144.003006 87.044998 612.159973 89.059998 2777.886963 103.039001 1377.630005 133.085999 1251.234985 145.085999 562.093018 177.112 244.953003 218.406998 41.806999 219.675995 67.448997 220.022995 48.676998 220.895996 59.705002 221.203995 25.871 302.635986 4.043 303.200012 141.914001 399.604004 3.996 410.477997 4.601 END IONS BEGIN IONS SCANS=6832 PEPMASS=621.71802 CHARGE=2 COLLISION_ENERGY=0.0 96.526001 80.529999 102.056 48.16 120.081001 1070.812988 125.676003 64.237 147.076004 67.108002 165.063004 40.839001 182.994003 39.700001 220.608002 63.837002 225.106995 186.533997 259.154999 62.634998 259.700012 62.317001 279.891998 41.056999 333.803009 65.656998 369.845001 40.179001 384.024994 66.394997 END IONS BEGIN IONS SCANS=6833 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6835 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6836 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6837 PEPMASS=622.21802 CHARGE=1 COLLISION_ENERGY=0.0 52.259998 22.174 65.801003 35.058998 70.066002 13.101 86.097 22.724001 89.360001 16.355 137.975998 16.799999 214.110001 22.834999 220.638 32.539001 225.052994 32.543999 227.117996 188.345993 228.125 72.843002 269.127991 171.186005 272.11499 209.373001 286.131012 64.083 287.139008 599.007019 315.132996 363.946991 331.112 59.057999 353.226013 13.118 END IONS BEGIN IONS SCANS=6838 PEPMASS=622.30798 CHARGE=2 COLLISION_ENERGY=0.0 91.306999 52.620998 100.287003 32.500999 100.792 27.330999 102.055 90.877998 120.081001 928.788025 156.949005 28.124001 184.354996 27.292 207.419998 33.402 219.242004 91.709999 240.473007 30.767 259.154999 49.063999 265.153992 28.763 287.148987 29.743999 303.196014 178.751999 703.346008 35.216999 763.463013 34.693001 822.421021 36.659 850.396973 23.798 951.46698 50.501999 979.463013 111.197998 END IONS BEGIN IONS SCANS=6839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6840 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6842 PEPMASS=623.80298 CHARGE=3 COLLISION_ENERGY=0.0 136.550003 82.285004 148.828003 77.738998 157.123001 81.542999 161.988998 95.386002 175.132996 499.686005 218.817993 318.071014 225.095001 209.139008 233.175995 265.447998 250.279007 54.285 303.207001 111.042 663.494019 69.141998 1306.215942 136.233994 END IONS BEGIN IONS SCANS=6843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6844 PEPMASS=624.99902 CHARGE=3 COLLISION_ENERGY=0.0 129.102005 104.544998 131.317001 12.173 139.050003 10.693 143.117996 97.547997 181.061005 227.106995 198.087006 123.788002 213.087006 459.348999 218.994003 45.140999 226.119003 233.699005 267.109009 177.544006 286.140015 100.314003 303.188995 47.094002 312.154999 165.072998 339.200989 72.457001 353.895996 11.435 380.192993 37.717999 395.200989 37.333 411.726013 38.285999 421.13501 32.046001 437.174988 74.737999 438.162994 85.539001 476.261993 10.995 484.251007 110.516998 501.295013 8.544 536.241028 54.944 537.232971 10.718 564.205994 14.547 605.304993 87.305 707.35498 29.34 733.396973 48.608002 736.872986 8.882 822.442017 207.932999 823.442993 120.464996 867.499023 8.802 934.476013 16.75 935.460999 13.31 END IONS BEGIN IONS SCANS=6845 PEPMASS=626.20203 CHARGE=1 COLLISION_ENERGY=0.0 51.884998 22.76 56.119999 21.597 59.472 24.375 70.066002 32.604 85.065002 61.166 118.032997 120.999001 130.046997 503.052002 145.085999 274.062012 147.059006 788.33197 149.074005 196.792007 177.033005 532.73999 183.113007 244.332001 209.005005 92.660004 231.042999 934.333984 254.067993 217.973007 261.127014 108.642998 293.097992 109.734001 303.204987 118.233002 319.131989 366.890015 321.147003 90.236 325.100006 696.762024 335.09201 40.502998 379.106995 13.621 412.234009 9.221 414.48999 13.357 419.141998 15.52 436.128998 15.099 437.153015 343.898987 479.15799 52.042999 497.174011 125.059998 503.160004 1.151 504.951996 8.757 533.171997 1.198 551.184021 96.301003 566.19397 28.785999 END IONS BEGIN IONS SCANS=6846 PEPMASS=625.31897 CHARGE=1 COLLISION_ENERGY=0.0 55.055 37.689999 69.478996 65.922997 83.085999 12.165 97.101997 137.701996 100.763 10.591 125.096001 183.574005 189.110992 103.426003 211.095001 468.484009 225.100998 12.391 227.128006 262.587006 243.899002 9.112 253.757004 9.12 334.497009 9.468 381.179993 12.274 385.358002 11.807 415.233002 12.477 437.213989 605.349976 END IONS BEGIN IONS SCANS=6847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6848 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6849 PEPMASS=625.85303 CHARGE=2 COLLISION_ENERGY=0.0 110.424004 15.139 115.086998 11.027 127.086998 74.542999 130.050003 173.919006 147.076004 589.742004 155.082001 174.115997 183.149002 200.544006 201.123001 138.604004 211.143997 61.52 227.102997 63.025002 240.171005 43.709999 244.128998 1163.363037 268.165985 80.431 303.187988 12.016 324.22699 12.284 353.252991 52.912998 381.251007 10.276 383.19101 10.068 404.345001 13.056 END IONS BEGIN IONS SCANS=6850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6851 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6852 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6853 PEPMASS=628.19397 CHARGE=1 COLLISION_ENERGY=0.0 73.046997 320.639008 75.027 10.696 89.059998 46.733002 91.057999 1010.471985 114.072998 49.361 133.085999 15.834 149.044998 33.255001 157.554001 1.235 159.121002 1.39 167.054993 171.944 223.065002 385.320007 225.044006 384.085999 227.022003 47.118 268.977997 84.695 283.029999 55.472 285.009003 637.815979 299.061005 536.981995 303.020996 60.980999 355.070007 725.203979 359.028015 255.686005 371.100006 50.019001 373.080994 67.526001 429.088013 10.937 END IONS BEGIN IONS SCANS=6854 PEPMASS=628.427 CHARGE=1 COLLISION_ENERGY=0.0 50.196999 19.848 57.034 40.66 57.390999 10.128 59.049999 1976.900024 103.075996 282.437012 115.075996 122.242996 117.091003 60.620998 131.070007 1217.852051 162.843994 12.594 202.695007 13.183 217.968994 13.72 219.294006 43.172001 219.798996 43.937 220.391998 19.718 265.359009 9.055 282.10199 8.06 314.395996 11.925 325.524994 9.254 336.528992 8.439 338.968994 8.586 END IONS BEGIN IONS SCANS=6855 PEPMASS=630.047 CHARGE=1 COLLISION_ENERGY=0.0 57.07 767.047974 71.085999 580.487 73.063004 233.067001 85.101997 448.255005 87.044998 255.210999 89.059998 5451.50293 133.085999 2344.52002 177.112 450.173004 218.449997 7.239 218.731995 141.951004 221.173004 44.400002 221.619995 51.756001 281.901001 6.648 303.200012 69.650002 310.140015 3.777 364.369995 1.569 415.255005 1.636 451.868988 1.398 END IONS BEGIN IONS SCANS=6856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6858 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6859 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6860 PEPMASS=630.25897 CHARGE=1 COLLISION_ENERGY=0.0 53.799999 4.195 55.131001 4.749 56.049999 221.259995 61.011002 87.597 70.066002 4.551 104.053001 687.853027 120.081001 420.487 130.065002 53.479 132.080994 80.917 159.076004 134.794006 166.085999 176.421005 187.070999 68.750999 206.100006 211.598007 237.123993 27.497999 251.121002 373.674011 263.102997 106.679001 279.115997 85.525002 303.196014 23.568001 334.139008 50.397999 346.140015 2.887 394.143005 111.253998 427.945007 3.665 END IONS BEGIN IONS SCANS=6861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6863 PEPMASS=630.44202 CHARGE=1 COLLISION_ENERGY=0.0 53.726002 25.107 55.441002 16.677999 57.034 99.444 59.049999 6109.86084 85.065002 47.908001 103.075996 843.169983 115.074997 4.861 117.091003 387.593994 129.867004 15.18 131.070007 3970.393066 175.132996 19.909 189.112 47.608002 217.955002 68.910004 218.709 17.18 220.266998 52.715 225.089996 92.578003 291.657013 3.804 302.489014 3.718 303.203003 30.688999 325.747009 3.662 334.277008 4.078 370.96701 3.951 410.256989 3.451 417.615997 0.451 425.721985 0.424 434.746002 0.457 470.191986 4.311 END IONS BEGIN IONS SCANS=6864 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6865 PEPMASS=632.43799 CHARGE=1 COLLISION_ENERGY=0.0 57.056999 1087.503052 59.049999 410.085999 71.085999 985.343994 73.031998 1488.514038 89.059998 2908.013916 117.091003 217.511002 133.085999 1147.840942 157.089996 493.53299 177.110992 141.645004 201.184998 34.450001 219.830002 316.51001 224.636002 9.525 225.057007 91.262001 243.723007 9.082 276.365997 8.927 284.178009 5.885 303.19101 21.921 305.566986 5.8 343.726013 1.697 395.696014 9.773 454.601013 8.329 484.291992 8.987 END IONS BEGIN IONS SCANS=6866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6868 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6871 PEPMASS=634.875 CHARGE=1 COLLISION_ENERGY=0.0 51.377998 22.146 52.537998 20.427999 53.096001 16.535 61.473 12.998 74.792999 17.621 90.976997 1628.032959 142.207993 12.502 149.626007 10.837 158.964005 1244.604004 166.001999 11.428 221.781006 35.93 225.039001 70.900002 226.951004 1528.698975 252.268005 15.132 292.984009 14.625 294.696014 14.872 303.195007 116.008003 320.718994 12.539 352.220001 14.281 422.153015 12.269 473.692993 12.199 475.423004 13.333 END IONS BEGIN IONS SCANS=6872 PEPMASS=635.336 CHARGE=1 COLLISION_ENERGY=0.0 51.488998 24.538 65.541 17.025999 70.066002 226.759995 86.097 400.984009 125.070999 97.888 130.065002 48.064999 132.080994 25.778 144.085999 64.133003 159.091995 451.001007 168.343002 16.562 184.054993 16.406 222.863007 15.802 256.144989 77.754997 284.153015 149.173004 303.195007 43.214001 335.138 83.362999 336.880005 24.261 351.131012 50.673 368.165009 35.139 465.214996 35.411999 END IONS BEGIN IONS SCANS=6873 PEPMASS=636.14301 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 63.438 73.059998 145.425003 87.044998 956.690002 89.059998 6403.495117 103.039001 535.640015 131.070007 151.862 133.085999 2477.229004 147.072006 42.437 177.112 397.289001 217.932999 169.145996 218.569 16.000999 219.996002 193.149002 220.298996 64.389 236.455002 3.351 296.983002 3.76 303.199005 86.028 322.984985 1.698 376.341003 0.738 389.875 1.701 392.878998 0.742 445.783997 2.63 448.437988 2.539 449.132996 1.029 508.420013 2.444 510.342987 1.533 END IONS BEGIN IONS SCANS=6874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6875 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6876 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6878 PEPMASS=636.479 CHARGE=2 COLLISION_ENERGY=0.0 91.191002 43.73 101.803001 56.405998 105.811996 54.345001 108.138 150.953003 115.075996 217.078003 117.091003 1095.311035 163.957993 61.146999 175.132996 464.488007 183.882996 48.766998 219.076996 180.264999 225.084 248.960007 233.173996 39.68 269.578003 33.687 345.105011 35.910999 467.059998 46.474998 END IONS BEGIN IONS SCANS=6879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6880 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6882 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6883 PEPMASS=638.302 CHARGE=1 COLLISION_ENERGY=0.0 54.341999 24.184999 64.899002 16.292999 67.971001 19.004999 69.031998 1215.125977 80.420998 8.192 87.044998 126.528999 153.292007 22.547001 155.070007 348.161011 173.080994 62.77 221.059998 26.702 223.358994 43.548 228.080994 26.506001 259.118011 17.313 END IONS BEGIN IONS SCANS=6884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6887 PEPMASS=639.46802 CHARGE=1 COLLISION_ENERGY=0.0 57.034 1045.121948 59.049999 281.460999 84.967003 25.92 99.081001 140.25 115.075996 89.476997 129.367004 23.715 157.121994 99.295998 220.516006 99.640999 229.882996 24.9 276.467987 47.407001 296.03299 33.087002 END IONS BEGIN IONS SCANS=6888 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6890 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6891 PEPMASS=643.15002 CHARGE=3 COLLISION_ENERGY=0.0 159.417999 77.958 175.132996 350.889008 216.602005 74.186996 218.884003 325.886993 220.699997 233.692001 233.175003 268.382996 241.638 63.541 303.19101 281.274994 369.700989 69.734001 381.121002 57.846001 387.708008 72.494003 END IONS BEGIN IONS SCANS=6892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6895 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6896 PEPMASS=643.23901 CHARGE=1 COLLISION_ENERGY=0.0 52.929001 9.883 55.911999 8.145 57.776001 6.113 61.637001 7.266 70.066002 6.233 134.871994 6.636 138.746002 8.064 148.132996 10.126 168.727005 9.443 182.084 25.308001 197.106995 51.542 210.078995 99.764999 218.880997 96.546997 225.106995 106.68 253.102005 9.195 271.108002 2484.281006 289.997009 4.122 303.205994 7.647 406.174988 6.06 514.854004 3.872 END IONS BEGIN IONS SCANS=6897 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6898 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6899 PEPMASS=643.31 CHARGE=1 COLLISION_ENERGY=0.0 50.495998 38.492001 65.903 31.243 68.238998 27.232 70.066002 69.709 72.081001 162.923004 120.081001 481.281006 129.102005 361.213013 136.076004 598.976013 150.664001 29.959 157.097 214.054993 207.113007 195.880997 217.957001 209.130997 221.453995 29.625 226.117996 147.431 247.143997 32.480999 253.117996 32.990002 283.144012 20.917999 303.203003 53.445 344.161011 13.418 345.192993 17.559 447.748993 37.383999 END IONS BEGIN IONS SCANS=6900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6902 PEPMASS=644.40399 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 468.411987 59.049999 167.212997 71.085999 386.286011 87.044998 340.915985 89.059998 6193.263184 133.085999 2834.38501 177.112 579.638 218.473999 244.535995 220.477997 11.501 220.889008 15.068 221.110992 61.827 225.128998 54.210999 303.196991 156.559006 308.617004 7.442 324.445007 6.911 346.057007 1.578 374.319 5.801 414.690002 1.633 420.899994 1.868 427.812012 1.717 442.089996 1.801 465.423004 2.709 499.300995 2.069 END IONS BEGIN IONS SCANS=6903 PEPMASS=643.46899 CHARGE=2 COLLISION_ENERGY=0.0 92.956001 96.669998 93.782997 110.150002 103.075996 39.618 117.091003 279.688995 131.070007 1430.730957 135.080994 92.609001 156.365997 38.238998 193.158997 37.542999 221.059998 91.264999 225.082001 148.781006 302.549011 30.343 303.187012 33.422001 316.481995 33.423 415.690002 32.346001 426.998993 53.111 453.941986 43.131001 529.638977 30.672001 571.304993 34.909 612.965027 36.157001 668.728027 39.636002 END IONS BEGIN IONS SCANS=6904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6907 PEPMASS=647.836 CHARGE=2 COLLISION_ENERGY=0.0 107.482002 26.143 127.086998 252.447998 141.102997 116.221001 155.082001 225.248993 159.113007 276.171997 215.138 831.395996 218.076996 153.572006 225.110992 107.549004 226.082993 26.556 272.160004 168.723007 284.123993 360.59201 303.187988 34.044998 319.433014 19.660999 328.128998 23.732 381.890015 21.264 441.209015 19.038 445.233002 23.796 463.140991 31.391001 499.782013 16.163 591.961975 19.298 594.278992 28.396 735.848022 27.487 778.817017 21.829 END IONS BEGIN IONS SCANS=6908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6909 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6910 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6911 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6913 PEPMASS=649.354 CHARGE=1 COLLISION_ENERGY=0.0 58.763 19.666 70.066002 31.202999 84.044998 502.497986 86.097 19.167999 126.055 1289.053955 138.054993 273.779999 144.065994 124.495003 168.065994 92.197998 204.085999 242.309998 207.173996 363.610992 219.470001 51.737999 219.931 33.733002 225.184006 47.921001 303.196991 58.161999 332.22699 17.542999 334.419006 18.084999 344.221985 19.066 350.233002 61.964001 359.376007 10.2 362.231995 392.53299 428.261993 12.943 468.328003 11.923 END IONS BEGIN IONS SCANS=6914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6915 PEPMASS=651.84998 CHARGE=2 COLLISION_ENERGY=0.0 110.429001 39.247002 147.880997 33.300999 167.080994 42.873001 184.108002 34.653999 200.139999 167.895996 212.102997 196.891006 218.270004 167.419998 222.776001 36.417999 253.776993 28.407 303.194 52.150002 325.187012 30.537001 422.237 32.554001 426.210999 27.722 432.739014 360.313995 433.237 22.882999 443.234985 127.663002 557.281982 27.298 566.815002 33.063999 670.367004 32.636002 740.500977 18.476999 767.411987 113.765999 816.625 21.889 864.465027 182.528 904.437988 42.587002 937.895996 29.757999 END IONS BEGIN IONS SCANS=6916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6918 PEPMASS=652.41101 CHARGE=1 COLLISION_ENERGY=0.0 73.028999 80.665001 87.044998 406.924011 89.059998 2921.9729 107.070999 58.233002 131.070007 79.125999 133.085999 1163.114014 175.095993 32.646 177.112 211.367996 220.123993 19.273001 221.138 15.795 239.149002 0.48 244.408997 0.507 265.166992 0.525 283.174011 1.772 303.203003 3.598 309.529999 0.512 338.299988 0.439 361.673004 0.514 457.096985 0.426 500.899994 0.471 516.320984 0.477 END IONS BEGIN IONS SCANS=6919 PEPMASS=653.82501 CHARGE=2 COLLISION_ENERGY=0.0 106.918999 97.221001 107.878998 41.779999 120.081001 597.421021 126.883003 53.581001 130.050003 331.230011 147.078003 48.617001 170.044998 238.087997 204.098007 176.694 212.102997 432.489014 215.962006 47.481998 225.089005 293.076996 264.036011 47.165001 264.523987 43.088001 301.114014 22.360001 303.194 24.676001 324.80899 50.833 348.490997 21.326 359.178009 26.558001 398.364014 50.271999 429.345001 54.563999 END IONS BEGIN IONS SCANS=6920 PEPMASS=654.479 CHARGE=1 COLLISION_ENERGY=0.0 57.034 619.783997 59.049999 72.521004 73.028999 270.09201 89.059998 73.165001 99.081001 61.445999 115.075996 74.208 157.098999 273.928009 174.386993 27.030001 220.410995 80.661003 220.856003 63.986 285.31601 41.984001 303.186005 27.979 313.403992 26.379 END IONS BEGIN IONS SCANS=6921 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6922 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6923 PEPMASS=656.63202 CHARGE=1 COLLISION_ENERGY=0.0 51.626999 19.570999 54.195 16.872999 57.034 3247.612061 59.049999 2533.113037 81.07 150.959 99.081001 453.949005 115.075996 369.600006 117.091003 286.277008 148.893005 10.39 157.121994 562.473022 190.942993 12.591 219.070999 6.555 220.328003 8.839 222.063004 19.377001 225.070999 147.729004 248.927994 8.753 292.066986 8.895 293.205994 8.809 303.200989 1.289 311.924988 1.191 343.652008 8.391 END IONS BEGIN IONS SCANS=6924 PEPMASS=657.31897 CHARGE=1 COLLISION_ENERGY=0.0 62.507 31.490999 66.545998 23.197001 70.066002 720.690979 127.086998 23.072001 129.065994 121.099998 155.080994 601.607971 172.108002 74.530998 186.087006 69.217003 218.768005 70.255997 220.884003 58.470001 225.113998 33.299 226.117996 351.605011 283.139008 145.598007 303.192993 18.952999 304.274994 18.601 309.714996 19.556999 326.182007 154.195007 341.10199 12.649 354.178986 155.947998 411.195007 23.823999 END IONS BEGIN IONS SCANS=6925 PEPMASS=657.36603 CHARGE=1 COLLISION_ENERGY=0.0 52.506001 62.589001 53.568001 30.070999 53.896999 43.830002 71.063004 35.433998 73.040001 863.254028 92.858002 33.400002 123.617996 31.104 154.863007 32.383999 157.246002 30.222 164.341003 289.175995 219.848999 238.632004 303.203003 86.839996 348.867004 28.837999 351.921997 39.669998 353.144012 33.604 354.156006 62.723 END IONS BEGIN IONS SCANS=6926 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6928 PEPMASS=659.664 CHARGE=1 COLLISION_ENERGY=0.0 57.034 754.297974 59.049999 198.587006 71.085999 685.007019 85.101997 381.582001 87.044998 432.171997 89.059998 7746.01123 133.085999 3388.090088 177.112 660.789001 220.279999 56.217999 220.709 32.852001 221.139008 24.9 221.455002 33.261002 244.617996 17.409 303.196014 195.126999 323.725006 2.679 340.082001 3.752 389.229004 2.999 398.953003 2.622 402.076996 2.691 411.859009 2.471 418.932007 2.674 456.201996 3.062 END IONS BEGIN IONS SCANS=6929 PEPMASS=657.672 CHARGE=3 COLLISION_ENERGY=0.0 142.473007 29.083 144.065994 271.132996 175.119995 29.204 199.072006 290.135986 212.102997 168.848999 217.882004 142.940994 225.052994 85.402 249.337006 47.037998 256.09201 290.868011 283.141998 33.196999 303.197998 31.813999 344.167999 22.91 350.256012 18.212999 353.273987 51.661999 510.421997 29.723 548.507996 31.492001 615.356018 44.726002 615.859009 22.683001 629.565002 30.773001 740.629028 37.108002 756.421997 580.033997 756.924011 596.320007 757.419983 60.890999 END IONS BEGIN IONS SCANS=6930 PEPMASS=659.34302 CHARGE=2 COLLISION_ENERGY=0.0 113.071999 14.612 120.081001 290.681 129.102005 259.658997 131.082001 25.972 141.065994 173.794006 159.076996 35.634998 198.087006 240.626999 208.108994 63.487999 216.098007 50.787998 253.166 146.117004 269.160004 96.721001 270.125 208.078995 287.17099 123.731003 303.188995 9.186 355.200989 25.370001 359.242004 5.179 368.191986 2.876 371.21701 63.68 383.278992 3.074 401.286011 5.772 434.237 4.095 472.324005 374.264008 473.321014 3.449 522.265991 41.987999 539.291016 53.216999 587.348999 3.549 597.208984 5.354 640.18103 6.779 724.377014 7.606 741.424988 527.258972 742.424011 58.064999 856.445984 9.239 END IONS BEGIN IONS SCANS=6931 PEPMASS=659.836 CHARGE=2 COLLISION_ENERGY=0.0 100.762001 34.219002 101.070999 168.957993 115.050003 139.432007 120.081001 345.160004 132.102005 229.074997 155.082001 288.292999 202.082001 160.285995 212.104004 76.081001 221.050995 69.116997 228.134003 109.954002 233.149002 252.580994 234.123001 78.693001 284.123993 499.335999 294.140015 23.198999 336.429993 24.323999 339.131012 22.544001 343.196991 28.395 361.184998 14.948 375.20401 74.390999 397.204987 33.458 434.878998 26.281 494.221985 18.528999 511.251007 78.329002 676.424011 9.976 814.297974 10.546 END IONS BEGIN IONS SCANS=6932 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6933 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6934 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6935 PEPMASS=662.49799 CHARGE=3 COLLISION_ENERGY=0.0 152.975006 108.924004 157.121994 69.644997 175.132996 475.660004 175.563995 80.691002 218.376999 389.565002 225.479004 127.484001 233.173004 270.178986 254.434006 91.073997 271.085999 113.416 END IONS BEGIN IONS SCANS=6936 PEPMASS=662.49799 CHARGE=3 COLLISION_ENERGY=0.0 138.343994 132.548996 160.070999 92.681999 175.132996 450.346008 213.093002 92.758003 225.082001 364.152008 244.001999 83.956001 252.873993 133.481003 269.247009 95.675003 473.811005 118.861 496.687988 112.32 521.38501 106.831001 582.551025 111.806 1093.027954 104.583 END IONS BEGIN IONS SCANS=6937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6940 PEPMASS=663.453 CHARGE=1 COLLISION_ENERGY=0.0 50.869999 6.243 51.051998 7.352 54.754002 7.516 55.028 76.069 56.41 5.394 57.070999 419.233002 126.775002 5.492 142.395004 5.245 147.117004 14.612 218.686005 23.982 225.056 25.893999 225.729996 5.551 240.348007 4.053 251.046997 18.339001 294.463989 4.28 298.998993 3.81 303.199005 31.587 304.838989 6.016 327.078003 677.794006 365.606995 5.437 383.140991 866.252014 424.894012 4.729 439.203003 1051.978027 495.265991 1623.093018 500.705994 4.988 513.721008 4.861 536.625977 5.692 END IONS BEGIN IONS SCANS=6941 PEPMASS=664.17102 CHARGE=1 COLLISION_ENERGY=0.0 62.132999 40.233002 66.981003 33.889 100.377998 33.957001 130.046005 107.508003 134.231995 33.284 142.087006 181.869995 177.033005 353.971985 184.095993 181.070999 216.098999 30.773001 220.188004 103.943001 225.020004 98.850998 231.042999 119.033997 290.738007 31.448999 293.098999 370.678009 303.183014 36.693001 325.726013 33.134998 390.221985 37.417 392.912994 33.330002 437.153015 755.973999 566.190979 52.243 END IONS BEGIN IONS SCANS=6942 PEPMASS=665.90601 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 30.915001 70.065002 40.216 73.028999 164.781006 87.043999 644.882019 89.059998 2824.610107 103.039001 1491.79895 133.085999 1306.490967 145.085999 482.036987 147.065002 72.438004 177.112 212.192993 218.431 34.702 218.983002 72.210999 219.649994 49.487 225.078995 55.173 296.821991 7.199 303.200012 47.060001 359.873993 6.843 377.404999 4.913 395.358002 9.426 397.665985 8.3 464.048004 4.742 605.935974 5.268 END IONS BEGIN IONS SCANS=6943 PEPMASS=665.34998 CHARGE=1 COLLISION_ENERGY=0.0 50.058998 26.483999 54.25 13.629 70.065002 45.990002 84.044998 424.721008 86.097 71.236 126.055 1203.208008 138.054993 259.993988 144.065994 16.034 168.065994 81.5 204.085999 248.968994 205.158997 209.906998 207.199005 16.169001 218.792999 163.692001 225.082001 76.129997 278.078003 13.146 303.200012 53.719002 348.21701 134.194 360.216003 344.540985 378.227997 399.997986 426.240997 13.192 END IONS BEGIN IONS SCANS=6944 PEPMASS=665.49597 CHARGE=2 COLLISION_ENERGY=0.0 97.066002 78.690002 100.762001 151.921005 108.085999 162.384995 115.075996 266.036011 117.079002 1739.63501 175.132996 451.651001 187.912003 53.356998 218.593994 131.048996 218.889999 98.206001 225.115997 344.72699 259.104004 52.040001 281.511993 59.794998 303.187988 40.641998 307.190002 27.846001 409.747986 27.719 502.432007 63.058998 END IONS BEGIN IONS SCANS=6945 PEPMASS=666.33301 CHARGE=1 COLLISION_ENERGY=0.0 61.542 30.684999 67.510002 36.950001 69.033997 1561.900024 87.043999 37.263 123.988998 42.318001 131.664001 38.622002 155.070007 689.708984 223.492996 76.268997 225.033997 85.939003 282.580994 33.514 303.200012 63.332001 331.82901 60.730999 388.015991 63.946999 429.753998 45.979 END IONS BEGIN IONS SCANS=6946 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6947 PEPMASS=668.36603 CHARGE=1 COLLISION_ENERGY=0.0 51.243 14.817 53.327 21.15 54.479 10.05 70.066002 24.577 86.097 516.760986 102.055 30.058001 120.081001 1067.817017 120.578003 10.394 132.102005 131.901993 220.479996 17.697001 221.393997 29.128 231.113007 115.792999 233.164993 485.739014 249.123001 113.802002 261.160004 214.748993 279.17099 61.202999 340.096985 8.75 347.21701 15.678 389.838013 14.1 END IONS BEGIN IONS SCANS=6948 PEPMASS=669.17999 CHARGE=1 COLLISION_ENERGY=0.0 56.028 21.062 60.231998 36.060001 70.066002 23.773001 74.554001 15.447 95.912003 15.948 135.067993 211.511993 155.026993 220.735001 156.011002 285.178009 171.022003 92.986 178.085999 34.695999 219.259995 54.992001 255.059006 24.118999 273.066986 410.545013 283.031006 15.933 289.063995 157.296997 290.048004 74.825996 314.891998 17.304001 429.69101 11.161 443.083008 164.811005 END IONS BEGIN IONS SCANS=6949 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6950 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6951 PEPMASS=674.18701 CHARGE=1 COLLISION_ENERGY=0.0 50.681 16.794001 52.992001 13.379 57.034 707.812988 59.049999 12170.790039 103.075996 170.759995 115.075996 246.358002 117.079002 3642.754883 131.070999 1076.473999 133.085999 45.780998 175.130005 272.368988 217.804993 12.728 222.061005 84.838997 223.798004 16.889999 225.050003 169.860992 280.440002 1.737 303.195007 128.235001 329.391998 1.019 341.528015 2.815 360.733002 1.012 400.34201 1.564 409.010986 1.144 420.135986 0.15 428.622009 0.158 451.459015 1.585 509.473999 0.174 END IONS BEGIN IONS SCANS=6952 PEPMASS=674.409 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1020.567993 71.085999 1071.432007 73.037003 1741.220947 87.043999 419.187988 89.059998 6966.937988 133.085999 2774.004883 157.091003 441.113007 177.112 495.916992 218.115997 3.742 220.617996 75.971001 222.067001 4.813 222.858994 15.511 225.136002 120.043999 303.207001 50.571999 314.179993 2.159 346.339996 2.669 362.940002 1.803 370.765015 3.373 383.315002 2.901 402.588989 2.223 423.15799 0.729 432.083008 0.78 446.359985 0.863 496.803986 1.936 END IONS BEGIN IONS SCANS=6953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6954 PEPMASS=677.888 CHARGE=2 COLLISION_ENERGY=0.0 132.102005 163.080994 142.235001 21.646 143.117996 129.386993 189.123001 160.613998 200.139008 390.768005 218.419006 108.948997 218.987 122.454002 228.132996 198.798996 303.203003 120.697998 497.316986 27.516001 709.388 103.690002 811.95697 24.261 910.458008 29.183001 926.502014 99.190002 936.484985 35.611 954.494995 133.598999 1009.528992 39.334 END IONS BEGIN IONS SCANS=6955 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6956 PEPMASS=678.50702 CHARGE=1 COLLISION_ENERGY=0.0 57.07 527.491028 69.070999 467.552002 71.085999 442.890991 81.07 507.937012 83.085999 454.600006 95.085999 650.250977 155.009995 201.959 156.401001 32.283001 159.177002 28.400999 167.248993 26.875999 219.496994 86.189003 223.903 41.921001 225.065994 151.438004 225.487 49.902 272.528015 41.056 278.243011 31.565001 360.306 23.518 429.963013 33.932999 END IONS BEGIN IONS SCANS=6957 PEPMASS=680.29797 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 133.272003 73.030998 92.309998 87.043999 913.155029 89.059998 4981.830078 103.040001 749.434998 133.085999 2065.360107 147.065002 64.528999 177.112 272.960999 217.990997 65.428001 218.850006 44.539001 221.154007 25.406 223.037994 34.395 225.052002 41.956001 303.186005 79.389999 325.772003 7.978 329.881012 1.872 331.264008 9.24 343.007996 2.096 END IONS BEGIN IONS SCANS=6958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6959 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6960 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6961 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6962 PEPMASS=681.203 CHARGE=1 COLLISION_ENERGY=0.0 52.502998 42.396 53.604 76.122002 55.151001 57.139999 70.066002 1022.13501 86.097 419.585999 112.086998 285.914001 120.081001 63.903999 136.074997 606.927979 140.082001 61.494999 183.128006 454.300995 212.102997 73.842003 219.080994 230.884995 225.054001 115.403 227.113007 232.302994 255.108994 242.628006 303.196991 150.899002 364.174988 23.378 385.102997 26.150999 400.075012 21.997 403.109985 71.054001 407.723999 31.007999 422.135986 23.665001 448.056 10.478 547.408997 16.09 550.226013 33.304001 END IONS BEGIN IONS SCANS=6963 PEPMASS=680.47998 CHARGE=1 COLLISION_ENERGY=0.0 51.096001 34.126999 55.334 92.029999 57.07 206.315002 58.330002 28.752001 105.43 25.891001 109.082001 31.667999 158.591995 15.647 177.975998 26.535999 188.313004 22.59 223.703003 116.135002 225.057999 27.284 235.720001 26.848 249.718002 27.346001 298.753998 16.819 303.194 157.565002 327.076996 312.580994 350.622009 14.528 370.71701 20.709999 383.140991 571.546997 407.048004 18.106001 408.195007 13.398 439.20401 886.877014 495.265991 1347.104004 546.27301 18.493999 551.325989 631.492981 END IONS BEGIN IONS SCANS=6964 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6966 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6967 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6968 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6969 PEPMASS=685.435 CHARGE=1 COLLISION_ENERGY=0.0 52.812 111.426003 53.894001 72.920998 58.575001 124.942001 76.158997 1435.157959 84.028999 137.391998 116.168999 65.683998 139.192993 57.404999 171.350998 54.778999 216.085999 28.496 217.843994 238.138 300.011993 72.334999 302.60199 34.076 303.19101 705.278992 316.529999 29.392 359.484009 72.086998 373.057007 72.637001 403.253998 85.387001 422.757996 33.722 489.402008 57.588001 END IONS BEGIN IONS SCANS=6970 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6972 PEPMASS=686.46802 CHARGE=1 COLLISION_ENERGY=0.0 50.109001 14.084 50.355999 9.464 51.464001 10.928 54.282001 13.444 59.049999 2102.825928 103.075996 277.096985 115.075996 80.643997 117.091003 104.947998 131.070007 1172.857056 218.427994 37.852001 221.854996 11.55 225.078003 54.768002 227.682999 6.895 228.886993 6.732 247.132996 7.321 END IONS BEGIN IONS SCANS=6973 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6974 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6975 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6976 PEPMASS=688.48401 CHARGE=1 COLLISION_ENERGY=0.0 51.207001 15.078 51.562 11.562 57.034 78.405998 59.049999 5018.040039 85.065002 38.389 103.075996 738.080994 115.075996 20.200001 117.091003 319.234985 131.070007 3430.333008 175.132996 52.069 189.113007 24.457001 219.964996 20.429001 220.953995 28.414 225.082993 32.686001 294.903015 4.481 303.187012 0.765 317.14801 2.681 320.096985 0.626 437.384003 0.574 440.820007 1.557 455.059998 2.711 465.036011 2.672 488.173004 1.482 END IONS BEGIN IONS SCANS=6977 PEPMASS=688.49902 CHARGE=1 COLLISION_ENERGY=0.0 53.080002 30.091 57.070999 95.263 67.055 23.094 83.085999 181.136002 89.059998 186.774994 97.100998 412.179993 125.096001 596.583984 189.112 522.44397 218.011002 86.904999 219.619003 89.632004 222.362 27.341999 227.128006 781.494995 270.152008 36.026001 301.667999 15.675 303.190002 74.575996 331.19101 14.625 337.53299 19.264 345.444 15.253 397.221008 265.231995 415.230011 140.744003 467.001007 16.563999 483.367004 140.057999 485.277008 18.349001 END IONS BEGIN IONS SCANS=6978 PEPMASS=688.52002 CHARGE=1 COLLISION_ENERGY=0.0 57.07 97.711998 71.085999 47.692001 73.065002 135.559006 87.043999 195.610001 89.059998 3036.666016 107.125 101.060997 133.085999 1351.572998 161.600998 17.898001 166.384003 19.320999 177.112 288.451996 218.440994 275.256989 220.143005 22.487 225.108002 84.470001 241.005005 14.323 256.627014 13.054 303.184998 15.961 325.130005 6.144 354.56601 6.696 404.247986 10.388 488.910004 6.24 END IONS BEGIN IONS SCANS=6979 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6980 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6983 PEPMASS=691.362 CHARGE=1 COLLISION_ENERGY=0.0 53.695 16.759001 60.044998 235.863007 72.081001 65.296997 74.060997 73.577003 86.097 383.325012 87.056 74.619003 157.061005 134.766998 171.076004 62.652 185.056 138.936996 187.143997 145.979996 202.082001 782.710999 238.128006 83.714996 255.108002 18.627001 273.118988 299.278015 285.11499 13.431 325.11499 11.653 342.143005 44.339001 408.152008 86.683998 425.177002 115.688004 END IONS BEGIN IONS SCANS=6984 PEPMASS=692.901 CHARGE=2 COLLISION_ENERGY=0.0 120.081001 155.464005 121.700996 31.268 125.725998 34.873001 169.132996 737.322021 183.076996 236.990997 197.128998 622.978027 200.102997 262.320007 225.098999 211.977997 253.584 19.5 459.606995 19.127001 491.57901 38.098 492.579987 37.450001 557.377014 165.253006 591.440002 45.382 757.713989 26.382 860.69397 48.049 876.484985 182.455002 END IONS BEGIN IONS SCANS=6985 PEPMASS=693.45398 CHARGE=1 COLLISION_ENERGY=0.0 55.451 47.063 57.422001 50.983002 64.710999 46.214001 71.172997 47.896 91.255997 48.773998 125.096001 285.085999 144.501999 35.639 161.419006 37.931 211.095001 416.246002 218.113007 284.324005 219.526001 483.110992 220.080994 39.626999 228.044006 41.955002 239.442001 56.993999 303.203003 298.252014 414.358002 34.981998 437.213989 181.906998 461.511993 48.162998 505.346985 118.040001 END IONS BEGIN IONS SCANS=6986 PEPMASS=693.76501 CHARGE=2 COLLISION_ENERGY=0.0 97.065002 164.914993 103.801003 49.502998 115.075996 1019.338989 115.841003 36.104 117.091003 553.336975 128.283005 50.151001 175.132996 340.894989 179.835999 31.225 195.223007 32.443001 211.093994 38.637001 225.080002 243.419998 253.934998 37.898998 345.334015 59.383999 390.154999 43.500999 505.350006 240.626007 END IONS BEGIN IONS SCANS=6987 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6988 PEPMASS=694.23999 CHARGE=1 COLLISION_ENERGY=0.0 62.548 18.52 64.581001 14.591 97.237 12.605 113.750999 13.382 127.204002 12.4 139.434998 13.259 178.072998 116.061996 194.067001 50.834999 219.682999 41.958 220.082993 511.037994 225.089005 25.875 238.093994 1051.63501 303.194 17.580999 331.954987 20.726999 371.071014 19.818001 398.928009 18.143999 END IONS BEGIN IONS SCANS=6989 PEPMASS=694.73999 CHARGE=1 COLLISION_ENERGY=0.0 50.498001 23.052 55.557999 17.893 70.066002 18.358999 72.081001 252.487 86.097 847.588989 120.081001 854.750977 133.061005 225.625 173.126999 331.490997 187.108002 176.283997 201.123993 178.858002 207.113007 817.237976 225.070999 128.733994 235.108002 346.308014 291.649994 15.564 303.179993 21.636 311.010986 11.17 348.192993 50.925999 370.56601 12.814 371.873993 14.061 417.678986 14.669 423.300995 15.124 431.549988 13.418 END IONS BEGIN IONS SCANS=6990 PEPMASS=696.263 CHARGE=1 COLLISION_ENERGY=0.0 57.861 3.905 61.807999 3.445 70.066002 518.14801 86.097 71.988998 116.070999 143.363998 129.011993 13.719 138.128006 148.738998 141.011002 16.344999 181.042999 23.742001 198.070007 84.530998 231.057999 29.993 232.042999 72.611 243.059006 89.773003 271.053009 62.0 297.770996 3.332 301.20401 3.521 342.036011 62.097 360.048004 280.403992 371.062988 468.47699 372.050995 3.777 399.058014 281.681 440.119995 148.781006 441.339996 3.293 468.11499 211.445007 553.205017 174.001007 END IONS BEGIN IONS SCANS=6991 PEPMASS=696.43701 CHARGE=1 COLLISION_ENERGY=0.0 73.028999 111.567001 87.044998 458.273987 89.059998 2865.025879 107.070999 67.716003 131.070007 85.302002 133.085999 1152.103027 175.095993 34.509998 177.112 200.983994 219.438995 1.739 219.854004 1.324 221.138 11.855 225.052994 1.803 235.257996 1.02 287.127991 0.429 303.20401 1.774 312.462006 0.497 378.459991 1.103 486.269012 0.437 END IONS BEGIN IONS SCANS=6992 PEPMASS=697.50897 CHARGE=1 COLLISION_ENERGY=0.0 51.882999 25.966999 54.459 15.952 57.034 1024.493042 59.049999 325.536011 99.081001 81.258003 115.075996 109.398003 117.091003 52.582001 157.121994 136.414001 180.507996 17.886 195.908997 20.257 223.272995 34.68 225.044006 38.448002 228.188995 28.962 263.696014 23.819 368.255005 26.038 END IONS BEGIN IONS SCANS=6993 PEPMASS=699.44 CHARGE=1 COLLISION_ENERGY=0.0 51.601002 16.923 70.066002 61.625999 71.433998 17.415001 71.823997 13.661 72.081001 494.536987 77.716003 15.124 129.065994 15.349 135.438995 16.039 143.117996 164.529007 155.082001 15.799 171.113007 306.238007 197.128006 58.890999 200.102997 197.343994 228.134003 352.365997 254.149994 36.91 271.167999 260.609009 299.17099 333.013 313.498993 16.365 342.213013 53.948002 353.21701 65.936996 370.208008 195.731003 398.242004 66.169998 END IONS BEGIN IONS SCANS=6994 PEPMASS=700.24701 CHARGE=1 COLLISION_ENERGY=0.0 56.587002 3.574 57.764 18.863001 62.643002 2.644 70.066002 612.429993 111.986 52.285 129.996002 121.108002 142.050003 23.018999 160.059998 75.342003 167.016006 28.791 213.048004 117.267998 219.255997 14.086 231.059006 1455.240967 240.104996 38.898998 259.053009 25.291 300.106995 231.014008 303.169006 16.490999 328.110992 139.847 352.609985 2.395 356.114014 2.815 END IONS BEGIN IONS SCANS=6995 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6998 PEPMASS=701.34802 CHARGE=2 COLLISION_ENERGY=0.0 97.728996 25.287001 102.056 14.214 133.061005 148.205994 136.076004 88.866997 141.102005 105.839996 155.082001 190.608002 213.087006 209.557007 215.138 60.981998 230.113998 1164.357056 243.134003 71.667999 284.123993 275.944 301.149994 145.899994 303.196014 70.583 334.177002 11.279 350.131989 13.645 375.731995 13.647 395.160004 11.923 435.348999 13.737 441.35199 14.169 447.188995 53.976002 490.213013 14.918 533.283997 15.845 589.294983 16.1 602.080994 12.012 END IONS BEGIN IONS SCANS=6999 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7000 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7001 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7002 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7003 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7004 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7005 PEPMASS=702.21301 CHARGE=1 COLLISION_ENERGY=0.0 53.011002 14.68 56.187 8.412 73.046997 342.825012 89.059998 274.002991 91.057999 1095.677979 114.073997 36.210999 131.007004 11.788 133.085999 27.834 167.054993 247.167999 218.326004 34.330002 221.927002 34.376999 223.063995 265.42099 223.235992 13.468 225.048996 379.730988 283.031006 25.319 285.009003 575.106018 299.061005 604.768005 355.070007 538.554993 359.027008 335.851013 414.645996 10.574 END IONS BEGIN IONS SCANS=7006 PEPMASS=703.755 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 324.177002 71.085999 255.936005 73.065002 141.688995 85.101997 156.397995 87.043999 266.248993 89.059998 4244.731934 131.070007 59.862999 133.085999 1839.329956 177.112 410.230011 218.393997 14.218 220.628998 21.323 222.867996 33.283001 229.216995 9.792 303.187012 40.234001 304.085999 10.563 307.108002 2.61 512.208008 2.417 END IONS BEGIN IONS SCANS=7007 PEPMASS=702.862 CHARGE=3 COLLISION_ENERGY=0.0 145.026993 30.829 145.376999 18.666 151.395004 23.733999 158.964005 934.484009 196.820999 22.221001 225.067001 177.546005 226.951004 2192.052979 260.529999 21.416 289.575012 16.860001 294.938995 20.073999 362.925995 245.451004 381.290985 61.528999 571.414978 18.068001 643.617004 25.219 736.057007 17.889 981.577026 25.511999 1030.077026 26.254999 1030.331055 27.111 END IONS BEGIN IONS SCANS=7008 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7009 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7010 PEPMASS=706.34003 CHARGE=1 COLLISION_ENERGY=0.0 51.993999 18.172001 55.313999 16.635 55.853001 15.333 58.923 18.983999 70.066002 1026.009033 79.304001 18.233999 115.086998 22.257999 120.081001 231.166 127.086998 284.109985 155.080994 420.631989 187.070999 78.690002 217.134003 281.170013 219.134003 22.545 225.091995 116.766998 245.128006 113.859001 302.148987 66.634003 326.35199 20.226 332.080994 18.070999 346.175995 16.309999 375.201996 10.697 385.187012 26.964001 403.197998 15.676 439.950012 18.797001 END IONS BEGIN IONS SCANS=7011 PEPMASS=707.32001 CHARGE=1 COLLISION_ENERGY=0.0 65.028 32.766998 74.059998 39.608002 76.963997 32.563999 84.316002 87.867996 86.097 36.896 88.039001 83.958 145.059998 32.636002 152.876007 34.290001 159.076996 178.121994 171.076996 155.975006 185.056 500.76001 189.110001 400.710999 219.209 108.074997 242.076996 491.377014 260.088013 221.886002 272.259003 33.657001 331.123993 124.406998 381.520996 26.853001 459.540009 24.518 466.733002 29.037001 END IONS BEGIN IONS SCANS=7012 PEPMASS=710.12598 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 51.217999 70.066002 135.742004 73.038002 68.865997 87.043999 347.303009 89.059998 1241.490967 103.039001 924.768982 131.070999 51.379002 133.085999 510.575012 145.085999 79.167999 162.315002 26.148001 221.089996 37.880001 225.057999 54.205002 226.882996 25.164 236.054993 18.584 258.615997 12.901 303.195007 60.395 304.686005 12.659 340.825989 13.733 501.075989 26.944 END IONS BEGIN IONS SCANS=7013 PEPMASS=708.51099 CHARGE=1 COLLISION_ENERGY=0.0 52.844002 22.190001 54.852001 10.145 55.028999 11.591 56.361 38.077999 57.070999 500.473999 61.25 21.681999 113.693001 23.073999 121.917 4.473 130.501999 4.442 139.425995 4.181 158.964005 3.985 207.567993 4.007 218.335999 141.132004 220.647995 18.289 222.809006 19.729 225.093002 79.889 290.304993 5.184 296.597992 5.169 303.195007 41.105999 315.971985 5.341 327.076996 732.028992 379.57901 3.181 383.140015 1322.578979 436.31601 3.095 439.203003 1991.107056 441.209991 4.453 452.626007 4.897 495.265991 3230.360107 501.54599 5.276 522.491028 5.861 523.395996 5.488 545.70697 5.15 551.328003 1585.968018 591.346985 4.462 606.244995 4.379 END IONS BEGIN IONS SCANS=7014 PEPMASS=708.87 CHARGE=2 COLLISION_ENERGY=0.0 106.380997 54.210999 107.149002 55.819 108.158997 50.060001 164.520004 32.832001 184.072006 355.544006 195.039993 58.032001 212.087006 417.431 225.056 142.630997 229.093002 685.088989 240.901001 35.653 296.674988 34.382 312.471008 31.795 342.178986 108.377998 400.893005 36.952 422.238007 39.431 431.987 35.075001 432.735992 275.904999 435.19101 40.674999 468.85199 42.245998 751.22998 46.235001 830.112 50.831001 847.452026 44.757999 864.465027 143.363007 891.255005 47.721001 956.518005 62.606998 END IONS BEGIN IONS SCANS=7015 PEPMASS=709.89301 CHARGE=2 COLLISION_ENERGY=0.0 102.258003 25.157 108.677002 18.117001 115.086998 32.902 120.081001 77.382004 168.436996 27.025999 169.132996 827.15802 197.128006 394.983002 221.263 73.759003 225.039001 41.576 254.113998 91.824997 268.164001 114.011002 287.149994 25.945 303.19101 137.641998 349.897003 18.889999 358.187012 21.701 373.199005 32.993999 384.046997 20.884001 413.432007 17.031 488.764008 22.156 529.075989 21.035 622.856995 32.854 736.408997 338.666992 849.492004 154.350006 878.447998 28.223 977.549011 241.964005 1031.89502 37.743999 END IONS BEGIN IONS SCANS=7016 PEPMASS=714.59698 CHARGE=1 COLLISION_ENERGY=0.0 50.409 29.860001 55.132 18.417 57.034 3171.016113 59.049999 1644.774048 81.07 94.287003 99.081001 469.549988 115.074997 315.615997 117.091003 234.994003 144.970993 12.507 157.121994 596.284973 220.287994 27.334999 221.729004 47.595001 222.787003 17.108 225.108002 82.139 225.298004 14.291 298.395996 11.819 303.212006 1.479 344.570007 12.413 359.161011 13.81 397.265991 16.136 413.243011 13.01 469.895996 1.257 488.104004 12.972 END IONS BEGIN IONS SCANS=7017 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7018 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7019 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7020 PEPMASS=718.46198 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 400.977997 71.085999 441.733002 73.039001 638.39502 87.044998 438.11499 89.059998 4388.411133 133.085999 1807.47998 157.091003 94.913002 177.112 358.261993 220.018997 69.113998 220.647003 8.893 220.895004 7.753 221.546005 8.139 225.162003 4.805 286.558014 4.331 290.756012 5.505 303.192993 49.999001 309.52301 3.715 323.445007 4.178 345.341003 4.307 374.717987 3.77 387.084991 2.702 399.826996 4.58 416.091003 3.709 443.98999 3.579 480.097992 2.882 543.301025 4.382 590.127014 3.351 603.559021 0.193 END IONS BEGIN IONS SCANS=7021 PEPMASS=721.50598 CHARGE=1 COLLISION_ENERGY=0.0 52.103001 15.108 53.009998 17.33 53.348 14.664 58.066002 13.985 59.061001 3475.283936 61.209999 17.315001 122.830002 15.406 205.358002 10.144 217.854004 68.568001 218.643005 49.601002 225.054001 70.647003 233.539993 9.918 303.187012 52.904999 334.707001 8.087 357.170013 8.931 371.048004 11.819 375.109985 11.251 383.604004 11.298 END IONS BEGIN IONS SCANS=7022 PEPMASS=722.87201 CHARGE=3 COLLISION_ENERGY=0.0 102.055 186.970993 116.070999 22.495001 120.081001 184.384003 129.102005 180.016998 132.102005 181.417999 183.149002 251.938995 197.128006 46.528999 211.143997 197.339996 215.139008 233.350006 243.134003 157.197998 245.184998 219.888 276.17099 30.959999 277.118011 72.023003 303.191986 17.158001 326.17099 111.583 344.144012 9.903 348.587006 10.323 387.203003 38.157001 400.195007 40.396 406.160004 49.775002 423.204987 75.749001 439.255005 5.571 453.269989 6.65 505.226013 5.82 516.247009 20.896999 534.254028 35.819 539.927979 8.503 548.939026 8.649 605.328979 33.928001 614.317993 12.248 633.322021 119.783997 642.317993 35.168999 643.322021 9.966 659.802979 12.591 748.349976 312.462006 749.344971 24.65 755.405029 17.896 816.411011 5.504 837.663025 11.441 845.400024 54.151001 930.471008 2.993 940.468994 3.68 958.276978 3.516 958.486023 525.442993 959.487 51.138 983.507019 11.654 1070.229004 4.991 1071.564941 141.787994 1072.571045 3.809 1098.535034 22.261999 END IONS BEGIN IONS SCANS=7023 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7024 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7025 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7026 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7027 PEPMASS=724.46802 CHARGE=1 COLLISION_ENERGY=0.0 50.436001 23.628 52.096001 15.34 53.408001 15.963 70.066002 79.161003 87.043999 387.134003 89.059998 2650.396973 110.579002 11.103 133.085999 1150.880005 148.582993 10.361 158.401993 10.197 177.112 161.701004 210.056 12.834 216.016998 8.865 219.550003 200.410995 225.070007 50.962002 235.123001 7.683 303.195007 65.922997 361.080994 10.44 425.178009 11.142 END IONS BEGIN IONS SCANS=7028 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7029 PEPMASS=726.24402 CHARGE=1 COLLISION_ENERGY=0.0 54.526001 23.065001 60.990002 17.08 66.039001 29.951 86.097 151.970993 92.016998 101.507004 96.130997 53.544998 132.102005 184.815994 177.033005 148.763 185.037994 103.768997 199.070999 165.143005 225.070999 93.422997 231.042999 1241.661987 235.020996 213.720993 265.032013 26.893999 288.065002 17.356001 290.114014 79.007004 335.657013 17.059 341.453003 17.002001 390.341003 39.462002 409.079987 22.698999 411.860992 19.327 468.15799 34.18 570.995972 17.212 END IONS BEGIN IONS SCANS=7030 PEPMASS=726.95001 CHARGE=3 COLLISION_ENERGY=0.0 155.647995 63.994999 204.615005 47.943001 225.121994 88.593002 225.621994 78.035004 236.054993 52.876999 251.102997 422.628998 271.226013 53.27 279.097992 200.746994 323.13501 59.898998 362.20401 67.014 479.339996 64.582001 518.421021 54.383999 818.265015 527.531006 819.291992 81.376999 END IONS BEGIN IONS SCANS=7031 PEPMASS=729.49799 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 1100.584961 63.012001 16.941999 98.768997 17.511 103.075996 118.898003 103.512001 19.330999 121.331001 17.23 131.070007 456.487 160.139008 16.808001 164.531006 18.333 203.604996 18.944 207.934998 19.472 225.065002 80.761002 328.618988 17.402 398.664001 24.823 434.920013 24.548 END IONS BEGIN IONS SCANS=7032 PEPMASS=731.27399 CHARGE=1 COLLISION_ENERGY=0.0 53.305 19.112 53.604 13.681 71.060997 32.445999 81.884003 28.653 118.031998 73.125 120.081001 637.536987 147.059006 496.43399 149.074997 179.352997 177.033005 137.425995 181.046005 123.050003 219.557999 204.337997 225.136993 57.543999 231.042999 214.899994 259.109009 71.861 303.19101 120.700996 325.100006 337.07901 354.631989 14.014 367.464996 14.422 379.114014 16.531 424.721008 16.337999 446.152008 16.768999 END IONS BEGIN IONS SCANS=7033 PEPMASS=732.53998 CHARGE=1 COLLISION_ENERGY=0.0 51.144001 33.556999 51.73 38.848999 57.034 451.227997 59.049999 8677.429688 115.075996 116.169998 117.072998 2950.74707 146.908997 17.186001 175.132996 152.136002 219.322006 13.753 220.026993 15.135 220.421997 261.397003 220.662003 22.367001 221.046005 50.435001 307.220001 3.458 320.213013 2.838 324.450989 3.689 337.457001 3.22 348.552002 2.864 398.592987 3.655 414.598999 2.142 436.446014 2.831 468.971008 0.514 475.279999 2.901 515.945984 2.643 518.513 0.545 542.249023 4.249 END IONS BEGIN IONS SCANS=7034 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7035 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7036 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7037 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7038 PEPMASS=736.54199 CHARGE=1 COLLISION_ENERGY=0.0 54.432999 26.086 55.587002 16.985001 57.070999 269.536987 58.528999 11.541 74.096001 3778.966064 75.860001 40.625999 142.712006 13.237 160.442001 11.255 161.832993 11.203 162.158997 10.469 218.001999 11.05 220.557007 31.319 224.192001 12.503 225.065994 155.352997 231.320999 13.384 251.550003 12.987 303.196014 36.033001 339.792999 10.48 355.270996 11.795 369.213989 13.531 383.139008 49.036999 439.203003 128.781998 440.278992 12.333 468.227997 11.878 495.261993 85.75 END IONS BEGIN IONS SCANS=7039 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7040 PEPMASS=740.32397 CHARGE=1 COLLISION_ENERGY=0.0 54.810001 20.486 58.155998 13.271 66.132004 12.861 70.066002 990.710022 109.024002 25.041 120.081001 505.834015 157.097 191.503998 167.080994 280.979004 185.091995 207.871002 207.113007 124.691002 218.009003 83.022003 223.108002 78.252998 225.057999 35.942001 284.125 11.262 303.200989 25.167999 304.605988 11.657 314.148987 97.490997 328.931 11.267 370.174988 18.156 392.769989 12.743 393.744995 11.996 394.272003 12.295 428.196014 13.707 500.216003 17.406 552.143982 16.849001 END IONS BEGIN IONS SCANS=7041 PEPMASS=740.46399 CHARGE=1 COLLISION_ENERGY=0.0 58.973 12.361 73.051003 99.394997 87.043999 499.493011 89.059998 2806.539062 107.070999 77.013 131.070007 90.744003 133.085999 1099.260986 175.097 38.181999 177.112 198.589996 219.677002 34.23 220.278 6.309 221.136002 9.269 277.100006 2.874 277.364014 1.926 303.191986 12.149 310.553009 1.356 395.359009 1.373 END IONS BEGIN IONS SCANS=7042 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7043 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7044 PEPMASS=743.39398 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 36.695999 71.773003 8.343 72.081001 111.578003 86.097 799.679993 89.059998 80.703003 129.102005 69.913002 133.085999 12.713 143.117996 91.777 193.082993 48.469002 197.128998 13.381 219.470001 137.487 225.123001 64.346001 244.126999 14.293 289.872986 8.538 303.191986 26.254 367.234009 165.481995 375.434998 9.975 381.776001 8.747 395.229004 120.149002 424.255005 38.722 452.251007 70.429001 END IONS BEGIN IONS SCANS=7045 PEPMASS=744.51001 CHARGE=1 COLLISION_ENERGY=0.0 55.686001 15.146 56.41 14.029 58.737999 13.826 59.049999 2126.028076 103.075996 303.980988 115.075996 38.584999 117.091003 68.258003 131.070007 1169.952026 183.919006 12.826 220.552002 32.062 221.063995 41.886002 225.098999 16.059 226.102005 11.065 272.799988 11.572 456.497009 11.095 END IONS BEGIN IONS SCANS=7046 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7047 PEPMASS=746.526 CHARGE=1 COLLISION_ENERGY=0.0 57.034 69.031998 59.049999 4080.655029 85.065002 13.559 103.072998 565.848999 115.074997 8.565 117.091003 302.182007 131.070007 2633.471924 175.132004 42.714001 189.113007 47.390999 220.363007 65.237999 220.535995 7.37 221.041 17.771999 225.335999 34.424 271.160004 5.468 284.998993 5.399 303.201996 2.825 308.994995 5.507 333.135986 1.638 336.998993 5.09 401.391998 1.285 459.246002 5.108 476.713989 1.042 484.519989 5.508 579.786987 1.053 END IONS BEGIN IONS SCANS=7048 PEPMASS=747.96899 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 229.369003 71.085999 164.662003 73.065002 69.044998 85.101997 156.406006 87.044998 405.480011 89.059998 3784.539062 133.085999 1574.006958 177.112 299.277008 183.470993 8.006 185.190002 14.401 220.871994 12.807 225.067001 47.966999 243.942993 8.989 265.595001 7.739 289.744995 7.886 303.196991 38.096001 332.812988 9.451 336.705994 5.369 END IONS BEGIN IONS SCANS=7049 PEPMASS=747.30402 CHARGE=1 COLLISION_ENERGY=0.0 57.875999 17.035999 64.885002 18.247 65.671997 19.514999 73.025002 19.84 77.052002 19.667 78.365997 19.176001 140.203995 13.239 140.641006 18.232 156.125 18.6 168.917007 18.458 195.063004 268.420013 207.716003 18.493999 213.072998 427.963989 221.421997 148.893997 275.782013 18.805 281.100006 394.632996 299.109985 363.143005 385.145996 1103.979004 END IONS BEGIN IONS SCANS=7050 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7051 PEPMASS=752.56201 CHARGE=2 COLLISION_ENERGY=0.0 108.085999 129.147003 115.074997 307.951996 117.091003 504.457001 132.171997 35.419998 157.123001 157.490005 175.132996 280.122986 218.003006 177.276993 218.792007 158.360992 233.175003 116.528999 298.080994 41.166 303.186005 59.164001 419.049988 32.914001 END IONS BEGIN IONS SCANS=7052 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7053 PEPMASS=753.37299 CHARGE=2 COLLISION_ENERGY=0.0 120.081001 858.575012 121.084 18.513 130.050003 375.233002 147.076004 240.307999 187.070999 207.440002 200.102005 72.967003 204.098007 261.421997 212.102997 402.740997 225.085999 76.531998 271.139008 62.092999 301.113007 12.641 314.151001 44.563 344.118988 16.841999 359.171997 183.897995 369.173004 6.593 400.196991 7.839 401.179993 10.915 434.776001 17.688 700.294983 12.556 1008.333008 21.379999 END IONS BEGIN IONS SCANS=7054 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7055 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7056 PEPMASS=755.55103 CHARGE=1 COLLISION_ENERGY=0.0 56.462002 25.687 57.034 924.924988 59.049999 332.161011 81.07 30.408001 99.081001 44.313 115.075996 125.679001 117.091003 22.093 157.123001 107.077003 163.350006 19.393999 173.115997 23.271 225.084 90.536003 286.376007 20.030001 309.015015 24.93 324.966003 17.892 356.122009 17.98 379.729004 28.025999 508.097992 30.511 END IONS BEGIN IONS SCANS=7057 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7058 PEPMASS=758.41901 CHARGE=2 COLLISION_ENERGY=0.0 120.081001 148.330994 129.102997 219.298996 132.102005 138.227997 133.606003 33.993 215.139008 77.0 219.440002 107.626999 220.151001 165.201996 243.132996 46.285999 245.184998 121.295998 249.123001 110.196999 277.115997 37.405998 303.200989 133.427002 311.058014 36.063999 333.084991 30.877001 583.291016 39.992001 624.172974 35.591 819.372009 50.368 847.257996 31.013 931.585022 40.115002 1029.516968 201.975998 1162.082031 41.708 END IONS BEGIN IONS SCANS=7059 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7060 PEPMASS=760.22699 CHARGE=1 COLLISION_ENERGY=0.0 55.618 24.735001 56.792 19.122999 60.202 16.784 61.185001 14.121 68.741997 22.489 120.081001 1404.775024 130.050003 383.096008 131.046005 54.765999 177.033005 621.476013 199.070999 182.061996 231.042999 1213.359985 235.020996 374.729004 259.106995 176.783005 265.031006 145.035995 288.063995 34.464001 303.194 116.302002 346.140991 11.199 355.072998 446.690002 378.656006 13.82 395.812012 12.725 425.477997 11.954 484.118988 12.565 530.606018 8.213 535.184998 9.352 556.161011 9.835 END IONS BEGIN IONS SCANS=7061 PEPMASS=762.737 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 409.122009 71.085999 509.514008 73.039001 567.039001 87.043999 283.321014 89.059998 2425.413086 133.085999 852.010986 157.085999 61.654999 177.110992 149.061005 219.212006 42.462002 220.151993 99.564003 225.147995 18.014999 243.253998 14.657 303.199005 103.514 333.067993 8.574 340.303986 15.878 344.687012 7.605 373.522003 6.931 425.174988 12.829 433.562012 16.594 489.299011 13.366 495.796997 15.346 513.174988 8.559 END IONS BEGIN IONS SCANS=7062 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7063 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7064 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7065 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7066 PEPMASS=763.87799 CHARGE=2 COLLISION_ENERGY=0.0 112.086998 13.113 116.070999 6.869 120.081001 265.973999 128.649994 10.261 169.098007 16.233999 186.091003 47.342999 189.087997 22.906 217.082001 75.734001 219.031006 60.868 231.113007 136.5 249.123001 379.167999 259.109009 60.917 274.102997 44.951 277.117004 165.938995 305.161987 27.511 322.187012 34.237 358.177002 6.994 415.203003 7.525 445.209015 10.954 450.247986 44.68 531.598999 12.041 563.330017 66.514 611.203979 6.258 662.390015 19.587999 820.307007 11.462 878.481995 7.598 935.491028 117.075996 936.500977 9.444 1004.508972 8.086 1064.531982 54.43 1151.571045 163.082993 END IONS BEGIN IONS SCANS=7067 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7068 PEPMASS=764.33099 CHARGE=1 COLLISION_ENERGY=0.0 60.044998 81.650002 74.059998 35.488998 84.044998 96.032997 86.097 294.442993 102.055 211.934998 115.050003 52.228001 157.061005 206.626007 175.070999 165.485001 187.143997 159.841003 203.065994 454.257996 213.087006 221.587997 243.134003 106.334 271.130005 5.517 303.186005 6.574 328.114014 79.946999 332.108002 139.554993 346.123993 9.876 369.140015 10.145 397.13501 51.928001 400.174011 27.561001 415.145996 296.190002 433.156006 136.274994 500.234985 6.155 END IONS BEGIN IONS SCANS=7069 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7070 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7071 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7072 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7073 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7074 PEPMASS=772.578 CHARGE=1 COLLISION_ENERGY=0.0 56.837002 32.359001 57.034 2017.905029 57.835999 17.105 59.049999 557.463989 81.07 104.433998 99.081001 291.868011 115.075996 239.897003 117.091003 45.244999 157.121994 387.287994 177.072006 19.415001 197.166 20.402 219.641006 12.915 222.229996 28.264 230.259995 20.667999 284.208008 2.902 291.221008 10.701 303.200012 126.75 366.808014 9.47 END IONS BEGIN IONS SCANS=7075 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7076 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7077 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7078 PEPMASS=773.375 CHARGE=2 COLLISION_ENERGY=0.0 106.510002 69.629997 120.081001 186.522003 129.102005 315.737 157.097 55.41 183.149002 120.077003 213.085999 373.31601 218.149002 215.423996 225.074997 183.533997 249.123001 239.647995 266.984985 53.672001 294.182007 52.234001 298.424011 48.173 303.203003 53.616001 377.377991 29.927 399.69101 30.718 427.182007 360.644012 491.229004 29.941 535.0 34.648998 557.333008 40.880001 854.197998 58.644001 989.398987 63.443001 1019.039001 66.394997 1155.95105 61.627998 END IONS BEGIN IONS SCANS=7079 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7080 PEPMASS=776.23199 CHARGE=1 COLLISION_ENERGY=0.0 58.867001 40.066002 59.049999 16.186001 73.046997 212.240005 91.057999 611.659973 113.689003 17.181999 131.723999 14.115 136.75 13.365 163.516006 12.389 167.056 173.973007 223.063995 147.341003 225.046997 219.763 283.029999 9.513 285.006989 343.151001 290.850006 16.983999 299.062012 365.752991 339.39801 15.962 355.070007 333.352997 359.028015 264.649994 367.463989 9.005 371.10199 10.224 373.083008 13.245 END IONS BEGIN IONS SCANS=7081 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7082 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7083 PEPMASS=781.58197 CHARGE=2 COLLISION_ENERGY=0.0 108.084999 63.66 113.744003 36.105 114.165001 64.153 115.074997 533.685974 117.091003 808.786987 175.132996 425.990997 176.179001 63.533001 192.220993 54.959 225.078003 414.273987 233.175003 256.743011 399.299011 43.568001 510.572998 41.736 END IONS BEGIN IONS SCANS=7084 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7085 PEPMASS=784.48999 CHARGE=1 COLLISION_ENERGY=0.0 63.148998 30.618 71.681999 10.437 73.039001 74.204002 87.044998 509.161987 89.059998 2778.153076 131.070007 30.134001 133.085999 1076.895996 175.097 18.341999 177.112 185.042999 218.337997 33.502998 225.102997 56.755001 227.824005 11.415 238.175003 10.739 246.992004 10.2 260.796997 12.506 303.201996 44.692001 END IONS BEGIN IONS SCANS=7086 PEPMASS=790.58099 CHARGE=1 COLLISION_ENERGY=0.0 55.438 17.499001 56.847 12.976 57.034 394.886993 59.049999 7288.347168 99.081001 36.186001 100.749001 21.188999 115.075996 125.577003 117.070999 2635.415039 175.132996 186.235992 219.470001 17.097 220.082001 12.629 221.580994 11.321 223.253006 20.370001 225.078003 31.283001 303.184998 14.151 311.001007 3.533 341.865997 3.981 352.17099 5.201 399.131012 3.897 400.333008 0.928 402.638 4.604 456.798004 5.117 459.985992 3.726 493.164001 1.027 504.696014 0.954 540.814026 2.417 574.651978 4.53 END IONS BEGIN IONS SCANS=7087 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7088 PEPMASS=792.56702 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 188.589996 71.085999 167.289001 73.065002 72.374001 85.101997 209.867004 87.043999 108.467003 89.059998 783.497009 133.085999 242.746994 143.423004 7.413 154.610992 5.824 177.112 57.675999 187.582001 8.283 196.199005 8.805 217.944 46.964001 225.102005 10.699 227.654007 5.663 285.587006 5.921 303.201996 12.792 309.457001 5.225 340.372009 8.348 342.855011 9.144 359.322998 10.822 367.945007 11.289 477.882996 12.303 END IONS BEGIN IONS SCANS=7089 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7090 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7091 PEPMASS=795.90503 CHARGE=2 COLLISION_ENERGY=0.0 122.111 55.278999 129.102005 325.192993 130.050003 366.214996 147.076004 569.489014 219.393005 490.299988 225.063004 74.064003 233.253006 44.008999 234.108002 445.399994 294.178009 41.833 303.195007 162.761002 624.495972 47.646 861.671997 53.051998 879.120972 42.832001 1149.319946 59.946999 END IONS BEGIN IONS SCANS=7092 PEPMASS=802.552 CHARGE=1 COLLISION_ENERGY=0.0 57.034 21.976999 59.049999 973.409973 81.961998 18.028999 103.075996 124.952003 113.205002 14.807 117.091003 48.757999 131.070007 554.909973 169.576004 16.478001 209.339996 16.351 211.063004 14.817 220.563004 53.342999 225.104996 21.479 244.867004 14.182 267.335999 20.875999 END IONS BEGIN IONS SCANS=7093 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7094 PEPMASS=804.56799 CHARGE=1 COLLISION_ENERGY=0.0 56.187 14.252 57.034 48.446999 59.049999 4334.911133 103.075996 552.067993 117.091003 235.582993 123.431 5.97 131.069 2486.580078 175.076004 31.41 189.112 25.639 220.251999 17.569 220.425003 21.245001 220.955002 18.344999 225.063995 24.379999 292.036987 5.342 294.450012 5.996 303.197998 5.543 307.294006 5.426 383.569 1.162 389.735992 7.121 392.238007 1.318 441.343994 2.499 496.694 1.515 513.911987 5.932 543.716003 5.18 END IONS BEGIN IONS SCANS=7095 PEPMASS=806.66602 CHARGE=1 COLLISION_ENERGY=0.0 57.07 228.606995 71.085999 245.089005 73.065002 36.148998 85.101997 68.063004 87.043999 102.972 89.059998 778.771973 133.085999 259.394989 155.179993 5.436 176.695999 24.938999 177.112 21.975 219.246994 6.817 220.660004 129.822998 243.231995 1.941 265.544006 1.342 271.921997 1.17 303.187988 1.32 346.834015 1.364 407.071991 49.500999 END IONS BEGIN IONS SCANS=7096 PEPMASS=806.79602 CHARGE=3 COLLISION_ENERGY=0.0 169.097 366.239014 183.149002 26.794001 222.998993 48.759998 225.059006 17.608999 266.149994 96.456001 325.362 14.459 337.196014 89.896004 355.962006 14.55 365.21701 18.492001 367.414001 14.249 438.941986 16.622 466.768005 23.638 575.838013 24.233 579.323975 94.504997 596.349976 76.060997 724.708984 19.944 729.63501 20.226 764.432983 132.692001 932.521973 150.559998 933.521973 71.399002 954.578979 72.392998 982.567993 20.535999 1041.593018 139.082001 1042.087036 142.492004 1100.602051 79.721001 1122.670044 65.487 1123.661011 61.943001 1126.14502 80.962997 END IONS BEGIN IONS SCANS=7097 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7098 PEPMASS=810.948 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 350.799988 86.097 102.275002 115.086998 42.494999 120.081001 410.554993 157.097 53.084999 167.080994 62.326 185.091995 76.630997 191.117996 81.070999 217.082001 57.269001 219.113007 44.243 219.645996 75.637001 259.181 29.016001 282.108002 28.746 288.132996 27.608 303.192993 30.077999 330.165009 37.402 346.139008 30.407 417.178986 17.733 455.122009 16.181 530.257996 34.761002 554.258972 46.980999 END IONS BEGIN IONS SCANS=7099 PEPMASS=810.60303 CHARGE=2 COLLISION_ENERGY=0.0 115.067001 985.231995 117.091003 905.546997 132.123001 34.778 139.895996 28.9 157.121994 200.203003 175.132996 787.780029 218.005005 153.968002 218.776001 174.266998 222.548004 56.164001 233.175003 143.608994 285.093994 27.764 303.184998 158.246994 389.367004 28.474001 446.178986 42.953999 681.057007 38.895 737.091003 41.014 790.075989 28.851 881.409973 37.497002 950.203979 43.707001 END IONS BEGIN IONS SCANS=7100 PEPMASS=811.20898 CHARGE=2 COLLISION_ENERGY=0.0 119.571999 28.841 120.081001 21.172001 123.639999 28.875999 133.061005 344.100006 185.091995 255.666 200.139008 498.265991 213.087006 662.445984 225.078995 189.212006 230.113007 1996.262939 301.562988 24.844 310.110992 72.624001 324.230988 23.410999 345.139008 103.332001 386.817993 25.118 390.044006 27.554001 466.080994 27.562 480.721008 17.733999 508.667999 23.881001 524.960999 24.625999 637.869019 26.596001 728.83197 15.222 752.320007 25.773001 753.315002 17.562 870.340027 25.524 900.36499 16.886999 910.250977 25.922001 924.155029 32.617001 1046.425049 13.896 END IONS BEGIN IONS SCANS=7101 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7102 PEPMASS=816.38599 CHARGE=2 COLLISION_ENERGY=0.0 120.081001 959.252991 121.084 60.716 142.634995 15.016 185.164993 86.281998 199.072006 63.040001 213.087997 91.821999 216.098007 162.121002 217.082993 84.498001 267.148987 58.129002 276.134003 26.612 282.108002 83.498001 295.144989 13.932 299.13501 55.257999 300.118988 79.638 401.175995 11.937 425.880005 15.218 468.523987 16.535 494.864014 14.492 712.96698 15.624 772.585999 14.193 888.116028 23.711 END IONS BEGIN IONS SCANS=7103 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7104 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7105 PEPMASS=817.41998 CHARGE=2 COLLISION_ENERGY=0.0 120.081001 333.700012 159.076996 200.149002 166.085999 492.528992 187.070999 419.109985 201.121994 86.212997 207.113007 157.764008 253.117996 407.798004 258.109009 93.934998 300.154999 343.523987 302.097992 88.886002 316.657013 18.815001 329.141998 17.757999 371.192993 11.044 373.132996 46.401001 456.467987 10.678 675.166992 11.346 714.328979 11.781 1042.468994 73.274002 END IONS BEGIN IONS SCANS=7106 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7107 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7108 PEPMASS=828.51599 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 25.454 78.177002 23.945999 87.043999 271.084991 89.059998 1622.745972 94.683998 21.171 133.085999 604.567993 177.112 25.450001 218.940002 124.815002 219.983994 48.813 225.108002 28.223 275.536987 13.938 297.240997 13.993 303.192993 37.699001 419.122986 12.863 END IONS BEGIN IONS SCANS=7109 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7110 PEPMASS=830.61902 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 636.117981 81.07 121.271004 99.081001 307.005005 101.096001 80.533997 115.075996 269.945007 117.091003 95.206001 157.121994 451.201996 165.869003 13.67 195.757004 13.63 END IONS BEGIN IONS SCANS=7111 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7112 PEPMASS=839.62402 CHARGE=2 COLLISION_ENERGY=0.0 117.091003 757.401978 144.606995 46.817001 153.449997 40.712002 157.123001 249.369995 159.429993 47.898998 175.132996 572.91803 218.358994 203.110992 220.570007 113.708 225.037994 56.514999 233.175003 286.679993 302.694 51.911999 303.194 154.378998 369.39801 37.466999 371.869995 36.063999 426.506012 41.672001 488.437012 42.460999 509.579987 54.459999 666.143005 45.748001 731.260986 47.539001 754.164001 58.070999 768.437988 55.095001 END IONS BEGIN IONS SCANS=7113 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7114 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7115 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7116 PEPMASS=848.62299 CHARGE=1 COLLISION_ENERGY=0.0 59.047001 4162.25293 61.154999 8.059 79.414001 8.169 99.081001 52.702 115.075996 36.784 117.071999 1434.156982 165.776993 7.509 175.132996 79.337997 176.662994 8.532 218.983994 17.756001 222.645996 7.182 225.033997 12.547 279.20401 2.779 303.184998 18.679001 358.213989 7.088 413.450989 3.474 END IONS BEGIN IONS SCANS=7117 PEPMASS=848.80103 CHARGE=2 COLLISION_ENERGY=0.0 134.487 40.884998 157.059998 34.060001 185.054993 322.477997 202.082993 86.224998 203.065994 316.61499 220.781006 83.630997 225.072998 61.983002 231.061005 412.576996 288.82901 67.487999 289.222992 61.43 317.105011 35.123001 336.845001 67.220001 346.087006 181.541 359.118988 56.250999 432.139008 70.170998 558.164978 46.088001 END IONS BEGIN IONS SCANS=7118 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7119 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7120 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7121 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7122 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7123 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7124 PEPMASS=861.47198 CHARGE=1 COLLISION_ENERGY=0.0 62.540001 22.076 69.033997 22.316 70.066002 928.281006 72.081001 109.970001 86.097 213.315994 102.349998 17.076 143.117996 16.690001 171.113007 268.615997 181.097 364.966003 187.121994 81.698997 199.108002 229.779999 220.246994 62.081001 222.710999 20.143999 268.165985 9.71 288.522003 7.879 294.181 111.617996 330.166992 15.129 351.197998 15.211 427.217987 326.971985 443.039001 9.914 526.288025 43.317001 540.778992 9.946 END IONS BEGIN IONS SCANS=7125 PEPMASS=862.60901 CHARGE=1 COLLISION_ENERGY=0.0 70.543999 24.593 82.335999 20.919001 85.065002 34.290001 103.075996 654.53302 117.091003 332.134003 131.070007 3233.552002 175.132996 26.027 189.112 27.181 218.408997 75.265999 219.738007 289.531006 247.184006 19.318001 253.679001 15.015 271.787994 16.528999 302.324005 14.413 303.18399 63.637001 305.30899 12.396 382.837006 4.733 405.490997 14.039 417.507996 5.018 END IONS BEGIN IONS SCANS=7126 PEPMASS=866.31403 CHARGE=1 COLLISION_ENERGY=0.0 68.125999 24.983 70.066002 580.827026 71.706001 11.653 105.984001 14.485 127.086998 51.077 138.128006 186.434998 155.082001 244.248001 172.108994 44.512001 198.070007 81.637001 225.080994 51.082001 231.057999 69.696999 243.059006 84.443001 271.053986 64.945999 303.18399 12.378 342.035004 3.809 346.023987 12.538 360.04599 161.425995 371.062012 358.522003 399.058014 217.781006 440.118011 116.042 449.933014 13.36 460.123993 13.972 468.11499 155.720993 485.140991 9.409 511.708008 13.819 553.203003 139.578003 581.200012 72.519997 604.179016 6.883 606.513977 15.532 610.223999 6.981 622.184021 12.577 677.228027 10.9 707.276001 14.751 735.268005 13.271 END IONS BEGIN IONS SCANS=7127 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7128 PEPMASS=873.43201 CHARGE=2 COLLISION_ENERGY=0.0 120.081001 25.040001 130.065002 10.86 136.585007 12.162 155.080994 57.5 159.091003 282.151001 212.102997 88.789001 229.153 25.445 230.113007 88.657997 240.098007 124.122002 258.108002 147.598007 270.108002 97.211998 325.151001 18.693001 328.113007 14.645 367.126007 13.411 385.13501 180.182999 426.177002 55.599998 427.162994 18.688999 444.187012 112.519997 470.223999 38.48 498.21701 11.726 514.192017 12.8 525.241028 14.233 532.200989 84.066002 617.286987 119.717003 645.284973 77.672997 683.429993 11.487 729.427979 20.021 1046.906982 12.984 1203.595947 181.763 END IONS BEGIN IONS SCANS=7129 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7130 PEPMASS=873.435 CHARGE=1 COLLISION_ENERGY=0.0 61.636002 10.78 70.064003 881.383972 70.573997 7.531 86.097 72.523003 120.081001 139.014008 129.794006 7.818 155.082001 72.888 172.112 23.565001 188.143005 125.697998 217.134003 38.594002 218.720001 93.007004 229.154007 139.662003 245.128998 26.999001 270.109009 254.248993 285.196991 40.312 303.201996 36.063999 324.050995 5.754 339.130005 49.471001 367.127014 49.187 385.13501 388.852997 389.144989 7.269 417.177002 19.478001 470.222992 56.567001 484.381012 8.809 486.192993 6.631 498.217987 39.071999 514.192017 46.737 532.203003 98.417999 554.965027 5.726 559.541992 5.026 599.286987 16.054001 600.263 3.448 617.291016 141.451996 627.276978 3.833 END IONS BEGIN IONS SCANS=7131 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7132 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7133 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7134 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7135 PEPMASS=888.66101 CHARGE=1 COLLISION_ENERGY=0.0 81.07 181.884995 97.065002 33.276001 99.081001 427.21701 115.075996 354.837006 117.091003 173.169998 153.634995 31.856001 157.121994 525.197998 167.919006 39.984001 221.337997 73.992996 282.769012 41.384998 END IONS BEGIN IONS SCANS=7136 PEPMASS=890.00403 CHARGE=2 COLLISION_ENERGY=0.0 139.636002 55.115002 157.134003 211.873001 183.149002 217.834 185.128998 298.158997 211.143005 249.671005 221.253998 49.539001 225.095001 212.134995 270.108002 44.133999 365.493988 48.884998 383.188995 45.865002 462.346008 42.091999 725.54303 37.487 757.414978 208.735992 942.48999 231.509003 END IONS BEGIN IONS SCANS=7137 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7138 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7139 PEPMASS=902.41101 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 481.786011 86.097 80.834999 112.086998 50.181999 113.070999 14.593 138.128006 147.123993 152.082001 58.778 177.102005 199.690994 195.057999 63.151001 197.102997 50.157001 219.399994 18.806 223.054001 34.512001 254.125 8.526 296.052002 6.235 298.069 15.655 303.195007 6.657 325.078003 140.513 339.213989 19.481001 353.072998 110.727997 370.097992 8.465 394.140015 3.858 422.134003 4.319 470.721985 4.168 491.182007 4.638 492.14801 44.880001 506.161011 13.053 536.208008 19.558001 549.166992 62.223999 606.192017 27.438 633.263977 13.866 647.258972 24.282 658.262024 4.746 675.27301 5.088 681.296021 22.035 744.299988 9.352 760.336975 22.791 772.304016 28.458 788.338013 4.502 857.390991 110.026001 860.383972 13.302 867.382019 5.87 END IONS BEGIN IONS SCANS=7140 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7141 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7142 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7143 PEPMASS=906.672 CHARGE=1 COLLISION_ENERGY=0.0 69.144997 27.357 69.612 19.891001 73.333 25.584 99.081001 108.416 115.074997 157.182007 117.091003 1218.732056 175.132996 192.440994 303.196014 194.804001 449.890991 35.757999 END IONS BEGIN IONS SCANS=7144 PEPMASS=920.651 CHARGE=1 COLLISION_ENERGY=0.0 65.320999 12.462 85.065002 36.276001 103.075996 245.794006 115.075996 10.975 117.091003 181.843994 131.070007 1350.404053 189.112 46.591 192.621994 10.405 194.240005 8.627 202.395004 8.825 225.112 12.337 288.713989 17.792 303.196991 30.882 END IONS BEGIN IONS SCANS=7145 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7146 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7147 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7148 PEPMASS=932.44598 CHARGE=2 COLLISION_ENERGY=0.0 136.076004 88.966003 157.097 92.519997 171.149002 204.809006 199.134003 249.701996 201.123001 24.506001 212.102997 235.289001 227.102005 159.188004 286.175995 43.598 295.140015 269.760986 313.151001 164.492004 339.056 10.052 342.130005 184.912003 344.147003 10.063 408.221985 9.115 410.167999 75.117996 426.234985 10.866 428.174988 35.023998 429.160004 33.483002 457.157013 267.554993 524.229004 4.338 526.174988 5.396 541.263 4.791 542.244995 69.166 544.189026 82.643997 570.23999 80.959999 615.252014 36.384998 615.75 5.596 624.255981 33.763 639.265015 29.627001 657.271973 11.559 705.301025 5.497 714.314026 10.116 723.322998 30.709999 731.390015 5.043 733.299011 29.691 742.325989 6.188 802.317993 36.591999 848.325012 136.520996 849.335022 6.018 855.401001 30.118999 1018.46698 7.4 1133.501953 23.287001 END IONS BEGIN IONS SCANS=7149 PEPMASS=938.93402 CHARGE=2 COLLISION_ENERGY=0.0 129.065994 13.2 135.490997 28.184999 140.018997 19.663 148.576996 27.197001 165.102005 136.352005 213.087006 261.18399 216.098007 421.355988 217.082001 289.838013 228.098007 357.407013 246.108002 217.561005 276.134003 118.501999 299.161011 135.832993 300.118011 226.522003 327.165985 192.391998 345.175995 18.038 364.151001 10.574 381.177002 11.566 401.183014 12.107 419.188995 14.384 429.173004 49.973999 447.18399 13.188 458.259003 16.108999 540.203003 11.153 542.064026 10.802 566.26001 14.558 594.252991 12.786 602.163025 27.447001 689.437988 30.143 724.695007 19.313999 731.577026 23.322001 975.416016 13.438 END IONS BEGIN IONS SCANS=7150 PEPMASS=940.52899 CHARGE=2 COLLISION_ENERGY=0.0 143.117004 318.558014 146.542999 20.354 171.113007 337.944 175.119995 113.586998 183.149002 249.268005 211.143005 64.554001 218.606995 90.249001 225.136993 225.309006 244.093002 23.374001 268.121002 23.139999 270.181 188.378006 303.191986 24.85 321.03299 17.635 343.160004 71.401001 370.234985 20.403 381.993011 18.476999 415.903992 15.729 430.281006 15.211 469.223999 27.318001 636.408997 20.440001 699.455017 21.047001 957.531006 27.101 1167.676025 474.485992 1168.66394 243.494003 1248.447998 23.368999 1268.709961 232.287994 1269.719971 31.899 1367.792969 20.660999 END IONS BEGIN IONS SCANS=7151 PEPMASS=964.71198 CHARGE=1 COLLISION_ENERGY=0.0 99.081001 91.082001 103.889999 33.937 115.074997 185.434998 117.091003 1082.05603 136.886002 36.972 168.597 36.929001 175.132996 192.735992 218.537003 166.970001 219.619995 26.489 225.100998 48.756001 293.970001 37.507999 END IONS BEGIN IONS SCANS=7152 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7153 PEPMASS=978.69299 CHARGE=1 COLLISION_ENERGY=0.0 68.960999 15.326 71.255997 15.637 74.892998 35.450001 85.065002 20.450001 103.075996 268.100006 117.091003 141.429993 131.070999 1205.527954 175.134003 20.565001 206.660004 12.26 218.475998 74.561996 222.369995 45.304001 250.725006 12.946 303.191986 25.5 333.247009 15.003 341.562988 18.025 343.81601 19.853001 END IONS BEGIN IONS SCANS=7154 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7155 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7156 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7157 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7158 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7159 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7160 PEPMASS=1037.33301 CHARGE=1 COLLISION_ENERGY=0.0 81.033997 15.75 84.044998 97.031998 108.044998 91.533997 126.055 921.728027 138.054993 651.776001 144.065994 126.855003 150.054993 240.710999 168.065994 910.002991 186.076004 216.136002 204.087006 614.776001 206.020996 177.477997 248.031998 149.712006 258.097992 28.841 266.041992 201.962006 293.89801 3.299 303.20401 19.212 339.631012 4.898 356.074005 350.337006 400.572998 5.72 535.106018 3.921 549.004028 4.959 552.656006 1.237 559.150024 25.749001 597.304993 1.353 608.79303 6.209 END IONS BEGIN IONS SCANS=7161 PEPMASS=1054.95496 CHARGE=2 COLLISION_ENERGY=0.0 156.102005 13.031 166.085999 116.106003 173.056 52.604 185.054993 105.088997 201.123001 557.958984 203.065994 77.556 229.117996 242.610001 231.061005 186.225998 288.083008 93.077003 298.140015 39.286999 330.128998 68.023003 344.144989 277.838989 345.148987 33.319 359.118988 10.482 385.097992 28.211 403.109009 74.238998 443.213013 56.431999 457.227997 39.426998 459.171997 233.395996 460.174988 50.091 474.144989 46.734001 516.192993 28.893 544.26001 32.632999 556.189026 23.613001 572.255981 71.608002 574.197998 44.965 621.211975 11.275 659.284973 3.358 669.27002 13.451 671.322998 12.241 687.280029 50.143002 688.283997 3.377 756.296021 3.692 784.294006 17.325001 786.34198 22.419001 802.304993 54.122002 803.307007 14.116 824.034973 3.166 897.374023 4.058 899.411011 3.55 901.372009 2.34 915.385986 26.745001 916.374023 5.467 1014.453979 4.031 1244.490967 3.35 1816.31897 3.579 END IONS BEGIN IONS SCANS=7162 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7163 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7164 PEPMASS=1083.04199 CHARGE=2 COLLISION_ENERGY=0.0 157.108002 49.529999 183.149002 164.306 211.143997 91.737999 219.951996 29.705999 221.128006 182.710007 249.123001 51.720001 294.179993 81.473999 303.184998 12.311 312.19101 81.551003 338.173004 12.431 368.837006 14.651 383.165009 83.498001 400.192993 116.25 495.278992 16.406 543.023987 17.429001 548.302002 50.331001 614.322998 47.382999 625.291992 44.005001 642.317017 105.647003 643.320007 10.259 683.164001 13.839 755.398987 74.589996 809.385986 13.083 809.882996 13.516 868.489014 40.613998 869.482971 10.821 909.551025 16.719 966.471008 10.777 983.504028 69.714996 984.505005 13.176 1098.529053 92.301003 1099.531006 53.09 1391.647949 18.982 1504.672974 19.684999 1505.677979 19.465 1589.764038 89.105003 1590.744995 84.695999 END IONS BEGIN IONS SCANS=7165 PEPMASS=1148.005 CHARGE=2 COLLISION_ENERGY=0.0 185.054993 102.627998 201.123001 619.484985 203.065994 72.476997 205.117996 93.236 229.117996 270.647003 231.061005 169.098999 269.184998 28.783001 288.082001 88.889999 326.135986 42.224998 330.130005 61.672001 344.144989 253.945999 345.149994 31.076 385.096985 25.393999 403.108002 68.327003 441.158997 32.466999 443.213013 43.431 457.231995 43.778999 459.17099 275.050995 460.175995 64.025002 474.143005 30.308001 516.192017 25.106001 527.234985 9.383 543.184021 8.806 544.257019 22.493 572.254028 96.324997 574.195984 63.596001 621.213989 5.387 647.539001 7.873 669.27002 5.103 671.328003 8.287 673.26001 3.786 687.281006 67.999001 688.288025 3.093 784.286987 23.16 785.29303 4.13 786.346985 23.756001 802.309021 52.155998 803.304993 20.872999 901.364014 4.745 915.38501 8.72 916.380981 23.690001 1012.950012 3.944 1645.927002 8.49 END IONS nf_output/clustering/featuretable_reformatted_presence.csv0000644000000000017500000014067215006473536022552 0ustar rootrow ID,row m/z,row retention time,specs_ms.mgf Peak area 1,171.5814117647059,0.0,1 2,151.098,0.0,1 3,153.091,0.0,1 5,154.9965,0.0,1 8,158.01809999999998,0.0,1 10,159.00875000000002,0.0,1 11,160.77228571428574,0.0,1 14,161.132,0.0,1 15,163.00830000000002,0.0,1 16,163.0935,0.0,1 17,163.09799999999996,0.0,1 18,163.99,0.0,1 21,164.11800000000008,0.0,1 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14216 1621.71 2 0.0 0 7102 input_spectra/specs_ms.mgf 1933 1934 1631.76 2 0.0 0 7102 input_spectra/specs_ms.mgf 14652 14653 1631.77 2 0.0 0 7105 input_spectra/specs_ms.mgf 2576 2577 1633.83 2 0.0 0 7105 input_spectra/specs_ms.mgf 9130 9131 1633.83 2 0.0 0 7105 input_spectra/specs_ms.mgf 15112 15113 1633.83 2 0.0 0 7108 input_spectra/specs_ms.mgf 1742 1743 828.516 1 0.0 0 7108 input_spectra/specs_ms.mgf 20625 20626 828.516 1 0.0 0 7108 input_spectra/specs_ms.mgf 27920 27921 828.516 1 0.0 0 7110 input_spectra/specs_ms.mgf 23892 23893 830.62 1 0.0 0 7110 input_spectra/specs_ms.mgf 31171 31172 830.619 1 0.0 0 7112 input_spectra/specs_ms.mgf 24495 24496 1678.24 2 0.0 0 7112 input_spectra/specs_ms.mgf 31723 31724 1678.24 2 0.0 0 7112 input_spectra/specs_ms.mgf 31754 31755 1678.24 2 0.0 0 7116 input_spectra/specs_ms.mgf 23204 23205 848.595 1 0.0 0 7116 input_spectra/specs_ms.mgf 23364 23365 848.63 1 0.0 0 7116 input_spectra/specs_ms.mgf 23406 23407 848.63 1 0.0 0 7116 input_spectra/specs_ms.mgf 30487 30488 848.594 1 0.0 0 7116 input_spectra/specs_ms.mgf 30647 30648 848.63 1 0.0 0 7116 input_spectra/specs_ms.mgf 30694 30695 848.63 1 0.0 0 7117 input_spectra/specs_ms.mgf 840 841 1696.59 2 0.0 0 7117 input_spectra/specs_ms.mgf 13771 13772 1696.59 2 0.0 0 7124 input_spectra/specs_ms.mgf 2077 2078 861.473 1 0.0 0 7124 input_spectra/specs_ms.mgf 8792 8793 861.472 1 0.0 0 7124 input_spectra/specs_ms.mgf 14771 14772 861.472 1 0.0 0 7125 input_spectra/specs_ms.mgf 4380 4381 862.61 1 0.0 0 7125 input_spectra/specs_ms.mgf 23389 23390 862.61 1 0.0 0 7125 input_spectra/specs_ms.mgf 23433 23434 862.609 1 0.0 0 7125 input_spectra/specs_ms.mgf 30671 30672 862.609 1 0.0 0 7125 input_spectra/specs_ms.mgf 30720 30721 862.609 1 0.0 0 7126 input_spectra/specs_ms.mgf 3269 3270 866.314 1 0.0 0 7126 input_spectra/specs_ms.mgf 9640 9641 866.314 1 0.0 0 7126 input_spectra/specs_ms.mgf 15607 15608 866.314 1 0.0 0 7128 input_spectra/specs_ms.mgf 8599 8600 1745.86 2 0.0 0 7128 input_spectra/specs_ms.mgf 14581 14582 1745.86 2 0.0 0 7130 input_spectra/specs_ms.mgf 1716 1717 873.435 1 0.0 0 7130 input_spectra/specs_ms.mgf 8503 8504 873.436 1 0.0 0 7130 input_spectra/specs_ms.mgf 14478 14479 873.434 1 0.0 0 7135 input_spectra/specs_ms.mgf 23976 23977 888.662 1 0.0 0 7135 input_spectra/specs_ms.mgf 31248 31249 888.66 1 0.0 0 7136 input_spectra/specs_ms.mgf 8490 8491 1779.0 2 0.0 0 7136 input_spectra/specs_ms.mgf 14469 14470 1779.0 2 0.0 0 7139 input_spectra/specs_ms.mgf 8698 8699 902.411 1 0.0 0 7139 input_spectra/specs_ms.mgf 14678 14679 902.412 1 0.0 0 7143 input_spectra/specs_ms.mgf 23569 23570 906.672 1 0.0 0 7143 input_spectra/specs_ms.mgf 30843 30844 906.671 1 0.0 0 7144 input_spectra/specs_ms.mgf 23570 23571 920.651 1 0.0 0 7144 input_spectra/specs_ms.mgf 30846 30847 920.651 1 0.0 0 7148 input_spectra/specs_ms.mgf 1830 1831 1863.89 2 0.0 0 7148 input_spectra/specs_ms.mgf 8595 8596 1863.89 2 0.0 0 7148 input_spectra/specs_ms.mgf 14577 14578 1863.88 2 0.0 0 7149 input_spectra/specs_ms.mgf 1993 1994 1876.86 2 0.0 0 7149 input_spectra/specs_ms.mgf 8725 8726 1876.86 2 0.0 0 7149 input_spectra/specs_ms.mgf 14704 14705 1876.86 2 0.0 0 7150 input_spectra/specs_ms.mgf 1913 1914 1880.05 2 0.0 0 7150 input_spectra/specs_ms.mgf 8657 8658 1880.05 2 0.0 0 7150 input_spectra/specs_ms.mgf 14639 14640 1880.05 2 0.0 0 7151 input_spectra/specs_ms.mgf 23681 23682 964.711 1 0.0 0 7151 input_spectra/specs_ms.mgf 30965 30966 964.714 1 0.0 0 7153 input_spectra/specs_ms.mgf 23682 23683 978.693 1 0.0 0 7153 input_spectra/specs_ms.mgf 30963 30964 978.692 1 0.0 0 7160 input_spectra/specs_ms.mgf 368 369 1037.33 1 0.0 0 7160 input_spectra/specs_ms.mgf 423 424 1037.33 1 0.0 0 7160 input_spectra/specs_ms.mgf 472 473 1037.33 1 0.0 0 7160 input_spectra/specs_ms.mgf 7458 7459 1037.33 1 0.0 0 7160 input_spectra/specs_ms.mgf 13449 13450 1037.33 1 0.0 0 7161 input_spectra/specs_ms.mgf 3128 3129 2108.9 2 0.0 0 7161 input_spectra/specs_ms.mgf 9545 9546 2108.9 2 0.0 0 7161 input_spectra/specs_ms.mgf 15517 15518 2108.9 2 0.0 0 7164 input_spectra/specs_ms.mgf 2293 2294 2165.08 2 0.0 0 7164 input_spectra/specs_ms.mgf 14918 14919 2165.08 2 0.0 0 7165 input_spectra/specs_ms.mgf 3218 3219 2295.0 2 0.0 0 7165 input_spectra/specs_ms.mgf 9611 9612 2295.0 2 0.0 0 7165 input_spectra/specs_ms.mgf 15579 15580 2295.0 2 0.0 0 nf_output/metadata/0000755000000000017500000000000015006473466012503 5ustar rootnf_output/metadata/merged_metadata.tsv0000644000000000017500000000000115006473466016333 0ustar root nf_output/CMMC-LIBRARY.mgf.tsv0000644000000000017500000000000115006473454014036 0ustar root nf_output/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf.tsv0000644000000000017500000000000115006473637016316 0ustar root nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv0000644000000000017500000000000115006473606015114 0ustar root nf_output/MMV_POSITIVE.mgf.tsv0000644000000000017500000000000115006473500014166 0ustar root nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv0000644000000000017500000000000115006473632015663 0ustar root nf_output/WFSR-LIBRARY.mgf.tsv0000644000000000017500000000000115006473613014075 0ustar root nf_output/MSNLIB-NEGATIVE.mgf.tsv0000644000000000017500000000000115006473625014401 0ustar root nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv0000644000000000017500000000000115006473637016320 0ustar root nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000017500000000000115006473466015345 0ustar root nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv0000644000000000017500000000000115006473500016217 0ustar root nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv0000644000000000017500000000000115006473606016211 0ustar root nf_output/SUMNER.mgf.tsv0000644000000000017500000000000115006473454013226 0ustar root nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv0000644000000000017500000000000115006473606016030 0ustar root nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000017500000000000115006473620015051 0ustar root nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv0000644000000000017500000000000115006473606015715 0ustar root nf_output/networking/0000755000000000017500000000000015006474363013107 5ustar rootnf_output/networking/components/0000755000000000017500000000000015006474363015274 5ustar rootnf_output/networking/components/component_170.graphml0000644000000000017500000000340615006474363021244 0ustar root 476.272 0.0 0.0 0 170 416.422 0.0 0.0 0 170 -59.85 -59 0.7408 0 6011 5048 170 nf_output/networking/components/component_184.graphml0000644000000000017500000000340715006474363021252 0ustar root 544.405 0.0 0.0 0 184 471.622 0.0 0.0 0 184 -72.783 -72 0.8889 0 5964 6493 184 nf_output/networking/components/component_211.graphml0000644000000000017500000000340715006474363021241 0ustar root 334.298 0.0 0.0 0 211 350.232 0.0 0.0 0 211 -15.934 -15 0.7486 0 3491 3036 211 nf_output/networking/components/component_67.graphml0000644000000000017500000006346015006474363021177 0ustar root 297.082 0.0 0.0 0 67 463.13 0.0 0.0 0 67 CHEMBL3787155 CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2 "InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17-/m0/s1" nan nan nan Tryptophan alkaloids nan Alkaloids 281.051 0.0 0.0 0 67 327.038 0.0 0.0 0 67 628.194 0.0 0.0 0 67 Contaminant vial septum ThermoFisher C5000-44B nan nan nan nan nan nan 297.07 0.0 0.0 0 67 297.073 0.0 0.0 0 67 297.082 0.0 0.0 0 67 776.232 0.0 0.0 0 67 Contaminant vial septum ThermoFisher C5000-44B nan nan nan nan nan nan 280.852 0.0 0.0 0 67 536.365 0.0 0.0 0 67 3,4-di-O-galloylquinic acid O=C(O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Gallotannins|Simple phenolic acids Shikimates and Phenylpropanoids 445.119 0.0 0.0 0 67 (1S,3R,6R,7S,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0 , .0 ,?.0?, .0 , ?]nonadecane-5,15,18-trione C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@]21O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20+/m1/s1 nan nan nan Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids 359.028 0.0 0.0 0 67 341.039 0.0 0.0 0 67 355.069 0.0 0.0 0 67 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23) nan nan nan Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides 297.082 0.0 0.0 0 67 297.1 0.0 0.0 0 67 297.082 0.0 0.0 0 67 297.12 0.0 0.0 0 67 702.213 0.0 0.0 0 67 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43) Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids 610.184 0.0 0.0 0 67 Contaminants septum vial Thermo C4000-53 and C4000-54 serie nan nan nan nan nan nan 519.139 0.0 0.0 0 67 N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(N=C(C)O)C(O)C1O InChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-18(15-9-5-3-6-10-15)19(24(32)35-25)21(29)16-11-7-4-8-12-16/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28) Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan Shikimates and Phenylpropanoids 297.082 0.0 0.0 0 67 554.176 0.0 0.0 0 67 Sincalide CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O "InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1" Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Linear peptides Amino acids and Peptides 371.101 0.0 0.0 0 67 CAMPTOTHECIN CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" nan nan nan Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids 0.0 0 0.8411 0 1643 1635 67 -0.009 0 0.7992 0 1600 1635 67 0.0 0 0.7808 0 1635 1657 67 -73.235 -73 0.7691 0 6456 5789 67 -91.046 -91 0.781 0 5789 6535 67 -0.199 0 0.8206 0 1206 1232 67 -16.022 -16 0.9677 0 1232 1600 67 -164.068 -164 0.7861 0 1232 5552 67 -59.988 -59 0.9072 0 1232 3228 67 -16.031 -16 0.7918 0 1232 1674 67 -16.019 -16 0.807 0 1232 1610 67 -74.018 -74 0.7708 0 1232 3599 67 -16.031 -16 0.7724 0 1232 1643 67 -44.063 -44 0.8659 0 4088 2822 67 -14.001 -14 0.9223 0 3228 2822 67 -28.031 -28 0.8989 0 2822 3599 67 -18.01 -18 0.8112 0 6806 6853 67 -74.018 -74 0.9632 0 6535 6853 67 -74.019 -74 0.9391 0 6853 7005 67 -148.038 -148 0.9332 0 6853 7080 67 -43.969 -43 0.7709 0 3228 1610 67 0.003 0 0.8056 0 1600 1610 67 -0.05 0 0.7942 0 1610 1634 67 -57.999 -57 0.7654 0 1610 3599 67 -16.221 -16 0.7997 0 1206 1600 67 -43.966 -43 0.8439 0 3228 1600 67 -57.996 -57 0.8634 0 1600 3599 67 -166.048 -166 0.8405 0 6806 7080 67 -239.867 -239 0.7631 0 6456 7080 67 -222.056 -222 0.9032 0 6535 7080 67 -74.019 -74 0.9419 0 7080 7005 67 -16.23 -16 0.8307 0 1206 1686 67 -16.248 -16 0.8154 0 1206 1677 67 -17.226 -17 0.7948 0 6342 6456 67 -74.018 -74 0.7975 0 4088 5552 67 -86.091 -86 0.8157 0 3784 5552 67 -30.062 -30 0.9001 0 4088 3228 67 -14.03 -14 0.9755 0 3228 3599 67 -16.032 -16 0.9337 0 4088 3599 67 0.0 0 0.7661 0 1643 1657 67 -92.029 -92 0.831 0 6806 7005 67 -331.112 -331 0.7623 0 4088 7005 67 -148.037 -148 0.8938 0 6535 7005 67 -56.008 -56 0.8068 0 6806 6535 67 -239.083 -239 0.768 0 6806 4088 67 nf_output/networking/components/component_215.graphml0000644000000000017500000000340615006474363021244 0ustar root 492.153 0.0 0.0 0 215 492.172 0.0 0.0 0 215 -245.592 -245 0.7671 0 6154 694 215 nf_output/networking/components/component_93.graphml0000644000000000017500000001353015006474363021167 0ustar root 399.21 0.0 0.0 0 93 385.147 0.0 0.0 0 93 255.084 0.0 0.0 0 93 208.054 0.0 0.0 0 93 367.136 0.0 0.0 0 93 471.183 0.0 0.0 0 93 557.22 0.0 0.0 0 93 341.12 0.0 0.0 0 93 299.11 0.0 0.0 0 93 -158.01 -158 0.7289 0 6543 4730 93 -71.973 -71 0.7478 0 4730 5969 93 -18.011 -18 0.7335 0 4008 4434 93 -44.027 -44 0.7439 0 3232 4434 93 -86.037 -86 0.8018 0 1876 4434 93 -172.073 -172 0.7313 0 6543 4434 93 -86.036 -86 0.7979 0 5969 4434 93 -44.026 -44 0.8021 0 1876 804 93 -47.03 -47 0.9132 0 233 804 93 -172.073 -172 0.7253 0 1876 5969 93 -86.037 -86 0.8572 0 6543 5969 93 nf_output/networking/components/component_8.graphml0000644000000000017500000000337715006474363021113 0ustar root 516.137 0.0 0.0 0 8 468.137 0.0 0.0 0 8 -48.0 -48 0.9066 0 6334 5848 8 nf_output/networking/components/component_157.graphml0000644000000000017500000000676615006474363021265 0ustar root 244.19 0.0 0.0 0 157 Brassylic acid - 40.0 eV C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 258.206 0.0 0.0 0 157 289.248 0.0 0.0 0 157 -45.058 -45 0.7092 0 1475 684 157 -14.016 -14 0.9172 0 684 860 157 nf_output/networking/components/component_48.graphml0000644000000000017500000000553115006474363021171 0ustar root 279.159 0.0 0.0 0 48 279.098 0.0 0.0 0 48 Spectral Match to Dibutyl phthalate from NIST14 nan nan nan nan nan nan nan nan -0.061 0 0.8317 0 1174 1170 48 nf_output/networking/components/component_311.graphml0000644000000000017500000000340715006474363021242 0ustar root 454.265 0.0 0.0 0 311 437.238 0.0 0.0 0 311 -17.027 -17 0.9854 0 5690 5432 311 nf_output/networking/components/component_236.graphml0000644000000000017500000000433315006474363021247 0ustar root 237.136 0.0 0.0 0 236 263.163 0.0 0.0 0 236 249.159 0.0 0.0 0 236 -12.023 -12 0.8294 0 562 713 236 -14.004 -14 0.8187 0 926 713 236 nf_output/networking/components/component_4.graphml0000644000000000017500000000337615006474363021106 0ustar root 283.479 0.0 0.0 0 4 214.084 0.0 0.0 0 4 -69.395 -69 0.7252 0 270 1296 4 nf_output/networking/components/component_44.graphml0000644000000000017500000001542615006474363021171 0ustar root 384.197 0.0 0.0 0 44 360.192 0.0 0.0 0 44 Candidate Tryptophan-C10:0 (delta mass:154.1352) nan nan nan nan nan nan nan nan 346.194 0.0 0.0 0 44 321.182 0.0 0.0 0 44 337.176 0.0 0.0 0 44 336.192 0.0 0.0 0 44 318.181 0.0 0.0 0 44 Spectral Match to Leu-Trp from NIST14 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 339.138 0.0 0.0 0 44 355.134 0.0 0.0 0 44 -45.059 -45 0.819 0 3185 4412 44 -23.016 -23 0.8371 0 3130 3841 44 -13.998 -13 0.8073 0 3336 3841 44 -42.011 -42 0.837 0 2605 3841 44 -15.01 -15 0.8868 0 3095 2688 44 -15.994 -15 0.8628 0 2688 3130 44 -17.958 -17 0.818 0 3130 3605 44 -15.996 -15 0.8094 0 3185 3605 44 nf_output/networking/components/component_384.graphml0000644000000000017500000000634515006474363021260 0ustar root 373.164 0.0 0.0 0 384 355.154 0.0 0.0 0 384 NCGC00180304-03!(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one [IIN-based: Match] COC1=C(C(=O)\\\\C=C\\\\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids -18.01 -18 0.9338 0 4152 3607 384 nf_output/networking/components/component_253.graphml0000644000000000017500000000574015006474363021251 0ustar root 194.117 0.0 0.0 0 253 194.117 0.0 0.0 0 253 Ferulic Acid COc1cc(/C=C/C(=O)O)ccc1O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ nan nan nan Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 0.0 0 0.9373 0 153 155 253 nf_output/networking/components/component_21.graphml0000644000000000017500000000573015006474363021161 0ustar root 320.179 0.0 0.0 0 21 306.163 0.0 0.0 0 21 350.153 0.0 0.0 0 21 364.169 0.0 0.0 0 21 -29.974 -29 0.7071 0 2654 3485 21 -58.006 -58 0.9434 0 3943 2199 21 -43.99 -43 0.9365 0 3485 2199 21 -14.016 -14 0.9692 0 3943 3485 21 nf_output/networking/components/component_257.graphml0000644000000000017500000000340515006474363021251 0ustar root 334.918 0.0 0.0 0 257 337.236 0.0 0.0 0 257 -2.318 -2 0.7953 0 3159 3019 257 nf_output/networking/components/component_132.graphml0000644000000000017500000000340715006474363021243 0ustar root 295.178 0.0 0.0 0 132 313.179 0.0 0.0 0 132 -18.001 -18 0.8933 0 1602 2452 132 nf_output/networking/components/component_29.graphml0000644000000000017500000002137615006474363021175 0ustar root 645.131 0.0 0.0 0 29 760.227 0.0 0.0 0 29 613.159 0.0 0.0 0 29 Spectral Match to Glutathione, oxidized from NIST14 C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 454.143 0.0 0.0 0 29 584.205 0.0 0.0 0 29 755.259 0.0 0.0 0 29 726.244 0.0 0.0 0 29 776.223 0.0 0.0 0 29 726.243 0.0 0.0 0 29 566.195 0.0 0.0 0 29 760.227 0.0 0.0 0 29 703.205 0.0 0.0 0 29 626.215 0.0 0.0 0 29 -15.986 -15 0.8095 0 2201 2724 29 -379.61 -379 0.7335 0 7060 4325 29 -28.511 -28 0.8097 0 3542 4325 29 -2.484 -2 0.7545 0 4248 4325 29 -23.482 -23 0.7442 0 2201 1299 29 -81.532 -81 0.7684 0 2201 4481 29 -14.477 -14 0.7604 0 2201 1523 29 -56.542 -56 0.7587 0 2201 3941 29 -65.031 -65 0.8203 0 1523 457 29 -26.027 -26 0.772 0 3542 4248 29 -33.983 -33 0.7279 0 7029 7060 29 -11.519 -11 0.815 0 3941 3542 29 -30.01 -30 0.904 0 1299 2474 29 nf_output/networking/components/component_136.graphml0000644000000000017500000000341115006474363021242 0ustar root 448.363 0.0 0.0 0 136 292.211 0.0 0.0 0 136 -156.152 -156 0.9222 0 1520 5605 136 nf_output/networking/components/component_119.graphml0000644000000000017500000001446215006474363021253 0ustar root 265.111 0.0 0.0 0 119 559.236 0.0 0.0 0 119 251.151 0.0 0.0 0 119 393.124 0.0 0.0 0 119 237.135 0.0 0.0 0 119 285.111 0.0 0.0 0 119 249.135 0.0 0.0 0 119 265.125 0.0 0.0 0 119 267.145 0.0 0.0 0 119 601.247 0.0 0.0 0 119 -20.0 -20 0.7864 0 946 1323 119 -27.976 -27 0.7233 0 946 564 119 -15.976 -15 0.7029 0 946 721 119 -42.011 -42 0.7147 0 6785 6552 119 -13.974 -13 0.7487 0 942 758 119 -108.013 -108 0.7102 0 4551 1323 119 -208.123 -208 0.7402 0 4551 6785 119 -127.999 -127 0.708 0 4551 942 119 -47.976 -47 0.86 0 564 1323 119 -17.966 -17 0.7111 0 981 1323 119 -35.976 -35 0.751 0 1323 721 119 -18.01 -18 0.7206 0 981 721 119 nf_output/networking/components/component_353.graphml0000644000000000017500000000340715006474363021250 0ustar root 312.137 0.0 0.0 0 353 282.191 0.0 0.0 0 353 -29.946 -29 0.7443 0 2354 1272 353 nf_output/networking/components/component_284.graphml0000644000000000017500000000500215006474363021244 0ustar root 625.319 0.0 0.0 0 284 611.303 0.0 0.0 0 284 597.305 0.0 0.0 0 284 -14.016 -14 0.7273 0 6846 6809 284 -28.014 -28 0.8065 0 6846 6774 284 -13.998 -13 0.8164 0 6809 6774 284 nf_output/networking/components/component_280.graphml0000644000000000017500000000527215006474363021251 0ustar root 219.105 0.0 0.0 0 280 223.093 0.0 0.0 0 280 299.221 0.0 0.0 0 280 313.18 0.0 0.0 0 280 -3.988 -3 0.7006 0 359 306 280 -76.128 -76 0.7412 0 359 1889 280 -13.959 -13 0.7515 0 2466 1889 280 nf_output/networking/components/component_270.graphml0000644000000000017500000000340715006474363021246 0ustar root 555.179 0.0 0.0 0 270 467.162 0.0 0.0 0 270 -88.017 -88 0.7922 0 5834 6537 270 nf_output/networking/components/component_115.graphml0000644000000000017500000000526615006474363021251 0ustar root 248.9 0.0 0.0 0 115 230.89 0.0 0.0 0 115 271.916 0.0 0.0 0 115 255.944 0.0 0.0 0 115 -18.01 -18 0.7138 0 510 712 115 -41.026 -41 0.7768 0 510 1031 115 -15.972 -15 0.8991 0 818 1031 115 nf_output/networking/components/component_127.graphml0000644000000000017500000001170115006474363021243 0ustar root 356.127 0.0 0.0 0 127 501.286 0.0 0.0 0 127 589.163 0.0 0.0 0 127 437.203 0.0 0.0 0 127 441.213 0.0 0.0 0 127 Phe-C19:2 O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCC=CCC=CCCCCC InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h6-7,9-10,17-19,21-22,26H,2-5,8,11-16,20,23-24H2,1H3,(H,29,30)(H,31,32) nan nan nan Fatty amides N-acyl amines Fatty acids 455.159 0.0 0.0 0 127 -85.086 -85 0.7522 0 5500 3632 127 -60.073 -60 0.7536 0 6235 5500 127 -46.127 -46 0.701 0 6235 5692 127 -87.877 -87 0.7251 0 6235 6758 127 -17.956 -17 0.8225 0 5692 5425 127 nf_output/networking/components/component_38.graphml0000644000000000017500000003733115006474363021173 0ustar root 464.286 0.0 0.0 0 38 466.301 0.0 0.0 0 38 444.259 0.0 0.0 0 38 416.301 0.0 0.0 0 38 446.275 0.0 0.0 0 38 462.27 0.0 0.0 0 38 428.266 0.0 0.0 0 38 448.29 0.0 0.0 0 38 432.296 0.0 0.0 0 38 Licoagroside B Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1 nan nan nan nan nan nan 450.305 0.0 0.0 0 38 430.28 0.0 0.0 0 38 410.253 0.0 0.0 0 38 442.243 0.0 0.0 0 38 426.248 0.0 0.0 0 38 434.311 0.0 0.0 0 38 412.269 0.0 0.0 0 38 394.258 0.0 0.0 0 38 -18.011 -18 0.7117 0 5571 5803 38 -34.005 -34 0.7889 0 5342 5828 38 -18.011 -18 0.8313 0 5602 5828 38 -15.996 -15 0.8067 0 5828 5637 38 -18.011 -18 0.7576 0 5236 5544 38 -18.011 -18 0.903 0 5771 5544 38 -2.016 -2 0.7901 0 5571 5544 38 -15.993 -15 0.7745 0 5275 5544 38 -11.963 -11 0.7132 0 5342 5544 38 -2.016 -2 0.802 0 5520 5544 38 -15.995 -15 0.8329 0 5342 5073 38 -18.01 -18 0.9465 0 5366 5073 38 -34.004 -34 0.7562 0 5073 5637 38 -18.009 -18 0.8904 0 5571 5275 38 -13.979 -13 0.7804 0 5571 5342 38 -11.964 -11 0.7327 0 5571 5366 38 -2.015 -2 0.7742 0 5571 5602 38 -4.03 -4 0.7723 0 5571 5637 38 -36.022 -36 0.7584 0 5236 5771 38 -13.98 -13 0.7399 0 5771 5602 38 -2.018 -2 0.8252 0 5236 5275 38 -18.013 -18 0.7537 0 5275 4928 38 -13.977 -13 0.841 0 5275 5520 38 -15.994 -15 0.7821 0 5342 5602 38 -13.979 -13 0.7068 0 5602 5366 38 -36.021 -36 0.7145 0 5602 4974 38 -2.015 -2 0.8508 0 5602 5637 38 -2.015 -2 0.849 0 5342 5366 38 -2.016 -2 0.7234 0 5342 5309 38 -18.009 -18 0.9478 0 5342 5637 38 -24.057 -24 0.7009 0 5236 5637 38 -15.994 -15 0.793 0 5366 5637 38 -36.022 -36 0.9175 0 4601 5309 38 -4.031 -4 0.7008 0 5309 5366 38 -18.011 -18 0.9381 0 5309 4974 38 -18.011 -18 0.9128 0 4601 4974 38 nf_output/networking/components/component_30.graphml0000644000000000017500000000337615006474363021165 0ustar root 197.117 0.0 0.0 0 30 237.148 0.0 0.0 0 30 -40.031 -40 0.7353 0 571 179 30 nf_output/networking/components/component_34.graphml0000644000000000017500000020372515006474363021171 0ustar root 441.893 0.0 0.0 0 34 412.298 0.0 0.0 0 34 383.871 0.0 0.0 0 34 191.129 0.0 0.0 0 34 598.658 0.0 0.0 0 34 Spectral Match to Decapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 296.243 0.0 0.0 0 34 557.975 0.0 0.0 0 34 1155.87 0.0 0.0 0 34 193.138 0.0 0.0 0 34 574.416 0.0 0.0 0 34 581.425 0.0 0.0 0 34 465.343 0.0 0.0 0 34 407.3 0.0 0.0 0 34 906.672 0.0 0.0 0 34 1097.79 0.0 0.0 0 34 639.468 0.0 0.0 0 34 964.712 0.0 0.0 0 34 697.509 0.0 0.0 0 34 1097.82 0.0 0.0 0 34 1562.16 0.0 0.0 0 34 500.047 0.0 0.0 0 34 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids 482.783 0.0 0.0 0 34 Spectral Match to Octapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 458.333 0.0 0.0 0 34 540.649 0.0 0.0 0 34 Spectral Match to Nonapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 1039.75 0.0 0.0 0 34 1620.2 0.0 0.0 0 34 790.581 0.0 0.0 0 34 422.312 0.0 0.0 0 34 830.619 0.0 0.0 0 34 1329.98 0.0 0.0 0 34 674.187 0.0 0.0 0 34 596.436 0.0 0.0 0 34 848.623 0.0 0.0 0 34 732.54 0.0 0.0 0 34 DGTS (34:5) nan nan nan nan nan nan nan nan 1039.78 0.0 0.0 0 34 364.269 0.0 0.0 0 34 1213.57 0.0 0.0 0 34 714.597 0.0 0.0 0 34 252.217 0.0 0.0 0 34 1271.95 0.0 0.0 0 34 480.354 0.0 0.0 0 34 294.238 0.0 0.0 0 34 516.374 0.0 0.0 0 34 424.938 0.0 0.0 0 34 Spectral Match to Heptapropylene glycol from NIST14 CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Glycerolipids Monoacylglycerols Fatty acids 981.727 0.0 0.0 0 34 616.292 0.0 0.0 0 34 538.395 0.0 0.0 0 34 772.578 0.0 0.0 0 34 354.285 0.0 0.0 0 34 528.411 0.0 0.0 0 34 349.253 0.0 0.0 0 34 888.661 0.0 0.0 0 34 755.551 0.0 0.0 0 34 367.16 0.0 0.0 0 34 Spectral Match to Hexapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 1504.12 0.0 0.0 0 34 251.185 0.0 0.0 0 34 238.201 0.0 0.0 0 34 656.632 0.0 0.0 0 34 -232.294 -232 0.9798 0 6951 5478 34 -58.154 -58 0.9652 0 6229 5478 34 -348.688 -348 0.9771 0 7086 5478 34 -406.73 -406 0.9561 0 7116 5478 34 -58.022 -58 0.9634 0 4364 5478 34 -87.608 -87 0.9454 0 5478 3593 34 -174.399 -174 0.9823 0 5478 6820 34 -290.647 -290 0.9649 0 5478 7033 34 -145.65 -145 0.9402 0 5478 1625 34 -116.082 -116 0.9381 0 5478 6539 34 -116.113 -116 0.8071 0 6435 4963 34 -58.013 -58 0.9117 0 4963 3593 34 -290.316 -290 0.9392 0 6951 4364 34 -116.176 -116 0.9105 0 6229 4364 34 -406.71 -406 0.9699 0 7086 4364 34 -464.752 -464 0.9307 0 7116 4364 34 -29.586 -29 0.9531 0 4364 3593 34 -232.421 -232 0.976 0 4364 6820 34 -348.669 -348 0.9559 0 4364 7033 34 -87.628 -87 0.925 0 4364 1625 34 -174.104 -174 0.8842 0 4364 6539 34 -2.009 -2 0.8061 0 151 140 34 -60.056 -60 0.7897 0 765 140 34 -47.072 -47 0.7983 0 584 140 34 -24.242 -24 0.9083 0 6680 6778 34 -98.851 -98 0.9191 0 6992 6778 34 -173.92 -173 0.9157 0 7074 6778 34 -173.72 -173 0.9548 0 5190 6778 34 -57.974 -57 0.9733 0 6923 6778 34 -115.875 -115 0.9456 0 6778 6059 34 -58.009 -58 0.982 0 6778 6470 34 -115.939 -115 0.9669 0 6778 7016 34 -156.893 -156 0.8881 0 6778 7056 34 -40.81 -40 0.8862 0 6778 6887 34 -377.944 -377 0.9096 0 6951 1625 34 -45.058 -45 0.9304 0 765 1625 34 -494.338 -494 0.9496 0 7086 1625 34 -58.042 -58 0.9356 0 3593 1625 34 -320.049 -320 0.9435 0 6820 1625 34 -436.297 -436 0.949 0 1625 7033 34 -2.005 -2 0.894 0 1625 1575 34 -116.212 -116 0.9507 0 6951 6539 34 -57.928 -57 0.948 0 6229 6539 34 -290.648 -290 0.8689 0 7116 6539 34 -28.85 -28 0.7551 0 6707 6801 34 -174.125 -174 0.7516 0 6707 7051 34 -87.07 -87 0.7609 0 6707 6152 34 -386.275 -386 0.7318 0 6707 7151 34 -58.042 -58 0.7751 0 6707 6359 34 -58.047 -58 0.7829 0 151 765 34 -45.063 -45 0.769 0 151 584 34 -116.083 -116 0.9086 0 6680 5726 34 -280.178 -280 0.7849 0 6680 1575 34 -58.042 -58 0.9048 0 6680 6336 34 -58.043 -58 0.8735 0 6723 6887 34 -73.052 -73 0.8656 0 5818 6467 34 -58.043 -58 0.921 0 5818 4878 34 -43.031 -43 0.9018 0 5818 5161 34 -249.254 -249 0.9143 0 5818 7016 34 -191.289 -191 0.9134 0 5818 6923 34 -290.208 -290 0.9096 0 5818 7056 34 -307.235 -307 0.9076 0 5818 7074 34 -75.306 -75 0.9042 0 5818 6470 34 -232.166 -232 0.8813 0 5818 6992 34 -73.054 -73 0.8884 0 6047 4878 34 -58.047 -58 0.8804 0 3481 4878 34 -365.278 -365 0.9165 0 7074 4878 34 -249.332 -249 0.9024 0 6923 4878 34 -15.012 -15 0.9117 0 5161 4878 34 -307.297 -307 0.9121 0 7016 4878 34 -232.168 -232 0.9029 0 4878 6887 34 -58.049 -58 0.8771 0 7116 7143 34 -18.011 -18 0.7334 0 7135 7143 34 -415.305 -415 0.891 0 6152 7143 34 -58.034 -58 0.7515 0 6514 6152 34 -29.006 -29 0.7392 0 6514 6359 34 -0.015 0 0.7339 0 6514 6516 34 -159.114 -159 0.8865 0 6047 6887 34 -217.156 -217 0.8832 0 5161 6887 34 -101.073 -101 0.8863 0 6467 6887 34 -328.233 -328 0.732 0 6878 7151 34 -357.425 -357 0.7393 0 6801 7151 34 -473.345 -473 0.841 0 7151 6152 34 -299.216 -299 0.8037 0 7151 6944 34 -444.317 -444 0.8453 0 7151 6359 34 -154.109 -154 0.7295 0 7151 7099 34 -159.114 -159 0.8549 0 6992 6467 34 -17.088 -17 0.9248 0 6992 7016 34 -58.042 -58 0.8932 0 6992 7056 34 -214.726 -214 0.8499 0 6992 6059 34 -156.86 -156 0.9149 0 6992 6470 34 -40.877 -40 0.9254 0 6992 6923 34 -75.069 -75 0.9055 0 6992 7074 34 -57.871 -57 0.7731 0 6801 6516 34 -58.049 -58 0.8352 0 6516 6152 34 -261.187 -261 0.7414 0 6516 7099 34 -29.021 -29 0.8695 0 6516 6359 34 -145.103 -145 0.8046 0 6878 7083 34 -116.086 -116 0.7649 0 6944 7083 34 -174.14 -174 0.9834 0 6951 6229 34 -348.576 -348 0.8963 0 6229 7116 34 -116.245 -116 0.9332 0 6229 6820 34 -232.493 -232 0.9067 0 6229 7033 34 -290.534 -290 0.922 0 6229 7086 34 -115.623 -115 0.8858 0 3987 6059 34 -57.845 -57 0.9712 0 5190 6059 34 -173.849 -173 0.9328 0 6923 6059 34 -24.45 -24 0.9092 0 6059 5726 34 -231.814 -231 0.926 0 6059 7016 34 -57.866 -57 0.9562 0 6059 6470 34 -58.041 -58 0.9357 0 6336 5726 34 -24.275 -24 0.9081 0 6336 6470 34 -231.929 -231 0.9215 0 7074 6470 34 -115.711 -115 0.96 0 5190 6470 34 -115.983 -115 0.9857 0 6923 6470 34 -173.948 -173 0.9735 0 7016 6470 34 -214.902 -214 0.9026 0 7056 6470 34 -116.098 -116 0.7488 0 6878 6357 34 -203.316 -203 0.7717 0 6801 7099 34 -58.041 -58 0.8812 0 7051 7099 34 -290.208 -290 0.7828 0 6359 7099 34 -319.236 -319 0.7479 0 6152 7099 34 -116.394 -116 0.9555 0 6951 7086 34 -58.042 -58 0.9765 0 7086 7116 34 -436.296 -436 0.9607 0 7086 3593 34 -174.289 -174 0.9896 0 7086 6820 34 -58.041 -58 0.9763 0 7086 7033 34 -58.043 -58 0.8905 0 3950 5161 34 -58.042 -58 0.8961 0 6047 5161 34 -174.124 -174 0.8894 0 6770 5161 34 -350.266 -350 0.927 0 7074 5161 34 -116.083 -116 0.8943 0 5161 6467 34 -58.042 -58 0.847 0 7135 7110 34 -29.017 -29 0.8312 0 6878 6944 34 -58.209 -58 0.7272 0 6801 6944 34 -174.129 -174 0.8005 0 6944 6152 34 -145.101 -145 0.7854 0 6944 6359 34 -174.436 -174 0.9278 0 6951 7116 34 -319.902 -319 0.9226 0 6951 3593 34 -57.895 -57 0.9607 0 6951 6820 34 -58.353 -58 0.9348 0 6951 7033 34 -232.167 -232 0.8938 0 3950 6770 34 -116.082 -116 0.8693 0 6047 6770 34 -58.041 -58 0.8987 0 6770 6467 34 -494.338 -494 0.9398 0 7116 3593 34 -232.331 -232 0.9639 0 7116 6820 34 -116.083 -116 0.9516 0 7116 7033 34 -378.255 -378 0.9468 0 3593 7033 34 -116.248 -116 0.9771 0 6820 7033 34 -116.084 -116 0.7781 0 6878 6359 34 -86.892 -86 0.8135 0 6801 6359 34 -232.167 -232 0.7807 0 7051 6359 34 -29.028 -29 0.8937 0 6359 6152 34 -174.126 -174 0.8935 0 3950 6467 34 -116.085 -116 0.8769 0 3950 6047 34 -29.192 -29 0.7227 0 6878 6801 34 -115.92 -115 0.816 0 6801 6152 34 -145.275 -145 0.739 0 6801 7051 34 -57.981 -57 0.9284 0 7074 7016 34 -289.659 -289 0.9211 0 5190 7016 34 -57.965 -57 0.9749 0 6923 7016 34 -40.954 -40 0.9066 0 7016 7056 34 -42.021 -42 0.7635 0 775 1575 34 -116.083 -116 0.7804 0 6878 7051 34 -58.041 -58 0.9082 0 6047 6467 34 -131.101 -131 0.8433 0 6047 3481 34 -292.224 -292 0.8904 0 6047 7074 34 -222.136 -222 0.7904 0 6336 1575 34 -57.778 -57 0.9175 0 3987 5190 34 -231.694 -231 0.9469 0 5190 6923 34 -261.195 -261 0.7441 0 7051 6152 34 -262.007 -262 0.9574 0 3593 6820 34 -17.027 -17 0.9002 0 7074 7056 34 -115.946 -115 0.9239 0 7074 6923 34 -103.1 -103 0.9124 0 765 3593 34 -98.919 -98 0.9122 0 6923 7056 34 -115.975 -115 0.8531 0 3987 765 34 -12.984 -12 0.8028 0 765 584 34 nf_output/networking/components/component_269.graphml0000644000000000017500000000340715006474363021256 0ustar root 490.221 0.0 0.0 0 269 448.175 0.0 0.0 0 269 -42.046 -42 0.7417 0 6141 5595 269 nf_output/networking/components/component_104.graphml0000644000000000017500000000340415006474363021237 0ustar root 366.283 0.0 0.0 0 104 380.3 0.0 0.0 0 104 -14.017 -14 0.959 0 4314 3984 104 nf_output/networking/components/component_17.graphml0000644000000000017500000000756515006474363021176 0ustar root 266.857 0.0 0.0 0 17 2-HBA O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O InChI=1S/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H/b11-9+,12-10+ Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids 282.185 0.0 0.0 0 17 192.138 0.0 0.0 0 17 Spectral Match to Diethyltoluamide from NIST14 nan nan nan nan nan nan nan nan -15.328 -15 0.8435 0 1271 968 17 -90.047 -90 0.8428 0 1271 149 17 nf_output/networking/components/component_291.graphml0000644000000000017500000000500015006474363021240 0ustar root 484.252 0.0 0.0 0 291 468.257 0.0 0.0 0 291 482.236 0.0 0.0 0 291 -2.016 -2 0.8937 0 6055 6086 291 -15.995 -15 0.7531 0 5849 6086 291 -13.979 -13 0.7095 0 6055 5849 291 nf_output/networking/components/component_346.graphml0000644000000000017500000000340715006474363021252 0ustar root 346.258 0.0 0.0 0 346 318.273 0.0 0.0 0 346 -27.985 -27 0.8415 0 3351 2602 346 nf_output/networking/components/component_108.graphml0000644000000000017500000001057515006474363021252 0ustar root 215.737 0.0 0.0 0 108 298.347 0.0 0.0 0 108 298.347 0.0 0.0 0 108 200.201 0.0 0.0 0 108 198.6 0.0 0.0 0 108 12-Hydroxydodecanoic acid CollisionEnergy:205060 O=C(O)CCCCCCCCCCCO "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)" nan nan nan Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids -17.137 -17 0.755 0 264 184 108 -98.146 -98 0.7458 0 1810 192 108 0.0 0 0.7486 0 1810 1844 108 -1.601 -1 0.7684 0 184 192 108 nf_output/networking/components/component_13.graphml0000644000000000017500000001134115006474363021155 0ustar root 474.067 0.0 0.0 0 13 386.051 0.0 0.0 0 13 354.079 0.0 0.0 0 13 398.085 0.0 0.0 0 13 412.109 0.0 0.0 0 13 441.889 0.0 0.0 0 13 -32.178 -32 0.7368 0 5479 5991 13 -88.016 -88 0.7112 0 5991 4447 13 -31.972 -31 0.7065 0 3577 4447 13 -58.03 -58 0.8152 0 4950 3577 13 -44.006 -44 0.8473 0 4711 3577 13 -87.81 -87 0.9121 0 5479 3577 13 -14.024 -14 0.8956 0 4950 4711 13 -43.804 -43 0.8455 0 4711 5479 13 -29.78 -29 0.7801 0 4950 5479 13 nf_output/networking/components/component_82.graphml0000644000000000017500000000760115006474363021167 0ustar root 204.736 0.0 0.0 0 82 223.063 0.0 0.0 0 82 165.991 0.0 0.0 0 82 207.017 0.0 0.0 0 82 Asperlactone CC1C(O1)C2=CC(OC2=O)C(C)O InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3 Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides nan Polyketides -2.281 -2 0.7142 0 212 225 82 -18.327 -18 0.7141 0 212 343 82 -41.026 -41 0.7394 0 23 225 82 nf_output/networking/components/component_72.graphml0000644000000000017500000000340415006474363021163 0ustar root 346.259 0.0 0.0 0 72 328.248 0.0 0.0 0 72 -18.011 -18 0.8484 0 3353 2866 72 nf_output/networking/components/component_204.graphml0000644000000000017500000001100315006474363021232 0ustar root 372.722 0.0 0.0 0 204 327.892 0.0 0.0 0 204 MassbankEU:SM881002 Tris(1-chloro-2-propyl)phosphate|Tris(1-chloropropan-2-yl) phosphate CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl 1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters nan nan Fatty acids 312.23 0.0 0.0 0 204 267.172 0.0 0.0 0 204 Spectral Match to Tributyl phosphate from NIST14 CCCCOP(=O)(OCCCC)OCCCC InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters nan nan Fatty acids -60.492 -60 0.8188 0 4125 2367 204 -15.662 -15 0.899 0 2367 2821 204 -45.058 -45 0.9634 0 2367 983 204 nf_output/networking/components/component_76.graphml0000644000000000017500000001007415006474363021170 0ustar root 244.093 0.0 0.0 0 76 258.206 0.0 0.0 0 76 272.221 0.0 0.0 0 76 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) nan nan nan nan nan nan nan nan 272.258 0.0 0.0 0 76 -14.113 -14 0.7785 0 683 868 76 -28.128 -28 0.8394 0 683 1039 76 -28.165 -28 0.8815 0 683 1054 76 -14.052 -14 0.8872 0 868 1054 76 nf_output/networking/components/component_327.graphml0000644000000000017500000000340615006474363021250 0ustar root 376.305 0.0 0.0 0 327 346.55 0.0 0.0 0 327 -29.755 -29 0.7942 0 4217 3366 327 nf_output/networking/components/component_86.graphml0000644000000000017500000000622115006474363021170 0ustar root 311.185 0.0 0.0 0 86 309.205 0.0 0.0 0 86 280.806 0.0 0.0 0 86 255.159 0.0 0.0 0 86 237.148 0.0 0.0 0 86 -56.026 -56 0.7104 0 810 2337 86 -54.046 -54 0.7719 0 2280 810 86 -28.399 -28 0.7363 0 2280 1218 86 -18.011 -18 0.9403 0 810 570 86 nf_output/networking/components/component_161.graphml0000644000000000017500000000340715006474363021245 0ustar root 635.336 0.0 0.0 0 161 578.298 0.0 0.0 0 161 -57.038 -57 0.7328 0 6872 6702 161 nf_output/networking/components/component_191.graphml0000644000000000017500000000340615006474363021247 0ustar root 227.175 0.0 0.0 0 191 340.259 0.0 0.0 0 191 -113.084 -113 0.7587 0 3217 456 191 nf_output/networking/components/component_55.graphml0000644000000000017500000000715715006474363021175 0ustar root 325.14 0.0 0.0 0 55 391.186 0.0 0.0 0 55 296.161 0.0 0.0 0 55 338.196 0.0 0.0 0 55 331.19 0.0 0.0 0 55 275.2 0.0 0.0 0 55 -13.056 -13 0.7618 0 3173 2777 55 -66.046 -66 0.8559 0 4522 2777 55 -49.94 -49 0.708 0 2777 1128 55 -95.025 -95 0.733 0 1619 4522 55 -55.99 -55 0.755 0 2936 1128 55 nf_output/networking/components/component_227.graphml0000644000000000017500000000434215006474363021247 0ustar root 297.089 0.0 0.0 0 227 297.082 0.0 0.0 0 227 281.096 0.0 0.0 0 227 0.007 0 0.7878 0 1676 1630 227 -15.993 -15 0.7653 0 1630 1229 227 nf_output/networking/components/component_300.graphml0000644000000000017500000000341115006474363021233 0ustar root 828.516 0.0 0.0 0 300 724.468 0.0 0.0 0 300 -104.048 -104 0.9414 0 7108 7027 300 nf_output/networking/components/component_59.graphml0000644000000000017500000000477215006474363021201 0ustar root 928.653 0.0 0.0 0 59 1044.74 0.0 0.0 0 59 986.695 0.0 0.0 0 59 -29.021 -29 0.82 0 5810 6167 59 -58.042 -58 0.7285 0 5810 6373 59 -29.021 -29 0.8626 0 6373 6167 59 nf_output/networking/components/component_142.graphml0000644000000000017500000000475015006474363021246 0ustar root 259.105 0.0 0.0 0 142 259.108 0.0 0.0 0 142 259.096 0.0 0.0 0 142 -0.003 0 0.966 0 873 876 142 0.009 0 0.9122 0 873 874 142 -0.012 0 0.9215 0 874 876 142 nf_output/networking/components/component_146.graphml0000644000000000017500000000341115006474363021243 0ustar root 291.173 0.0 0.0 0 146 475.259 0.0 0.0 0 146 -184.086 -184 0.9298 0 6000 1491 146 nf_output/networking/components/component_247.graphml0000644000000000017500000000574315006474363021257 0ustar root 263.118 0.0 0.0 0 247 Dendrobine O=C1OC23C4N(C)CC5CCC(C13C2C(C)C)C45C InChI=1S/C16H23NO2/c1-8(2)11-15-10-6-5-9-7-17(4)12(14(9,10)3)16(11,15)19-13(15)18/h8-12H,5-7H2,1-4H3 nan nan nan Pseudoalkaloids Terpenoid alkaloids Alkaloids|Terpenoids 271.085 0.0 0.0 0 247 -7.967 -7 0.817 0 924 1011 247 nf_output/networking/components/component_243.graphml0000644000000000017500000000337115006474363021246 0ustar root 162.994 0.0 0.0 0 243 167.116 0.0 0.0 0 243 -4.122 -4 0.7361 0 28 15 243 nf_output/networking/components/component_39.graphml0000644000000000017500000000340315006474363021165 0ustar root 291.143 0.0 0.0 0 39 279.16 0.0 0.0 0 39 -11.983 -11 0.7646 0 1481 1197 39 nf_output/networking/components/component_122.graphml0000644000000000017500000000340715006474363021242 0ustar root 551.309 0.0 0.0 0 122 581.319 0.0 0.0 0 122 -15.005 -15 0.8818 0 1141 1489 122 nf_output/networking/components/component_347.graphml0000644000000000017500000000340615006474363021252 0ustar root 328.211 0.0 0.0 0 347 342.171 0.0 0.0 0 347 -13.96 -13 0.7436 0 2856 3258 347 nf_output/networking/components/component_101.graphml0000644000000000017500000000340415006474363021234 0ustar root 269.211 0.0 0.0 0 101 255.195 0.0 0.0 0 101 -14.016 -14 0.7265 0 1002 817 101 nf_output/networking/components/component_268.graphml0000644000000000017500000000717715006474363021265 0ustar root 283.078 0.0 0.0 0 268 412.463 0.0 0.0 0 268 195.062 0.0 0.0 0 268 266.099 0.0 0.0 0 268 325.126 0.0 0.0 0 268 293.153 0.0 0.0 0 268 -88.016 -88 0.8063 0 1280 164 268 -16.979 -16 0.8174 0 1280 965 268 -129.385 -129 0.7385 0 1280 4941 268 -130.064 -130 0.7629 0 164 2775 268 -31.973 -31 0.8076 0 2775 1538 268 nf_output/networking/components/component_194.graphml0000644000000000017500000000667615006474363021266 0ustar root 290.269 0.0 0.0 0 194 304.284 0.0 0.0 0 194 304.284 0.0 0.0 0 194 346.331 0.0 0.0 0 194 318.3 0.0 0.0 0 194 -28.031 -28 0.7671 0 2615 1480 194 -56.062 -56 0.7244 0 3367 1480 194 -14.015 -14 0.7759 0 2130 1480 194 -14.015 -14 0.7841 0 2132 1480 194 -14.016 -14 0.8024 0 2615 2130 194 nf_output/networking/components/component_164.graphml0000644000000000017500000000340715006474363021250 0ustar root 736.542 0.0 0.0 0 164 721.506 0.0 0.0 0 164 -15.036 -15 0.9002 0 7038 7021 164 nf_output/networking/components/component_190.graphml0000644000000000017500000000340615006474363021246 0ustar root 361.197 0.0 0.0 0 190 374.14 0.0 0.0 0 190 -12.943 -12 0.7066 0 4170 3867 190 nf_output/networking/components/component_322.graphml0000644000000000017500000000434115006474363021242 0ustar root 257.175 0.0 0.0 0 322 313.179 0.0 0.0 0 322 299.2 0.0 0.0 0 322 -56.004 -56 0.7214 0 847 2456 322 -13.979 -13 0.7209 0 2456 1893 322 nf_output/networking/components/component_83.graphml0000644000000000017500000000664315006474363021175 0ustar root 258.279 0.0 0.0 0 83 272.258 0.0 0.0 0 83 230.248 0.0 0.0 0 83 Harmaline COc1ccc2c(c1)=NC1=C(C)NCCC=21 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 nan nan nan Tryptophan alkaloids Carboline alkaloids Alkaloids -28.031 -28 0.938 0 872 509 83 -42.01 -42 0.85 0 1055 509 83 nf_output/networking/components/component_198.graphml0000644000000000017500000000340715006474363021257 0ustar root 406.994 0.0 0.0 0 198 393.159 0.0 0.0 0 198 -13.835 -13 0.7783 0 4549 4815 198 nf_output/networking/components/component_205.graphml0000644000000000017500000000665715006474363021256 0ustar root 202.108 0.0 0.0 0 205 161.065 0.0 0.0 0 205 163.098 0.0 0.0 0 205 Mebicar CN1C(=O)N(C)C2C1N(C)C(=O)N2C "InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3" Organoheterocyclic compounds Azolidines Imidazolidines Pseudoalkaloids Purine alkaloids Alkaloids -39.01 -39 0.7587 0 17 201 205 -41.043 -41 0.7376 0 201 11 205 nf_output/networking/components/component_77.graphml0000644000000000017500000000572715006474363021202 0ustar root 359.164 0.0 0.0 0 77 404.221 0.0 0.0 0 77 341.153 0.0 0.0 0 77 323.143 0.0 0.0 0 77 -18.011 -18 0.9343 0 3817 3234 77 -45.057 -45 0.801 0 3817 4799 77 -63.068 -63 0.8169 0 4799 3234 77 -18.01 -18 0.7005 0 2733 3234 77 nf_output/networking/components/component_87.graphml0000644000000000017500000000434015006474363021171 0ustar root 334.93 0.0 0.0 0 87 347.185 0.0 0.0 0 87 375.179 0.0 0.0 0 87 -12.255 -12 0.8032 0 3379 3013 87 -40.249 -40 0.8052 0 4192 3013 87 nf_output/networking/components/component_58.graphml0000644000000000017500000013773015006474363021201 0ustar root 688.499 0.0 0.0 0 58 405.177 0.0 0.0 0 58 374.253 0.0 0.0 0 58 383.206 0.0 0.0 0 58 401.217 0.0 0.0 0 58 Massbank:FFF00099 24-Ethylcoprostanol C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C 1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Cholestane steroids|Stigmastane steroids Terpenoids 287.921 0.0 0.0 0 58 585.327 0.0 0.0 0 58 592.345 0.0 0.0 0 58 429.25 0.0 0.0 0 58 241.143 0.0 0.0 0 58 397.222 0.0 0.0 0 58 603.212 0.0 0.0 0 58 237.185 0.0 0.0 0 58 450.269 0.0 0.0 0 58 618.349 0.0 0.0 0 58 620.364 0.0 0.0 0 58 313.2 0.0 0.0 0 58 MoNA:2452421 Blasticidin S CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan Alkaloids 443.264 0.0 0.0 0 58 564.302 0.0 0.0 0 58 170.117 0.0 0.0 0 58 Spectral Match to Azelaic acid from NIST14 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 436.254 0.0 0.0 0 58 415.224 0.0 0.0 0 58 299.221 0.0 0.0 0 58 589.134 0.0 0.0 0 58 387.232 0.0 0.0 0 58 575.329 0.0 0.0 0 58 285.206 0.0 0.0 0 58 578.323 0.0 0.0 0 58 606.348 0.0 0.0 0 58 290.196 0.0 0.0 0 58 257.247 0.0 0.0 0 58 255.161 0.0 0.0 0 58 AKOS015823345 CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C InChI=1S/C14H23NO3/c1-13(2)10(14(13,3)4)11(16)15-7-5-9(6-8-15)12(17)18/h9-10H,5-8H2,1-4H3,(H,17,18) nan nan nan Monoterpenoids Carane monoterpenoids Terpenoids 561.321 0.0 0.0 0 58 237.185 0.0 0.0 0 58 279.722 0.0 0.0 0 58 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid O=C(O)CCCCCCCC(=O)OCC(O)CO InChI=1S/C12H22O6/c13-8-10(14)9-18-12(17)7-5-3-1-2-4-6-11(15)16/h10,13-14H,1-9H2,(H,15,16) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids 433.096 0.0 0.0 0 58 188.128 0.0 0.0 0 58 Spectral Match to Azelaic acid from NIST14 nan nan nan nan nan nan nan nan 464.285 0.0 0.0 0 58 550.285 0.0 0.0 0 58 227.039 0.0 0.0 0 58 Spectral Match to 1,3-Dicyclohexylurea from NIST14 nan nan nan nan nan nan nan nan 440.241 0.0 0.0 0 58 369.22 0.0 0.0 0 58 251.192 0.0 0.0 0 58 273.094 0.0 0.0 0 58 -85.287 -85 0.7648 0 6977 6789 58 -68.135 -68 0.8283 0 6977 6829 58 -238.23 -238 0.8497 0 6977 5634 58 -91.977 -91 0.8153 0 2470 4801 58 -10.047 -10 0.8642 0 5040 4801 58 -7.955 -7 0.874 0 4707 4801 58 -180.15 -180 0.8372 0 6739 4801 58 -156.144 -156 0.8237 0 6565 4801 58 -3.96 -3 0.7584 0 4759 4801 58 -17.945 -17 0.8244 0 4801 4468 58 -125.455 -125 0.7807 0 4801 1185 58 -170.152 -170 0.8218 0 4801 6686 58 -84.057 -84 0.7511 0 4179 1479 58 -178.115 -178 0.8557 0 6565 4386 58 -18.011 -18 0.9167 0 4759 4386 58 -4.026 -4 0.8361 0 4468 4386 58 -195.117 -195 0.812 0 6703 4386 58 -209.139 -209 0.7846 0 4386 6765 58 -53.048 -53 0.8542 0 4386 5403 58 -223.142 -223 0.7916 0 4386 6799 58 -205.928 -205 0.7685 0 4386 6755 58 -3.995 -3 0.8457 0 4707 4759 58 -160.104 -160 0.7979 0 6565 4759 58 -13.985 -13 0.8671 0 4759 4468 58 -191.128 -191 0.7777 0 4759 6765 58 -35.037 -35 0.8183 0 4759 5403 58 -177.106 -177 0.7808 0 4759 6703 58 -2.275 -2 0.7431 0 1404 1479 58 -2.715 -2 0.7821 0 1404 1333 58 -272.127 -272 0.8071 0 2470 6739 58 -170.103 -170 0.9022 0 5040 6739 58 -135.058 -135 0.8948 0 5634 6739 58 -188.105 -188 0.9406 0 4707 6739 58 -17.885 -17 0.8389 0 6739 6789 58 -152.231 -152 0.8347 0 6739 5338 58 -9.998 -9 0.8629 0 6739 6686 58 -35.037 -35 0.8821 0 6739 6829 58 -3.807 -3 0.8177 0 6739 6755 58 -31.024 -31 0.8013 0 6565 6765 58 -28.043 -28 0.8331 0 6580 6765 58 -17.016 -17 0.9031 0 6686 6765 58 -14.022 -14 0.8296 0 6703 6765 58 -28.019 -28 0.7877 0 6765 6829 58 -156.091 -156 0.884 0 6765 5403 58 -14.003 -14 0.9003 0 6765 6799 58 -130.029 -130 0.7924 0 1904 5282 58 -14.014 -14 0.9429 0 5526 5282 58 -14.104 -14 0.8196 0 400 662 58 -3.958 -3 0.7645 0 662 574 58 -84.022 -84 0.8455 0 2470 4707 58 -18.002 -18 0.9433 0 5040 4707 58 -53.047 -53 0.9068 0 5634 4707 58 -223.142 -223 0.8261 0 4707 6829 58 -117.5 -117 0.8255 0 4707 1185 58 -35.874 -35 0.8588 0 4707 5338 58 -178.107 -178 0.8351 0 4707 6686 58 -152.943 -152 0.8273 0 5634 6789 58 -27.883 -27 0.8451 0 6686 6789 58 -170.116 -170 0.8725 0 5338 6789 58 -14.078 -14 0.7988 0 6755 6789 58 -17.152 -17 0.8859 0 6789 6829 58 -14.007 -14 0.7569 0 763 574 58 -14.016 -14 0.8412 0 5634 5802 58 -170.095 -170 0.9236 0 5634 6829 58 -17.173 -17 0.8566 0 5634 5338 58 -10.028 -10 0.8217 0 5634 5490 58 -100.016 -100 0.8265 0 5634 6519 58 -156.079 -156 0.8116 0 5634 6799 58 -68.064 -68 0.7589 0 6826 6519 58 -56.062 -56 0.7931 0 6580 6829 58 -45.035 -45 0.8087 0 6686 6829 58 -70.079 -70 0.8167 0 6519 6829 58 -42.041 -42 0.7898 0 6703 6829 58 -74.032 -74 0.8263 0 2470 4468 58 -125.072 -125 0.805 0 2470 127 58 -33.478 -33 0.8467 0 2470 1185 58 -102.024 -102 0.8808 0 2470 5040 58 -56.02 -56 0.7495 0 2470 4049 58 -74.044 -74 0.7604 0 4049 5526 58 -2.981 -2 0.8202 0 6565 6580 58 -128.048 -128 0.8234 0 6580 5403 58 -14.017 -14 0.8008 0 6580 6519 58 -42.046 -42 0.867 0 6580 6799 58 -14.021 -14 0.8621 0 6580 6703 58 -11.027 -11 0.8116 0 6580 6686 58 -24.832 -24 0.7863 0 6580 6755 58 -18.011 -18 0.7999 0 127 39 58 -125.067 -125 0.8001 0 6565 5403 58 -142.069 -142 0.8925 0 6703 5403 58 -28.031 -28 0.7633 0 5802 5403 58 -152.88 -152 0.7737 0 6755 5403 58 -170.094 -170 0.883 0 6799 5403 58 -27.992 -27 0.8381 0 5040 4468 58 -46.004 -46 0.8088 0 5040 4049 58 -227.096 -227 0.8089 0 5040 127 58 -135.502 -135 0.8347 0 5040 1185 58 -17.872 -17 0.8779 0 5040 5338 58 -27.813 -27 0.8058 0 6565 6755 58 -13.805 -13 0.8108 0 6686 6755 58 -156.038 -156 0.7748 0 5338 6755 58 -10.811 -10 0.8268 0 6703 6755 58 -17.214 -17 0.8817 0 6755 6799 58 -18.012 -18 0.7584 0 4049 4468 58 -174.089 -174 0.8255 0 6565 4468 58 -107.51 -107 0.7563 0 4468 1185 58 -14.008 -14 0.8417 0 6565 6686 58 -2.994 -2 0.8164 0 6686 6703 58 -97.078 -97 0.7447 0 127 1333 58 -5.484 -5 0.7784 0 1333 1185 58 -17.002 -17 0.8715 0 6565 6703 58 -28.025 -28 0.9026 0 6703 6799 58 -35.035 -35 0.8672 0 809 1479 58 -17.102 -17 0.7851 0 1026 1479 58 -30.208 -30 0.8131 0 400 851 58 -3.969 -3 0.7595 0 809 763 58 -14.007 -14 0.8105 0 763 576 58 -91.594 -91 0.7511 0 127 1185 58 -117.189 -117 0.7654 0 6519 5338 58 -31.189 -31 0.76 0 5338 5802 58 -24.044 -24 0.8037 0 5490 5802 58 -86.0 -86 0.831 0 6519 5802 58 -110.044 -110 0.7595 0 5490 6519 58 nf_output/networking/components/component_143.graphml0000644000000000017500000000431615006474363021245 0ustar root 169.097 0.0 0.0 0 143 183.101 0.0 0.0 0 143 165.113 0.0 0.0 0 143 -3.984 -3 0.8377 0 22 34 143 -14.004 -14 0.7902 0 85 34 143 nf_output/networking/components/component_309.graphml0000644000000000017500000000432615006474363021252 0ustar root 213.101 0.0 0.0 0 309 183.101 0.0 0.0 0 309 227.098 0.0 0.0 0 309 -13.997 -13 0.7975 0 449 261 309 -30.0 -30 0.8988 0 261 86 309 nf_output/networking/components/component_147.graphml0000644000000000017500000000474615006474363021260 0ustar root 215.117 0.0 0.0 0 147 215.118 0.0 0.0 0 147 215.118 0.0 0.0 0 147 -0.001 0 0.8319 0 273 275 147 -0.001 0 0.886 0 273 276 147 0.0 0 0.7868 0 275 276 147 nf_output/networking/components/component_54.graphml0000644000000000017500000001005615006474363021164 0ustar root 389.269 0.0 0.0 0 54 422.29 0.0 0.0 0 54 405.263 0.0 0.0 0 54 GRR (known structural isomers: 2; isobaric peaks in run: 2) N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1 nan nan nan Small peptides Tripeptides Amino acids and Peptides 407.279 0.0 0.0 0 54 -18.01 -18 0.9082 0 4506 4877 54 -17.027 -17 0.7946 0 4837 5160 54 -2.016 -2 0.7849 0 4837 4877 54 nf_output/networking/components/component_222.graphml0000644000000000017500000000337515006474363021247 0ustar root 200.139 0.0 0.0 0 222 201.069 0.0 0.0 0 222 -0.93 0 0.7655 0 190 196 222 nf_output/networking/components/component_210.graphml0000644000000000017500000000340715006474363021240 0ustar root 321.112 0.0 0.0 0 210 307.097 0.0 0.0 0 210 -14.015 -14 0.7087 0 2673 2202 210 nf_output/networking/components/component_214.graphml0000644000000000017500000000500215006474363021235 0ustar root 327.125 0.0 0.0 0 214 355.134 0.0 0.0 0 214 341.138 0.0 0.0 0 214 -28.009 -28 0.7308 0 3603 2824 214 -14.013 -14 0.7357 0 2824 3229 214 -13.996 -13 0.7439 0 3603 3229 214 nf_output/networking/components/component_62.graphml0000644000000000017500000001230115006474363021156 0ustar root 269.211 0.0 0.0 0 62 274.201 0.0 0.0 0 62 213.148 0.0 0.0 0 62 229.143 0.0 0.0 0 62 197.14 0.0 0.0 0 62 295.226 0.0 0.0 0 62 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 nan nan nan nan nan nan nan nan 211.141 0.0 0.0 0 62 -56.063 -56 0.7387 0 1003 265 62 -45.058 -45 0.7744 0 499 1092 62 -82.078 -82 0.7536 0 265 1616 62 -15.995 -15 0.7435 0 265 499 62 -18.002 -18 0.7402 0 252 499 62 -14.001 -14 0.7426 0 252 176 62 nf_output/networking/components/component_92.graphml0000644000000000017500000001701415006474363021167 0ustar root 399.346 0.0 0.0 0 92 NCGC00385728-01 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(28-17-15(24)12(21)10(20)8-26-17)18(27-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan nan 419.302 0.0 0.0 0 92 419.292 0.0 0.0 0 92 419.309 0.0 0.0 0 92 865.487 0.0 0.0 0 92 419.311 0.0 0.0 0 92 -19.965 -19 0.7554 0 5090 4732 92 -19.963 -19 0.7955 0 4732 5091 92 -19.956 -19 0.7599 0 4732 5093 92 -19.946 -19 0.7937 0 4732 5092 92 0.009 0 0.9757 0 5090 5093 92 0.007 0 0.9649 0 5091 5093 92 -0.01 0 0.9508 0 5092 5093 92 -13.945 -13 0.8119 0 5093 5345 92 0.019 0 0.9532 0 5090 5092 92 0.017 0 0.9861 0 5091 5092 92 -13.955 -13 0.8222 0 5092 5345 92 0.002 0 0.9687 0 5090 5091 92 -13.938 -13 0.8193 0 5091 5345 92 -13.936 -13 0.7784 0 5090 5345 92 nf_output/networking/components/component_175.graphml0000644000000000017500000000340615006474363021251 0ustar root 1306.64 0.0 0.0 0 175 1505.74 0.0 0.0 0 175 -99.548 -99 0.744 0 6919 7053 175 nf_output/networking/components/component_218.graphml0000644000000000017500000000666415006474363021260 0ustar root 452.394 0.0 0.0 0 218 468.389 0.0 0.0 0 218 452.394 0.0 0.0 0 218 468.389 0.0 0.0 0 218 468.389 0.0 0.0 0 218 0.0 0 0.8515 0 5664 5670 218 -15.995 -15 0.8312 0 5664 5858 218 -15.995 -15 0.8429 0 5892 5670 218 -15.995 -15 0.8827 0 5670 5859 218 0.0 0 0.7918 0 5892 5859 218 nf_output/networking/components/component_41.graphml0000644000000000017500000000340515006474363021160 0ustar root 896.461 0.0 0.0 0 41 643.31 0.0 0.0 0 41 -194.576 -194 0.7293 0 6899 5610 41 nf_output/networking/components/component_233.graphml0000644000000000017500000000340015006474363021236 0ustar root 217.128 0.0 0.0 0 233 203.12 0.0 0.0 0 233 -14.008 -14 0.7941 0 299 210 233 nf_output/networking/components/component_1.graphml0000644000000000017500000004566615006474363021113 0ustar root 572.4 0.0 0.0 0 1 744.51 0.0 0.0 0 1 512.343 0.0 0.0 0 1 628.427 0.0 0.0 0 1 688.484 0.0 0.0 0 1 746.526 0.0 0.0 0 1 804.568 0.0 0.0 0 1 570.385 0.0 0.0 0 1 802.552 0.0 0.0 0 1 456.317 0.0 0.0 0 1 454.302 0.0 0.0 0 1 686.468 0.0 0.0 0 1 630.442 0.0 0.0 0 1 514.359 0.0 0.0 0 1 -114.068 -114 0.9702 0 6972 6676 1 -58.042 -58 0.9837 0 6863 6676 1 -58.041 -58 0.9784 0 6330 6676 1 -60.057 -60 0.9712 0 6286 6676 1 -2.015 -2 0.9736 0 6676 6602 1 -174.126 -174 0.9843 0 6676 7047 1 -116.083 -116 0.9809 0 6676 5712 1 -116.084 -116 0.986 0 6676 6976 1 -232.168 -232 0.9841 0 6676 7094 1 -172.11 -172 0.9709 0 6676 7045 1 -58.042 -58 0.9608 0 6972 7045 1 -114.068 -114 0.9622 0 6863 7045 1 -230.151 -230 0.9623 0 6330 7045 1 -174.125 -174 0.9711 0 6602 7045 1 -2.016 -2 0.9681 0 7045 7047 1 -288.193 -288 0.9633 0 7045 5712 1 -56.026 -56 0.9662 0 7045 6976 1 -60.058 -60 0.9769 0 7045 7094 1 -174.125 -174 0.9596 0 6972 6286 1 -58.041 -58 0.966 0 5691 6286 1 -2.016 -2 0.9699 0 6330 6286 1 -58.042 -58 0.9694 0 6286 6602 1 -56.026 -56 0.9661 0 6286 5712 1 -176.141 -176 0.9713 0 6286 6976 1 -116.084 -116 0.9701 0 6286 6854 1 -292.225 -292 0.9579 0 6286 7094 1 -58.041 -58 0.9517 0 6972 6854 1 -2.016 -2 0.969 0 6972 6976 1 -58.042 -58 0.9865 0 6863 6976 1 -174.125 -174 0.9843 0 6330 6976 1 -118.099 -118 0.974 0 6602 6976 1 -58.042 -58 0.9929 0 7047 6976 1 -116.084 -116 0.9892 0 7094 6976 1 -232.167 -232 0.9811 0 6976 5712 1 -60.058 -60 0.9631 0 6972 7047 1 -56.026 -56 0.9601 0 7092 7047 1 -116.084 -116 0.9867 0 6863 7047 1 -232.167 -232 0.9833 0 6330 7047 1 -176.141 -176 0.9708 0 6602 7047 1 -290.209 -290 0.979 0 7047 5712 1 -58.042 -58 0.9903 0 7047 7094 1 -118.1 -118 0.9578 0 6972 7094 1 -174.126 -174 0.9841 0 6863 7094 1 -290.209 -290 0.9781 0 6330 7094 1 -234.183 -234 0.9678 0 6602 7094 1 -348.251 -348 0.9797 0 7094 5712 1 -116.083 -116 0.9636 0 6972 6602 1 -60.057 -60 0.9688 0 6863 6602 1 -56.026 -56 0.9625 0 6330 6602 1 -114.068 -114 0.9685 0 6602 5712 1 -230.151 -230 0.9559 0 6972 5712 1 -174.125 -174 0.9814 0 6863 5712 1 -58.042 -58 0.9835 0 6330 5712 1 -56.026 -56 0.9638 0 6972 6863 1 -116.083 -116 0.9809 0 6863 6330 1 nf_output/networking/components/component_45.graphml0000644000000000017500000004244615006474363021174 0ustar root 384.195 0.0 0.0 0 45 400.177 0.0 0.0 0 45 370.163 0.0 0.0 0 45 360.129 0.0 0.0 0 45 386.168 0.0 0.0 0 45 388.153 0.0 0.0 0 45 370.207 0.0 0.0 0 45 358.152 0.0 0.0 0 45 402.15 0.0 0.0 0 45 442.172 0.0 0.0 0 45 412.184 0.0 0.0 0 45 344.133 0.0 0.0 0 45 374.145 0.0 0.0 0 45 414.173 0.0 0.0 0 45 398.174 0.0 0.0 0 45 416.154 0.0 0.0 0 45 430.17 0.0 0.0 0 45 -27.989 -27 0.7323 0 4407 4952 45 -13.988 -13 0.776 0 4407 4072 45 -29.993 -29 0.7202 0 4740 5303 45 -30.014 -30 0.7302 0 4740 4065 45 -56.044 -56 0.7976 0 4740 3298 45 -12.024 -12 0.8277 0 4740 4474 45 -14.009 -14 0.8168 0 4740 4448 45 -42.025 -42 0.7729 0 4740 3687 45 -1.973 -1 0.778 0 4740 4767 45 -26.03 -26 0.7685 0 3298 4065 45 -31.987 -31 0.7306 0 4767 4065 45 -16.005 -16 0.7082 0 4448 4065 45 -3.982 -3 0.7828 0 4171 4065 45 -12.011 -12 0.7099 0 4065 3687 45 -15.996 -15 0.7406 0 3298 3835 45 -42.021 -42 0.7576 0 4767 3835 45 -14.016 -14 0.8279 0 4171 3835 45 -56.025 -56 0.7181 0 5061 3835 45 -28.024 -28 0.7746 0 3835 4474 45 -42.035 -42 0.7687 0 3298 4448 45 -15.982 -15 0.767 0 4767 4448 45 -44.002 -44 0.7352 0 4448 5303 45 -12.023 -12 0.7542 0 4448 4171 45 -1.985 -1 0.8128 0 4448 4474 45 -28.016 -28 0.8816 0 4448 3687 45 -44.02 -44 0.8084 0 3298 4474 45 -13.997 -13 0.8138 0 4767 4474 45 -14.008 -14 0.7279 0 4171 4474 45 -26.02 -26 0.7776 0 5028 4474 45 -28.001 -28 0.7847 0 5061 4474 45 -30.001 -30 0.8398 0 3687 4474 45 -54.019 -54 0.719 0 4474 5511 45 -15.993 -15 0.7075 0 4171 3687 45 -56.021 -56 0.7711 0 5028 3687 45 -58.017 -58 0.7942 0 3298 4767 45 -3.976 -3 0.7478 0 4767 4713 45 -28.005 -28 0.7946 0 4767 4171 45 -14.004 -14 0.7519 0 4767 5061 45 -10.034 -10 0.7344 0 4767 4952 45 -98.039 -98 0.7023 0 3298 5511 45 -68.027 -68 0.7088 0 4171 5511 45 -26.018 -26 0.7381 0 5061 5511 45 -1.989 -1 0.7016 0 5028 4952 45 -30.012 -30 0.7519 0 3298 4171 45 -42.009 -42 0.7028 0 4171 5061 45 -15.999 -15 0.7549 0 4713 5028 45 -1.981 -1 0.726 0 5028 5061 45 nf_output/networking/components/component_9.graphml0000644000000000017500000001241415006474363021104 0ustar root 475.292 0.0 0.0 0 9 257.15 0.0 0.0 0 9 442.105 0.0 0.0 0 9 263.137 0.0 0.0 0 9 491.053 0.0 0.0 0 9 500.508 0.0 0.0 0 9 270.849 0.0 0.0 0 9 397.244 0.0 0.0 0 9 326.202 0.0 0.0 0 9 -15.761 -15 0.8432 0 6137 6003 9 -33.187 -33 0.775 0 6003 5501 9 -69.052 -69 0.7755 0 2812 843 9 -5.987 -5 0.8204 0 843 917 9 -13.699 -13 0.7965 0 843 1004 9 -115.903 -115 0.7814 0 2812 5501 9 -58.403 -58 0.7641 0 6232 5501 9 -55.353 -55 0.7617 0 2812 1004 9 -71.042 -71 0.8797 0 2812 4708 9 nf_output/networking/components/component_156.graphml0000644000000000017500000001027215006474363021247 0ustar root 362.271 0.0 0.0 0 156 304.297 0.0 0.0 0 156 319.104 0.0 0.0 0 156 332.331 0.0 0.0 0 156 360.076 0.0 0.0 0 156 292.227 0.0 0.0 0 156 -57.974 -57 0.7709 0 2129 3881 156 -70.044 -70 0.7492 0 1522 3881 156 -29.94 -29 0.7808 0 3881 2980 156 -28.034 -28 0.9662 0 2129 2980 156 -14.807 -14 0.7564 0 2129 2612 156 -40.104 -40 0.8995 0 1522 2980 156 -27.745 -27 0.7977 0 3746 2980 156 nf_output/networking/components/component_152.graphml0000644000000000017500000000340315006474363021241 0ustar root 306.29 0.0 0.0 0 152 252.243 0.0 0.0 0 152 -54.047 -54 0.7174 0 781 2200 152 nf_output/networking/components/component_28.graphml0000644000000000017500000001121415006474363021162 0ustar root 530.325 0.0 0.0 0 28 445.2 0.0 0.0 0 28 363.159 0.0 0.0 0 28 303.137 0.0 0.0 0 28 408.217 0.0 0.0 0 28 289.12 0.0 0.0 0 28 401.114 0.0 0.0 0 28 -167.166 -167 0.7451 0 3901 6442 28 -85.125 -85 0.7475 0 5557 6442 28 -129.211 -129 0.7319 0 6442 4755 28 -44.086 -44 0.7115 0 5557 4755 28 -45.058 -45 0.7892 0 3901 4881 28 -37.955 -37 0.8013 0 3901 4755 28 -14.017 -14 0.8189 0 1452 2108 28 -97.977 -97 0.7995 0 2108 4755 28 nf_output/networking/components/component_137.graphml0000644000000000017500000000525215006474363021250 0ustar root 189.113 0.0 0.0 0 137 242.77 0.0 0.0 0 137 164.118 0.0 0.0 0 137 176.118 0.0 0.0 0 137 -53.657 -53 0.7028 0 661 129 137 -24.995 -24 0.8258 0 129 21 137 -12.0 -12 0.8045 0 21 53 137 nf_output/networking/components/component_385.graphml0000644000000000017500000000340715006474363021255 0ustar root 394.179 0.0 0.0 0 385 338.117 0.0 0.0 0 385 -56.062 -56 0.7512 0 3170 4598 385 nf_output/networking/components/component_24.graphml0000644000000000017500000000340415006474363021160 0ustar root 417.267 0.0 0.0 0 24 399.256 0.0 0.0 0 24 -18.011 -18 0.7512 0 4734 5084 24 nf_output/networking/components/component_20.graphml0000644000000000017500000040273515006474363021166 0ustar root 674.409 0.0 0.0 0 20 710.126 0.0 0.0 0 20 696.437 0.0 0.0 0 20 636.143 0.0 0.0 0 20 Nonoxynol-9 CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerophospholipids nan Fatty acids 608.385 0.0 0.0 0 20 659.664 0.0 0.0 0 20 beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0) CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C39H69N3O6/c1-6-7-8-12-34(45)48-28-17-19-39(5)31-18-20-38(4)29(26(2)13-16-33(44)42-24-10-9-22-41-23-11-21-40)14-15-30(38)35(31)37(47-27(3)43)36(46)32(39)25-28/h26,28-32,35-37,41,46H,6-25,40H2,1-5H3,(H,42,44)/t26-,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m1/s1 nan nan nan Steroids nan Terpenoids 608.385 0.0 0.0 0 20 dehydroxynocardamine O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O InChI=1S/C27H48N6O8/c34-22-10-11-23(35)29-18-6-2-8-20-32(40)27(39)15-13-25(37)31-19-7-3-9-21-33(41)26(38)14-12-24(36)30-17-5-1-4-16-28-22/h40-41H,1-21H2,(H,28,34)(H,29,35)(H,30,36)(H,31,37) nan nan nan nan nan Alkaloids 465.378 0.0 0.0 0 20 680.298 0.0 0.0 0 20 570.458 0.0 0.0 0 20 306.562 0.0 0.0 0 20 394.352 0.0 0.0 0 20 498.279 0.0 0.0 0 20 446.089 0.0 0.0 0 20 600.515 0.0 0.0 0 20 Polidocanol CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids 747.969 0.0 0.0 0 20 335.316 0.0 0.0 0 20 262.763 0.0 0.0 0 20 383.572 0.0 0.0 0 20 482.405 0.0 0.0 0 20 326.941 0.0 0.0 0 20 Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4) NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1 nan nan nan Small peptides Dipeptides Amino acids and Peptides 730.447 0.0 0.0 0 20 LRN (known structural isomers: 15; isobaric peaks in run: 0) CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O InChI=1S/C16H31N7O5/c1-8(2)6-9(17)13(25)22-10(4-3-5-21-16(19)20)14(26)23-11(15(27)28)7-12(18)24/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 713.463 0.0 0.0 0 20 762.737 0.0 0.0 0 20 424.213 0.0 0.0 0 20 669.437 0.0 0.0 0 20 247.227 0.0 0.0 0 20 665.906 0.0 0.0 0 20 300.201 0.0 0.0 0 20 cyclo(tyrosyl-prolyl) O=C1C(Cc2ccc(O)cc2)N=C(O)C2CCCN12 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan Amino acids and Peptides 520.332 0.0 0.0 0 20 740.464 0.0 0.0 0 20 635.385 0.0 0.0 0 20 757.487 0.0 0.0 0 20 VNK (known structural isomers: 5; isobaric peaks in run: 0) CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C15H29N5O5/c1-8(2)12(18)14(23)20-10(7-11(17)21)13(22)19-9(15(24)25)5-3-4-6-16/h8-10,12H,3-7,16,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)(H,24,25)/t9-,10-,12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 615.618 0.0 0.0 0 20 lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1) CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1 InChI=1S/C37H65N3O5/c1-6-10-35(43)45-28-17-18-36(4)27(23-28)12-13-29-31-15-14-30(37(31,5)33(24-32(29)36)44-26(3)41)25(2)11-16-34(42)40-22-8-7-20-39-21-9-19-38/h25,27-33,39H,6-24,38H2,1-5H3,(H,40,42)/t25-,27-,28-,29+,30-,31+,32+,33-,36+,37-/m1/s1 nan nan nan Ornithine alkaloids Polyamines Alkaloids 283.669 0.0 0.0 0 20 Spectral Match to Hexaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCO)O InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 696.437 0.0 0.0 0 20 423.744 0.0 0.0 0 20 3-hydroxyhexadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 411.053 0.0 0.0 0 20 WIK (known structural isomers: 17; isobaric peaks in run: 0) CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C23H35N5O4/c1-3-14(2)20(22(30)27-19(23(31)32)10-6-7-11-24)28-21(29)17(25)12-15-13-26-18-9-5-4-8-16(15)18/h4-5,8-9,13-14,17,19-20,26H,3,6-7,10-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t14-,17-,19-,20-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 395.942 0.0 0.0 0 20 HKK (known structural isomers: 2; isobaric peaks in run: 0) NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O InChI=1S/C18H33N7O4/c19-7-3-1-5-14(17(27)25-15(18(28)29)6-2-4-8-20)24-16(26)13(21)9-12-10-22-11-23-12/h10-11,13-15H,1-9,19-21H2,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 591.936 0.0 0.0 0 20 385.007 0.0 0.0 0 20 630.047 0.0 0.0 0 20 ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0) CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C38H67N3O5/c1-6-7-11-35(44)46-29-16-18-37(4)28(24-29)25-33(45-27(3)42)36-31-14-13-30(38(31,5)19-17-32(36)37)26(2)12-15-34(43)41-23-9-8-21-40-22-10-20-39/h26,28-33,36,40H,6-25,39H2,1-5H3,(H,41,43)/t26-,28+,29-,30-,31+,32+,33+,36+,37+,38-/m1/s1 nan nan nan Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids 482.405 0.0 0.0 0 20 621.821 0.0 0.0 0 20 577.809 0.0 0.0 0 20 379.726 0.0 0.0 0 20 3-hydroxyheptadecanoyl alanine [M+Na]+ CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O "InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17(2)20(24)25/h17-18,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 688.52 0.0 0.0 0 20 474.291 0.0 0.0 0 20 371.103 0.0 0.0 0 20 LRH (known structural isomers: 23; isobaric peaks in run: 0) CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O InChI=1S/C18H32N8O4/c1-10(2)6-12(19)15(27)25-13(4-3-5-23-18(20)21)16(28)26-14(17(29)30)7-11-8-22-9-24-11/h8-10,12-14H,3-7,19H2,1-2H3,(H,22,24)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,23)/t12-,13-,14-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 632.438 0.0 0.0 0 20 349.365 0.0 0.0 0 20 438.381 0.0 0.0 0 20 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" nan nan nan Monoterpenoids Monocyclic monoterpenoids Terpenoids 527.546 0.0 0.0 0 20 291.251 0.0 0.0 0 20 571.709 0.0 0.0 0 20 4-aminobutanoic acid_dodecanoic acid CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids 586.189 0.0 0.0 0 20 846.421 0.0 0.0 0 20 MKK (known structural isomers: 2; isobaric peaks in run: 1) CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 483.124 0.0 0.0 0 20 3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+ CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12 "InChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(30)19-27(31)28-18-17-22-21-29-26-16-15-24(32-2)20-25(22)26/h15-16,20-21,23,29-30H,3-14,17-19H2,1-2H3,(H,28,31)" nan nan nan Fatty amides N-acyl amines Fatty acids 496.421 0.0 0.0 0 20 1111.28 0.0 0.0 0 20 869.753 0.0 0.0 0 20 468.389 0.0 0.0 0 20 415.233 0.0 0.0 0 20 Spectral Match to Nonaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 468.366 0.0 0.0 0 20 histamine-C23:1 O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC InChI=1S/C28H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(32)31-24-23-27-29-25-26-30-27/h9-10,25-26H,2-8,11-24H2,1H3,(H,29,30)(H,31,32) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids 239.375 0.0 0.0 0 20 Glutamine-Lysine (known structural isomers: 1; isobaric peaks in run: 4) NCCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O InChI=1S/C11H22N4O4/c12-6-2-1-3-8(11(18)19)15-10(17)7(13)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 1023.61 0.0 0.0 0 20 358.212 0.0 0.0 0 20 404.11 0.0 0.0 0 20 429.431 0.0 0.0 0 20 503.798 0.0 0.0 0 20 Spectral Match to Undecaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 351.698 0.0 0.0 0 20 3-hydroxytridecanoyl valine [M+Na]+ CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C "InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 978.961 0.0 0.0 0 20 314.193 0.0 0.0 0 20 432.28 0.0 0.0 0 20 784.489 0.0 0.0 0 20 652.411 0.0 0.0 0 20 784.49 0.0 0.0 0 20 439.897 0.0 0.0 0 20 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" Organic nitrogen compounds Organonitrogen compounds Oximes Monoterpenoids Monocyclic monoterpenoids Terpenoids 703.755 0.0 0.0 0 20 324.274 0.0 0.0 0 20 933.595 0.0 0.0 0 20 644.404 0.0 0.0 0 20 hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0) C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12 InChI=1S/C39H62O6/c1-6-8-10-11-12-14-16-36(42)44-28-21-23-39(5)32-22-24-38(4)30(27(3)17-20-35(40)41)18-19-31(38)29(32)26-34(33(39)25-28)45-37(43)15-13-9-7-2/h2,27-34H,6,8-26H2,1,3-5H3,(H,40,41)/t27-,28-,29+,30-,31+,32+,33+,34+,38-,39-/m1/s1 nan nan nan nan nan nan 388.254 0.0 0.0 0 20 LKQ (known structural isomers: 7; isobaric peaks in run: 2) CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H33N5O5/c1-10(2)9-11(19)15(24)21-12(5-3-4-8-18)16(25)22-13(17(26)27)6-7-14(20)23/h10-13H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 394.352 0.0 0.0 0 20 679.411 0.0 0.0 0 20 591.359 0.0 0.0 0 20 718.462 0.0 0.0 0 20 321.178 0.0 0.0 0 20 534.233 0.0 0.0 0 20 526.43 0.0 0.0 0 20 476.306 0.0 0.0 0 20 RRQ (known structural isomers: 1; isobaric peaks in run: 3) N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H34N10O5/c18-9(3-1-7-24-16(20)21)13(29)26-10(4-2-8-25-17(22)23)14(30)27-11(15(31)32)5-6-12(19)28/h9-11H,1-8,18H2,(H2,19,28)(H,26,29)(H,27,30)(H,31,32)(H4,20,21,24)(H4,22,23,25)/t9-,10-,11-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 394.352 0.0 0.0 0 20 532.521 0.0 0.0 0 20 544.137 0.0 0.0 0 20 564.358 0.0 0.0 0 20 459.655 0.0 0.0 0 20 Spectral Match to Decaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 454.241 0.0 0.0 0 20 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids -41.971 -41 0.9065 0 6865 6952 20 -239.029 -239 0.9609 0 5367 6952 20 -130.272 -130 0.9767 0 6471 6952 20 -44.053 -44 0.9786 0 6952 7020 20 -88.22 -88 0.9615 0 6952 6737 20 -88.328 -88 0.9728 0 6952 7061 20 -88.305 -88 0.9238 0 6831 7012 20 -132.317 -132 0.9274 0 6693 7012 20 -280.695 -280 0.9158 0 7012 5274 20 -44.22 -44 0.937 0 7012 6942 20 -44.026 -44 0.9879 0 4547 3439 20 -8.513 -8 0.9674 0 3679 3439 20 -21.781 -21 0.9667 0 3439 2820 20 -8.513 -8 0.9393 0 3439 3209 20 -22.381 -22 0.9506 0 3439 4087 20 -30.526 -30 0.9576 0 3439 2606 20 -118.579 -118 0.9574 0 3439 5844 20 -52.539 -52 0.9368 0 3439 1621 20 -13.5 -13 0.964 0 3439 3090 20 -30.525 -30 0.9427 0 3439 4285 20 -104.321 -104 0.9492 0 7041 6873 20 -16.268 -16 0.9448 0 6918 6873 20 -176.488 -176 0.9423 0 5708 6873 20 -44.155 -44 0.9613 0 6957 6873 20 -44.207 -44 0.9882 0 6762 6873 20 -13.5 -13 0.9149 0 2606 2177 20 -87.955 -87 0.9541 0 6596 6928 20 -59.149 -59 0.9836 0 6784 6928 20 -15.26 -15 0.9695 0 6928 6902 20 -255.554 -255 0.9393 0 6928 4762 20 -132.118 -132 0.9351 0 6928 6388 20 -103.521 -103 0.9736 0 6928 6529 20 -29.617 -29 0.9678 0 6928 6855 20 -88.305 -88 0.9697 0 6928 7048 20 -44.091 -44 0.9688 0 6928 7006 20 -220.131 -220 0.9837 0 4475 6805 20 -132.079 -132 0.9902 0 7041 6805 20 -44.026 -44 0.9973 0 6918 6805 20 -104.587 -104 0.9905 0 6248 6805 20 -88.053 -88 0.9963 0 6355 6805 20 -176.105 -176 0.9705 0 7085 6805 20 -16.449 -16 0.949 0 6805 6762 20 -176.105 -176 0.9479 0 6805 5340 20 -44.027 -44 0.998 0 6805 6581 20 -88.052 -88 0.9962 0 6805 6991 20 -31.043 -31 0.9101 0 6177 5819 20 -102.489 -102 0.9266 0 6693 6957 20 -190.314 -190 0.9399 0 6138 6957 20 -220.643 -220 0.9658 0 5708 6957 20 -146.065 -146 0.9378 0 6448 6957 20 -234.209 -234 0.9447 0 5561 6957 20 -14.392 -14 0.9315 0 6942 6957 20 -88.362 -88 0.9682 0 6957 6762 20 -74.037 -74 0.9817 0 6177 6603 20 -102.069 -102 0.9948 0 5854 6603 20 -132.077 -132 0.9282 0 5407 6603 20 -87.334 -87 0.9344 0 6052 6603 20 -44.028 -44 0.9876 0 6389 6603 20 -88.053 -88 0.9881 0 6060 6603 20 -58.15 -58 0.9716 0 6603 6281 20 -138.178 -138 0.9502 0 6603 5340 20 -59.165 -59 0.9258 0 3879 2195 20 -43.799 -43 0.9569 0 906 2195 20 -28.754 -28 0.963 0 3023 2195 20 -14.616 -14 0.9901 0 2195 2631 20 -73.164 -73 0.9134 0 2195 4247 20 -15.311 -15 0.945 0 2195 1493 20 -42.803 -42 0.9667 0 2195 3398 20 -45.136 -45 0.9345 0 2195 3541 20 -44.029 -44 0.9574 0 5407 4614 20 0.0 0 0.978 0 4616 4614 20 0.0 0 0.907 0 4619 4614 20 -73.43 -73 0.9329 0 6596 6179 20 -132.552 -132 0.9232 0 3879 6179 20 -117.339 -117 0.9152 0 6817 6179 20 -87.91 -87 0.961 0 6179 6737 20 -131.72 -131 0.9087 0 6693 5561 20 -43.895 -43 0.9283 0 6138 5561 20 -13.566 -13 0.9495 0 5708 5561 20 -88.144 -88 0.9239 0 6448 5561 20 -16.658 -16 0.907 0 5561 5274 20 -219.817 -219 0.9248 0 5561 6942 20 -28.806 -28 0.9695 0 6596 6784 20 -43.889 -43 0.97 0 6784 6902 20 -88.207 -88 0.9441 0 6784 6281 20 -72.969 -72 0.954 0 6784 6388 20 -44.372 -44 0.9746 0 6784 6529 20 -14.326 -14 0.9536 0 6784 6737 20 -147.454 -147 0.9681 0 6784 7048 20 -103.24 -103 0.964 0 6784 7006 20 -29.532 -29 0.9588 0 6784 6855 20 -176.26 -176 0.9422 0 6596 7048 20 -44.214 -44 0.9803 0 7006 7048 20 -203.832 -203 0.9577 0 6471 7048 20 -29.507 -29 0.9506 0 7020 7048 20 -117.922 -117 0.9715 0 6855 7048 20 -191.826 -191 0.9767 0 6529 7048 20 -103.565 -103 0.9537 0 6902 7048 20 -30.411 -30 0.9436 0 3879 3023 20 -14.138 -14 0.9798 0 3023 2631 20 -44.41 -44 0.9432 0 3023 4247 20 -14.049 -14 0.9782 0 3023 3398 20 -44.065 -44 0.9455 0 3023 1493 20 -28.488 -28 0.9233 0 906 1493 20 -232.046 -232 0.9121 0 6817 4376 20 -14.016 -14 0.9856 0 5854 6060 20 -94.151 -94 0.9532 0 4475 6060 20 -44.024 -44 0.9238 0 5407 6060 20 -14.039 -14 0.9288 0 5833 6060 20 0.719 0 0.943 0 6052 6060 20 -44.025 -44 0.9896 0 6389 6060 20 -29.903 -29 0.9745 0 6060 6281 20 -45.141 -45 0.9368 0 6060 6388 20 -65.807 -65 0.9583 0 4547 2820 20 -30.294 -30 0.9369 0 3679 2820 20 -88.292 -88 0.9609 0 4980 2820 20 -44.162 -44 0.9821 0 4087 2820 20 -8.745 -8 0.9339 0 2606 2820 20 -8.281 -8 0.9402 0 3090 2820 20 -140.36 -140 0.9367 0 5844 2820 20 -52.306 -52 0.9341 0 2820 4285 20 -45.326 -45 0.9253 0 3879 4846 20 -44.549 -44 0.9394 0 3879 2631 20 -16.362 -16 0.9358 0 3879 3398 20 -14.029 -14 0.9504 0 3879 3541 20 -58.017 -58 0.9604 0 3879 5104 20 -13.999 -13 0.954 0 3879 4247 20 -30.215 -30 0.9401 0 3879 4546 20 -35.513 -35 0.9612 0 4547 3679 20 -17.026 -17 0.9343 0 3679 3209 20 -61.052 -61 0.9228 0 3679 1621 20 -39.039 -39 0.949 0 3679 2606 20 -22.013 -22 0.9841 0 3679 3090 20 -22.012 -22 0.9718 0 3679 4285 20 -110.066 -110 0.9375 0 3679 5844 20 -327.357 -327 0.9221 0 5367 7061 20 -218.6 -218 0.9485 0 6471 7061 20 -44.275 -44 0.9681 0 7020 7061 20 -30.028 -30 0.9375 0 5656 5162 20 -44.153 -44 0.9219 0 5162 5833 20 -57.526 -57 0.9642 0 4547 3090 20 -4.987 -4 0.9316 0 3209 3090 20 -17.026 -17 0.9535 0 2606 3090 20 -132.079 -132 0.9297 0 3090 5844 20 -39.039 -39 0.9325 0 3090 1621 20 -44.025 -44 0.974 0 3090 4285 20 -44.024 -44 0.9358 0 701 1493 20 -44.085 -44 0.9694 0 6831 6942 20 -88.097 -88 0.9794 0 6693 6942 20 -175.922 -175 0.9063 0 6138 6942 20 -206.251 -206 0.9262 0 5708 6942 20 -131.673 -131 0.9367 0 6448 6942 20 -236.475 -236 0.9223 0 6942 5274 20 -16.532 -16 0.9424 0 1287 2004 20 -60.826 -60 0.9219 0 592 2004 20 -132.079 -132 0.9545 0 2004 5340 20 -176.105 -176 0.9453 0 2004 6014 20 -132.078 -132 0.9902 0 4475 6355 20 -220.132 -220 0.9877 0 7041 6355 20 -132.079 -132 0.9942 0 6918 6355 20 -16.534 -16 0.9897 0 6248 6355 20 -88.052 -88 0.9506 0 6355 5340 20 -44.026 -44 0.9976 0 6355 6581 20 -176.105 -176 0.9921 0 6355 6991 20 -264.158 -264 0.9662 0 6355 7085 20 -71.604 -71 0.949 0 6355 6762 20 -352.21 -352 0.9656 0 4475 7041 20 -148.528 -148 0.9452 0 7041 6762 20 -88.053 -88 0.9952 0 7041 6918 20 -44.026 -44 0.9641 0 7041 7085 20 -236.666 -236 0.9748 0 7041 6248 20 -176.106 -176 0.9867 0 7041 6581 20 -44.027 -44 0.9945 0 7041 6991 20 -74.552 -74 0.94 0 4547 2606 20 -22.013 -22 0.9701 0 3209 2606 20 -22.013 -22 0.9741 0 2606 1621 20 -61.051 -61 0.9341 0 2606 4285 20 -13.501 -13 0.939 0 4547 4285 20 -39.038 -39 0.9267 0 3209 4285 20 -88.054 -88 0.9199 0 5844 4285 20 -83.064 -83 0.9174 0 4285 1621 20 -43.909 -43 0.9553 0 6596 6817 20 -88.137 -88 0.9541 0 7006 6817 20 -29.429 -29 0.9339 0 6817 6737 20 -14.429 -14 0.9467 0 6817 6855 20 -154.712 -154 0.9601 0 5407 1287 20 -44.294 -44 0.9629 0 1287 592 20 -308.183 -308 0.9754 0 4475 6991 20 -44.026 -44 0.9971 0 6918 6991 20 -192.639 -192 0.9815 0 6248 6991 20 -88.053 -88 0.9701 0 7085 6991 20 -132.079 -132 0.9935 0 6991 6581 20 -30.497 -30 0.918 0 5656 5104 20 -12.691 -12 0.9486 0 4846 5104 20 -19.634 -19 0.9312 0 4762 5104 20 -27.802 -27 0.9382 0 5104 4546 20 -44.018 -44 0.9349 0 5104 4247 20 -74.379 -74 0.9085 0 5104 3398 20 -72.046 -72 0.9401 0 5104 3541 20 -43.188 -43 0.9095 0 5656 4846 20 -59.355 -59 0.9552 0 4846 3541 20 -31.327 -31 0.9497 0 4846 4247 20 -15.111 -15 0.957 0 4846 4546 20 -6.943 -6 0.95 0 4846 4762 20 -8.168 -8 0.9715 0 4762 4546 20 -43.955 -43 0.9278 0 5441 4546 20 -46.577 -46 0.9066 0 3398 4546 20 -74.764 -74 0.9063 0 2631 4546 20 -44.244 -44 0.9523 0 3541 4546 20 -16.216 -16 0.9912 0 4546 4247 20 -60.475 -60 0.9467 0 6918 6762 20 -132.281 -132 0.9516 0 5708 6762 20 -88.138 -88 0.9538 0 6248 6762 20 -192.554 -192 0.945 0 7085 6762 20 -27.578 -27 0.9501 0 6762 6581 20 -44.424 -44 0.9165 0 4417 5274 20 -104.977 -104 0.9129 0 4417 6138 20 -73.708 -73 0.9764 0 7006 6855 20 -85.91 -85 0.9482 0 6471 6855 20 -88.415 -88 0.9459 0 7020 6855 20 -14.357 -14 0.9479 0 6855 6902 20 -73.904 -73 0.9855 0 6855 6529 20 -43.858 -43 0.9616 0 6855 6737 20 0.719 0 0.9319 0 6062 6052 20 -44.012 -44 0.9621 0 6831 6693 20 -192.39 -192 0.9034 0 6831 5274 20 -162.166 -162 0.9175 0 6831 5708 20 -87.588 -87 0.9316 0 6831 6448 20 -148.378 -148 0.9142 0 6693 5274 20 -118.154 -118 0.9226 0 6693 5708 20 -43.576 -43 0.9197 0 6693 6448 20 -24.384 -24 0.9692 0 4762 4247 20 -30.361 -30 0.9263 0 3398 4247 20 -58.548 -58 0.9262 0 2631 4247 20 -28.028 -28 0.9493 0 3541 4247 20 -44.116 -44 0.9457 0 6902 6978 20 -116.079 -116 0.9103 0 3689 5992 20 -59.942 -59 0.9243 0 6448 5992 20 -21.645 -21 0.9462 0 4547 4087 20 -44.13 -44 0.9739 0 4980 4087 20 -52.611 -52 0.9403 0 4087 5172 20 -96.198 -96 0.9469 0 4087 5844 20 -28.187 -28 0.9739 0 3398 2631 20 -58.114 -58 0.9247 0 3398 1493 20 -2.333 -2 0.9226 0 3398 3541 20 -15.86 -15 0.9568 0 5656 5407 20 -30.008 -30 0.9243 0 5854 5407 20 -44.029 -44 0.9621 0 5407 4616 20 -44.029 -44 0.9293 0 5407 4619 20 -88.049 -88 0.9574 0 5407 6389 20 -176.209 -176 0.9426 0 7006 6388 20 -44.422 -44 0.9655 0 6052 6388 20 1.116 1 0.9389 0 6389 6388 20 -87.649 -87 0.9385 0 5441 6388 20 -116.858 -116 0.955 0 6388 6902 20 -29.927 -29 0.9431 0 2631 1493 20 -72.695 -72 0.9464 0 6596 6902 20 -15.566 -15 0.9753 0 6596 6529 20 -150.809 -150 0.9511 0 5367 6737 20 -42.052 -42 0.958 0 6471 6737 20 -132.273 -132 0.9468 0 7020 6737 20 -30.046 -30 0.9482 0 6529 6737 20 -30.966 -30 0.9461 0 4547 5172 20 -8.481 -8 0.9584 0 4980 5172 20 -43.587 -43 0.9297 0 5844 5172 20 -13.297 -13 0.9595 0 6177 6052 20 -14.735 -14 0.9332 0 5854 6052 20 -14.758 -14 0.9763 0 5833 6052 20 -29.184 -29 0.9431 0 6052 6281 20 -43.306 -43 0.9407 0 6052 6389 20 -28.032 -28 0.9812 0 6177 5854 20 -30.009 -30 0.9744 0 6177 6389 20 -15.887 -15 0.9594 0 6177 6281 20 -28.055 -28 0.9426 0 6177 5833 20 -147.612 -147 0.9799 0 7006 6529 20 -152.033 -152 0.9469 0 4762 6529 20 -12.006 -12 0.9721 0 6471 6529 20 -88.261 -88 0.9575 0 6529 6902 20 -283.082 -283 0.9362 0 5367 7020 20 -108.757 -108 0.9499 0 5367 6471 20 -58.041 -58 0.9848 0 5854 6389 20 -43.919 -43 0.9719 0 5854 6281 20 -22.485 -22 0.9401 0 4547 4980 20 -52.068 -52 0.9475 0 4980 5844 20 -14.125 -14 0.936 0 5656 5833 20 -43.942 -43 0.9578 0 5833 6281 20 -14.122 -14 0.9788 0 6389 6281 20 -44.019 -44 0.9203 0 2479 3689 20 -176.021 -176 0.9175 0 3689 6448 20 -52.412 -52 0.9324 0 4762 3541 20 -104.802 -104 0.9343 0 6448 5274 20 -115.544 -115 0.9879 0 4475 6248 20 -148.613 -148 0.9834 0 6918 6248 20 -71.518 -71 0.9528 0 6248 5340 20 -280.692 -280 0.9607 0 6248 7085 20 -60.56 -60 0.9906 0 6248 6581 20 -27.424 -27 0.9322 0 2766 3541 20 -30.52 -30 0.9268 0 2631 3541 20 -22.683 -22 0.9253 0 6138 5844 20 -30.329 -30 0.9353 0 6138 5708 20 -42.537 -42 0.9054 0 6138 6445 20 -44.026 -44 0.9598 0 4475 5340 20 -44.026 -44 0.9721 0 6014 5340 20 -132.078 -132 0.9545 0 5340 6581 20 -52.539 -52 0.9305 0 4547 3209 20 -264.157 -264 0.979 0 4475 6918 20 -88.053 -88 0.9949 0 6918 6581 20 -132.079 -132 0.9675 0 6918 7085 20 -308.184 -308 0.9425 0 7085 6014 20 -220.132 -220 0.9695 0 7085 6581 20 -14.707 -14 0.9557 0 7006 7020 20 -59.351 -59 0.9545 0 7006 6902 20 -159.618 -159 0.9562 0 7006 6471 20 -100.267 -100 0.9456 0 6471 6902 20 -138.176 -138 0.9655 0 4475 6389 20 -176.104 -176 0.9876 0 4475 6581 20 0.0 0 0.9226 0 4616 4619 20 -44.026 -44 0.9804 0 3209 1621 20 -174.325 -174 0.9756 0 6471 7020 20 -74.578 -74 0.9289 0 5708 6448 20 nf_output/networking/components/component_256.graphml0000644000000000017500000000340615006474363021251 0ustar root 393.308 0.0 0.0 0 256 365.277 0.0 0.0 0 256 -28.031 -28 0.869 0 3976 4595 256 nf_output/networking/components/component_114.graphml0000644000000000017500000000340715006474363021243 0ustar root 626.202 0.0 0.0 0 114 584.205 0.0 0.0 0 114 -41.997 -41 0.7243 0 6736 6845 114 nf_output/networking/components/component_279.graphml0000644000000000017500000000677615006474363021273 0ustar root 228.159 0.0 0.0 0 279 251.17 0.0 0.0 0 279 MoNA:765095 Lidocaine-N-Oxide CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-] InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan nan 235.167 0.0 0.0 0 279 -7.008 -7 0.7084 0 461 547 279 -16.003 -16 0.8202 0 751 547 279 nf_output/networking/components/component_110.graphml0000644000000000017500000000340015006474363021230 0ustar root 268.19 0.0 0.0 0 110 280.19 0.0 0.0 0 110 -12.0 -12 0.8671 0 1221 992 110 nf_output/networking/components/component_275.graphml0000644000000000017500000000433215006474363021251 0ustar root 266.107 0.0 0.0 0 275 250.112 0.0 0.0 0 275 204.124 0.0 0.0 0 275 -15.995 -15 0.9077 0 734 966 275 -45.988 -45 0.741 0 734 218 275 nf_output/networking/components/component_118.graphml0000644000000000017500000000340115006474363021241 0ustar root 239.127 0.0 0.0 0 118 257.138 0.0 0.0 0 118 -18.011 -18 0.7961 0 590 842 118 nf_output/networking/components/component_281.graphml0000644000000000017500000000340615006474363021247 0ustar root 326.123 0.0 0.0 0 281 354.21 0.0 0.0 0 281 -28.087 -28 0.7032 0 3579 2811 281 nf_output/networking/components/component_14.graphml0000644000000000017500000000715215006474363021163 0ustar root 242.281 0.0 0.0 0 14 204.123 0.0 0.0 0 14 289.146 0.0 0.0 0 14 291.126 0.0 0.0 0 14 371.225 0.0 0.0 0 14 187.096 0.0 0.0 0 14 -38.158 -38 0.7965 0 217 676 14 -87.003 -87 0.7305 0 217 1483 14 -1.98 -1 0.7259 0 1457 1483 14 -104.03 -104 0.744 0 119 1483 14 -80.099 -80 0.8432 0 4109 1483 14 nf_output/networking/components/component_262.graphml0000644000000000017500000000611015006474363021241 0ustar root 452.394 0.0 0.0 0 262 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 570.458 0.0 0.0 0 262 -118.064 -118 0.887 0 5663 6610 262 nf_output/networking/components/component_292.graphml0000644000000000017500000000733515006474363021256 0ustar root 289.089 0.0 0.0 0 292 377.142 0.0 0.0 0 292 275.11 0.0 0.0 0 292 407.189 0.0 0.0 0 292 319.136 0.0 0.0 0 292 -13.979 -13 0.8543 0 1109 1445 292 -88.053 -88 0.824 0 1445 4224 292 -102.032 -102 0.8143 0 1109 4224 292 -58.006 -58 0.773 0 2625 4224 292 -132.079 -132 0.7994 0 4865 1109 292 -44.026 -44 0.8061 0 1109 2625 292 nf_output/networking/components/component_296.graphml0000644000000000017500000000434615006474363021261 0ustar root 314.211 0.0 0.0 0 296 332.225 0.0 0.0 0 296 348.217 0.0 0.0 0 296 -18.014 -18 0.8748 0 2966 2487 296 -15.992 -15 0.7579 0 3408 2966 296 nf_output/networking/components/component_10.graphml0000644000000000017500000000761715006474363021165 0ustar root 366.206 0.0 0.0 0 10 191.085 0.0 0.0 0 10 203.034 0.0 0.0 0 10 307.132 0.0 0.0 0 10 321.148 0.0 0.0 0 10 337.087 0.0 0.0 0 10 -59.074 -59 0.826 0 2213 3980 10 -45.058 -45 0.8613 0 2681 3980 10 -29.119 -29 0.7539 0 3112 3980 10 -130.063 -130 0.7597 0 2681 141 10 -134.053 -134 0.783 0 209 3112 10 -14.016 -14 0.9004 0 2213 2681 10 nf_output/networking/components/component_103.graphml0000644000000000017500000000433715006474363021244 0ustar root 263.21 0.0 0.0 0 103 277.103 0.0 0.0 0 103 237.071 0.0 0.0 0 103 -13.893 -13 0.7092 0 1149 916 103 -40.032 -40 0.7846 0 1149 560 103 nf_output/networking/components/component_18.graphml0000644000000000017500000000340415006474363021163 0ustar root 556.231 0.0 0.0 0 18 525.219 0.0 0.0 0 18 -31.012 -31 0.7363 0 6384 6536 18 nf_output/networking/components/component_107.graphml0000644000000000017500000000340715006474363021245 0ustar root 493.214 0.0 0.0 0 107 475.285 0.0 0.0 0 107 -17.929 -17 0.8179 0 6164 6002 107 nf_output/networking/components/component_33.graphml0000644000000000017500000005445215006474363021171 0ustar root 380.191 0.0 0.0 0 33 277.113 0.0 0.0 0 33 3-hydroxybutyroyl 3-methoxytyramine [M+Na]+ COc1cc(CCNC(=O)CC(C)O)ccc1O "InChI=1S/C13H19NO4/c1-9(15)7-13(17)14-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H,14,17)" nan nan nan Tyrosine alkaloids Phenylethylamines Alkaloids 259.117 0.0 0.0 0 33 322.186 0.0 0.0 0 33 580.296 0.0 0.0 0 33 449.201 0.0 0.0 0 33 345.154 0.0 0.0 0 33 466.228 0.0 0.0 0 33 535.238 0.0 0.0 0 33 494.259 0.0 0.0 0 33 666.333 0.0 0.0 0 33 363.164 0.0 0.0 0 33 294.154 0.0 0.0 0 33 408.223 0.0 0.0 0 33 552.265 0.0 0.0 0 33 638.302 0.0 0.0 0 33 -200.105 -200 0.9014 0 4306 6713 33 -86.037 -86 0.9795 0 4306 5821 33 -69.01 -69 0.9598 0 4306 5622 33 -258.111 -258 0.876 0 4306 6883 33 -172.074 -172 0.959 0 4306 6522 33 -114.068 -114 0.8912 0 4306 6168 33 -86.037 -86 0.9449 0 4306 1571 33 -17.027 -17 0.9699 0 4306 3902 33 -155.047 -155 0.9042 0 4306 6453 33 -103.078 -103 0.9403 0 4306 1140 33 -189.115 -189 0.9059 0 5821 1140 33 -17.041 -17 0.9657 0 1571 1140 33 -172.088 -172 0.9258 0 1140 5622 33 -361.189 -361 0.8024 0 1140 6883 33 -275.152 -275 0.8746 0 1140 6522 33 -68.041 -68 0.8158 0 1140 3316 33 -86.051 -86 0.9691 0 1140 3902 33 -258.125 -258 0.8629 0 1140 6453 33 -45.073 -45 0.7961 0 1140 2706 33 -86.037 -86 0.8564 0 875 3316 33 -28.032 -28 0.8384 0 1571 2706 33 -213.052 -213 0.7272 0 6453 2706 33 -86.037 -86 0.809 0 6945 6713 33 -172.073 -172 0.8352 0 4882 6713 33 -114.068 -114 0.9317 0 5821 6713 33 -86.037 -86 0.8684 0 6168 6713 33 -58.006 -58 0.8714 0 6883 6713 33 -45.058 -45 0.8686 0 6453 6713 33 -28.031 -28 0.947 0 6522 6713 33 -17.027 -17 0.974 0 5821 5622 33 -155.047 -155 0.9047 0 1571 5622 33 -104.047 -104 0.9372 0 5622 3316 33 -86.037 -86 0.9745 0 5622 3902 33 -103.064 -103 0.9694 0 5622 6522 33 -86.037 -86 0.9309 0 5622 6453 33 -45.058 -45 0.9171 0 5622 6168 33 -189.101 -189 0.9068 0 5622 6883 33 -18.01 -18 0.9088 0 3902 3316 33 -172.074 -172 0.9072 0 5821 1571 33 -103.064 -103 0.9609 0 5821 3902 33 -86.037 -86 0.9878 0 5821 6522 33 -69.01 -69 0.9202 0 5821 6453 33 -28.031 -28 0.9185 0 5821 6168 33 -172.074 -172 0.9184 0 5821 6883 33 -131.095 -131 0.8288 0 6945 6453 33 -127.015 -127 0.8411 0 4882 6453 33 -17.027 -17 0.9334 0 6453 6522 33 -172.074 -172 0.9248 0 6453 3902 33 -86.036 -86 0.829 0 4882 6168 33 -200.105 -200 0.8101 0 1571 6168 33 -144.043 -144 0.8529 0 6168 6883 33 -58.006 -58 0.9148 0 6168 6522 33 -131.095 -131 0.8723 0 6168 3902 33 -69.01 -69 0.9558 0 1571 3902 33 -275.138 -275 0.8707 0 6883 3902 33 -189.101 -189 0.9423 0 3902 6522 33 -114.069 -114 0.8545 0 4882 1571 33 -258.111 -258 0.8683 0 1571 6522 33 -230.079 -230 0.8234 0 4882 6883 33 -86.037 -86 0.9265 0 6883 6522 33 nf_output/networking/components/component_128.graphml0000644000000000017500000001341515006474363021250 0ustar root 663.453 0.0 0.0 0 128 isoursocholic-acid_3-methylbut-2-enoyl-chloride_butyryl-chloride_4-aminobutanoic-acid-[Bile-acid] (known structural isomers: 185; isobaric peaks in run: 0) CCCC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCCC(=O)O)CC[C@H]3[C@H]12 InChI=1S/C37H59NO8/c1-7-9-33(43)46-29-20-24-19-25(45-34(44)18-22(2)3)15-16-36(24,5)28-21-30(39)37(6)26(12-13-27(37)35(28)29)23(4)11-14-31(40)38-17-8-10-32(41)42/h18,23-30,35,39H,7-17,19-21H2,1-6H3,(H,38,40)(H,41,42)/t23-,24+,25+,26-,27+,28+,29+,30+,35+,36+,37-/m1/s1 nan nan nan Steroids Cholane steroids Terpenoids 680.48 0.0 0.0 0 128 cholic_acid_L-isoleucine_L-valine_Acetic-anhydride (known structural isomers: 2; isobaric peaks in run: 3) CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@H](C(=O)O)C(C)C InChI=1S/C37H62N2O8/c1-9-20(4)33(34(44)39-32(19(2)3)35(45)46)38-30(43)13-10-21(5)25-11-12-26-31-27(18-29(42)37(25,26)8)36(7)15-14-24(47-22(6)40)16-23(36)17-28(31)41/h19-21,23-29,31-33,41-42H,9-18H2,1-8H3,(H,38,43)(H,39,44)(H,45,46)/t20-,21+,23-,24+,25+,26-,27-,28+,29-,31-,32-,33-,36-,37+/m0/s1 nan nan nan Steroids Cholestane steroids Terpenoids 708.511 0.0 0.0 0 128 3a,7a,12a-C23-amine-stearoyl-chloride_fumaroyl-dichloride (known structural isomers: 5; isobaric peaks in run: 0) CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)/C=C/C(=O)Cl)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCN)CC[C@@H]12 InChI=1S/C45H76ClNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41(50)52-34-25-27-44(3)33(29-34)30-38(53-42(51)24-23-40(46)49)43-36-22-21-35(32(2)26-28-47)45(36,4)39(48)31-37(43)44/h23-24,32-39,43,48H,5-22,25-31,47H2,1-4H3/b24-23+/t32-,33+,34-,35-,36+,37+,38-,39+,43+,44+,45-/m1/s1 nan nan nan Steroids Cholestane steroids Terpenoids -17.027 -17 0.8607 0 6963 6940 128 -45.058 -45 0.8867 0 7013 6940 128 -28.031 -28 0.9198 0 6963 7013 128 nf_output/networking/components/component_37.graphml0000644000000000017500000001026115006474363021163 0ustar root 385.206 0.0 0.0 0 37 435.195 0.0 0.0 0 37 371.233 0.0 0.0 0 37 302.196 0.0 0.0 0 37 449.175 0.0 0.0 0 37 328.191 0.0 0.0 0 37 -63.969 -63 0.7639 0 4433 5615 37 -63.962 -63 0.9352 0 4110 5376 37 -132.999 -132 0.7201 0 2077 5376 37 -13.98 -13 0.7093 0 5376 5615 37 -69.037 -69 0.7102 0 4110 2077 37 -43.042 -43 0.8737 0 4110 2855 37 -120.984 -120 0.7405 0 2855 5615 37 nf_output/networking/components/component_249.graphml0000644000000000017500000000340315006474363021250 0ustar root 252.253 0.0 0.0 0 249 349.183 0.0 0.0 0 249 -96.93 -96 0.7098 0 730 3451 249 nf_output/networking/components/component_141.graphml0000644000000000017500000000703715006474363021246 0ustar root 226.882 0.0 0.0 0 141 181.157 0.0 0.0 0 141 237.221 0.0 0.0 0 141 Spectral Match to cis-9-Hexadecenoic acid from NIST14 CCCCCC/C=C\\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids -10.339 -10 0.836 0 577 398 141 -56.064 -56 0.7993 0 74 577 141 nf_output/networking/components/component_228.graphml0000644000000000017500000002031315006474363021244 0ustar root 978.693 0.0 0.0 0 228 1053.76 0.0 0.0 0 228 942.633 0.0 0.0 0 228 862.609 0.0 0.0 0 228 920.651 0.0 0.0 0 228 1285.93 0.0 0.0 0 228 937.677 0.0 0.0 0 228 1169.85 0.0 0.0 0 228 -116.084 -116 0.9002 0 7125 7153 228 -509.351 -509 0.8862 0 7153 5953 228 -451.309 -451 0.813 0 7153 6425 228 -393.266 -393 0.8393 0 7153 6742 228 -58.042 -58 0.8981 0 7153 7144 228 -335.225 -335 0.8222 0 7125 6425 228 -393.267 -393 0.8344 0 7144 6425 228 -58.042 -58 0.8106 0 6425 5953 228 -116.085 -116 0.7071 0 6425 6903 228 -58.043 -58 0.7789 0 6425 6742 228 -390.789 -390 0.7494 0 7125 5972 228 -393.267 -393 0.8614 0 7125 5953 228 -277.182 -277 0.7979 0 7125 6742 228 -219.14 -219 0.7347 0 7125 6903 228 -58.042 -58 0.9187 0 7125 7144 228 -451.309 -451 0.8566 0 7144 5953 228 -277.182 -277 0.7705 0 7144 6903 228 -335.224 -335 0.8138 0 7144 6742 228 -174.127 -174 0.7385 0 5953 6903 228 -116.085 -116 0.8915 0 5953 6742 228 nf_output/networking/components/component_307.graphml0000644000000000017500000000340615006474363021246 0ustar root 331.18 0.0 0.0 0 307 293.044 0.0 0.0 0 307 -38.136 -38 0.7453 0 1506 2921 307 nf_output/networking/components/component_56.graphml0000644000000000017500000010762015006474363021172 0ustar root 449.276 0.0 0.0 0 56 841.289 0.0 0.0 0 56 359.228 0.0 0.0 0 56 300.217 0.0 0.0 0 56 233.149 0.0 0.0 0 56 Spectral Match to Thr-Leu from NIST14 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 358.27 0.0 0.0 0 56 403.255 0.0 0.0 0 56 360.747 0.0 0.0 0 56 958.521 0.0 0.0 0 56 346.197 0.0 0.0 0 56 426.203 0.0 0.0 0 56 Spectral Match to Tyr-Pro-Phe from NIST14 nan nan nan nan nan nan nan nan 457.338 0.0 0.0 0 56 290.171 0.0 0.0 0 56 332.191 0.0 0.0 0 56 401.276 0.0 0.0 0 56 603.387 0.0 0.0 0 56 408.023 0.0 0.0 0 56 415.233 0.0 0.0 0 56 279.171 0.0 0.0 0 56 Spectral Match to Leu-Phe from NIST14 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 403.218 0.0 0.0 0 56 417.214 0.0 0.0 0 56 431.25 0.0 0.0 0 56 346.122 0.0 0.0 0 56 514.303 0.0 0.0 0 56 316.384 0.0 0.0 0 56 443.25 0.0 0.0 0 56 336.156 0.0 0.0 0 56 318.166 0.0 0.0 0 56 401.218 0.0 0.0 0 56 582.15 0.0 0.0 0 56 536.163 0.0 0.0 0 56 267.133 0.0 0.0 0 56 Spectral Match to Thr-Phe from NIST14 C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 nan nan nan Small peptides Dipeptides Amino acids and Peptides 521.297 0.0 0.0 0 56 700.247 0.0 0.0 0 56 444.985 0.0 0.0 0 56 442.199 0.0 0.0 0 56 376.507 0.0 0.0 0 56 320.16 0.0 0.0 0 56 345.797 0.0 0.0 0 56 403.255 0.0 0.0 0 56 613.353 0.0 0.0 0 56 548.287 0.0 0.0 0 56 465.25 0.0 0.0 0 56 571.324 0.0 0.0 0 56 374.229 0.0 0.0 0 56 698.731 0.0 0.0 0 56 415.234 0.0 0.0 0 56 415.291 0.0 0.0 0 56 392.243 0.0 0.0 0 56 598.319 0.0 0.0 0 56 579.255 0.0 0.0 0 56 378.203 0.0 0.0 0 56 775.987 0.0 0.0 0 56 668.366 0.0 0.0 0 56 431.251 0.0 0.0 0 56 373.817 0.0 0.0 0 56 -46.021 -46 0.8427 0 4796 5628 56 -41.253 -41 0.7816 0 4838 5628 56 -72.021 -72 0.7831 0 5628 6365 56 -18.026 -18 0.8433 0 5628 5328 56 -170.105 -170 0.796 0 5628 1215 56 -219.09 -219 0.7992 0 5628 6947 56 -75.026 -75 0.7818 0 5108 3334 56 -17.93 -17 0.7633 0 5108 4791 56 -23.837 -23 0.8045 0 5108 5514 56 -57.031 -57 0.763 0 3830 2073 56 -58.053 -58 0.8296 0 3707 2013 56 -21.046 -21 0.8335 0 1215 2013 56 -179.547 -179 0.765 0 6039 2013 56 -141.08 -141 0.7832 0 4173 531 56 -33.984 -33 0.8871 0 979 531 56 -85.017 -85 0.8059 0 2604 531 56 -99.042 -99 0.782 0 531 2962 56 -41.886 -41 0.7693 0 3707 2486 56 -79.099 -79 0.9295 0 3707 1215 56 -99.068 -99 0.8859 0 3707 5716 56 -27.995 -27 0.8991 0 4796 5328 56 -44.363 -44 0.7857 0 2486 3840 56 -15.76 -15 0.8297 0 4188 3840 56 -55.079 -55 0.797 0 4765 3337 56 -48.0 -48 0.9292 0 4250 5228 56 -15.996 -15 0.8116 0 5513 5228 56 -49.696 -49 0.7654 0 5228 4188 56 -90.047 -90 0.8341 0 5228 3093 56 -33.96 -33 0.8203 0 5228 4538 56 -14.088 -14 0.7632 0 5716 5524 56 -42.02 -42 0.7753 0 1478 2962 56 -41.626 -41 0.7758 0 4163 2962 56 -14.025 -14 0.8516 0 2604 2962 56 -41.974 -41 0.8003 0 4765 5524 56 -71.62 -71 0.8081 0 4163 2073 56 -113.094 -113 0.8115 0 5055 2073 56 -14.187 -14 0.8256 0 2486 2073 56 -113.274 -113 0.7714 0 4838 6365 56 -23.227 -23 0.8128 0 4838 5328 56 -128.852 -128 0.8247 0 4838 1215 56 -58.154 -58 0.8479 0 4838 3438 56 -34.206 -34 0.7728 0 4838 4163 56 -50.017 -50 0.81 0 5815 5049 56 -12.038 -12 0.8214 0 979 1215 56 -39.011 -39 0.7716 0 4250 5081 56 -57.433 -57 0.8587 0 4163 5328 56 -354.125 -354 0.8234 0 3334 6994 56 -190.041 -190 0.9041 0 3334 6455 56 -236.028 -236 0.8082 0 3334 6724 56 -113.085 -113 0.8367 0 6329 4760 56 -33.984 -33 0.9774 0 6329 6512 56 -57.021 -57 0.9006 0 6329 6675 56 -99.069 -99 0.7865 0 6329 5050 56 -16.721 -16 0.8559 0 1910 2486 56 -75.859 -75 0.817 0 2486 4538 56 -60.123 -60 0.7996 0 2486 4188 56 -42.047 -42 0.8744 0 4250 3093 56 -15.996 -15 0.8535 0 2653 3093 56 -147.084 -147 0.7648 0 5815 2604 56 -23.015 -23 0.7871 0 4250 4760 56 -147.069 -147 0.7931 0 6512 4760 56 -14.016 -14 0.941 0 4760 5050 56 -45.987 -45 0.8793 0 6455 6724 56 -118.097 -118 0.8572 0 6994 6724 56 -164.084 -164 0.9109 0 6455 6994 56 -95.116 -95 0.7839 0 5514 3438 56 -15.736 -15 0.8807 0 4188 4538 56 -28.02 -28 0.773 0 4163 3327 56 -12.036 -12 0.7673 0 5055 4795 56 -198.119 -198 0.7713 0 6812 5050 56 -23.037 -23 0.887 0 6675 6512 56 -23.948 -23 0.7909 0 4163 3438 56 -81.382 -81 0.7651 0 5329 3438 56 -164.021 -164 0.7645 0 6709 5050 56 -14.04 -14 0.8104 0 4250 4538 56 -14.68 -14 0.7925 0 4163 4470 56 nf_output/networking/components/component_52.graphml0000644000000000017500000000432415006474363021163 0ustar root 213.148 0.0 0.0 0 52 241.18 0.0 0.0 0 52 241.178 0.0 0.0 0 52 -28.032 -28 0.7477 0 665 266 52 -28.03 -28 0.8276 0 266 664 52 nf_output/networking/components/component_196.graphml0000644000000000017500000000340615006474363021254 0ustar root 427.251 0.0 0.0 0 196 261.114 0.0 0.0 0 196 -166.137 -166 0.7664 0 901 5250 196 nf_output/networking/components/component_166.graphml0000644000000000017500000000666615006474363021264 0ustar root 255.055 0.0 0.0 0 166 439.238 0.0 0.0 0 166 154.992 0.0 0.0 0 166 271.086 0.0 0.0 0 166 411.206 0.0 0.0 0 166 -100.063 -100 0.8094 0 5 803 166 -16.031 -16 0.8559 0 1012 803 166 -156.151 -156 0.7519 0 803 4946 166 -184.183 -184 0.7334 0 803 5476 166 -168.152 -168 0.7552 0 1012 5476 166 nf_output/networking/components/component_162.graphml0000644000000000017500000000762715006474363021256 0ustar root 280.136 0.0 0.0 0 162 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone CC(C)(C(=O)c1ccc(SC)cc1)N1CCOCC1 LWRBVKNFOYUCNP-UHFFFAOYSA-N Organic oxygen compounds Organooxygen compounds Carbonyl compounds nan nan Alkaloids 278.139 0.0 0.0 0 162 264.163 0.0 0.0 0 162 294.116 0.0 0.0 0 162 -15.973 -15 0.8932 0 936 1219 162 -13.98 -13 0.7225 0 1569 1219 162 -15.977 -15 0.941 0 1569 1184 162 nf_output/networking/components/component_89.graphml0000644000000000017500000000340615006474363021175 0ustar root 866.314 0.0 0.0 0 89 696.263 0.0 0.0 0 89 -170.051 -170 0.8126 0 7126 6990 89 nf_output/networking/components/component_79.graphml0000644000000000017500000000340315006474363021171 0ustar root 346.201 0.0 0.0 0 79 334.238 0.0 0.0 0 79 -11.963 -11 0.717 0 3341 3032 79 nf_output/networking/components/component_192.graphml0000644000000000017500000001351115006474363021246 0ustar root 434.384 0.0 0.0 0 192 Simvastatin CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides 277.201 0.0 0.0 0 192 420.332 0.0 0.0 0 192 492.426 0.0 0.0 0 192 448.4 0.0 0.0 0 192 464.185 0.0 0.0 0 192 294.227 0.0 0.0 0 192 -14.016 -14 0.8455 0 5609 5368 192 -186.984 -186 0.8568 0 1181 5786 192 -126.105 -126 0.9555 0 5102 1576 192 -43.853 -43 0.8739 0 5102 5786 192 -44.026 -44 0.8057 0 5609 6156 192 -15.785 -15 0.7037 0 5609 5786 192 -169.958 -169 0.8353 0 5786 1576 192 nf_output/networking/components/component_81.graphml0000644000000000017500000000434015006474363021163 0ustar root 568.138 0.0 0.0 0 81 583.509 0.0 0.0 0 81 612.345 0.0 0.0 0 81 -44.207 -44 0.771 0 6810 6589 81 -15.371 -15 0.7231 0 6725 6589 81 nf_output/networking/components/component_207.graphml0000644000000000017500000000340515006474363021244 0ustar root 406.353 0.0 0.0 0 207 478.41 0.0 0.0 0 207 -72.057 -72 0.771 0 4845 6032 207 nf_output/networking/components/component_71.graphml0000644000000000017500000000337415006474363021170 0ustar root 262.216 0.0 0.0 0 71 260.201 0.0 0.0 0 71 -2.015 -2 0.9647 0 915 895 71 nf_output/networking/components/component_203.graphml0000644000000000017500000001066015006474363021241 0ustar root 490.27 0.0 0.0 0 203 445.212 0.0 0.0 0 203 Massbank:AC000711 Aurantiamide acetate|Asperglaucide, Lyciumamide|6.N-Benzoylphenylalanylphenylalinol acetate CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 403.204 0.0 0.0 0 203 Massbank:AC000717 Aurantiamide|N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 nan nan nan Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides -45.058 -45 0.7277 0 6143 5558 203 -42.008 -42 0.809 0 4788 5558 203 nf_output/networking/components/component_85.graphml0000644000000000017500000000574415006474363021200 0ustar root 255.089 0.0 0.0 0 85 acetic_acid_isobutyl_ester CC(C)COC(=O)C InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids 272.19 0.0 0.0 0 85 -17.101 -17 0.8955 0 1033 801 85 nf_output/networking/components/component_158.graphml0000644000000000017500000000613315006474363021252 0ustar root 315.097 0.0 0.0 0 158 248.091 0.0 0.0 0 158 N-Acetyl-L-tryptophan CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides -67.006 -67 0.8851 0 704 2522 158 nf_output/networking/components/component_312.graphml0000644000000000017500000000341115006474363021236 0ustar root 437.222 0.0 0.0 0 312 873.435 0.0 0.0 0 312 -436.213 -436 0.7822 0 5427 7130 312 nf_output/networking/components/component_43.graphml0000644000000000017500000000340415006474363021161 0ustar root 441.209 0.0 0.0 0 43 427.222 0.0 0.0 0 43 -13.987 -13 0.7176 0 5243 5498 43 nf_output/networking/components/component_7.graphml0000644000000000017500000001555315006474363021111 0ustar root 299.185 0.0 0.0 0 7 230.428 0.0 0.0 0 7 2271703 - 40.0 eV C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids 345.227 0.0 0.0 0 7 3-hydroxylauroyl glutamic acid [M+H]+ CCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C17H31NO6/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14(17(23)24)10-11-16(21)22/h13-14,19H,2-12H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t13?,14-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 201.112 0.0 0.0 0 7 247.154 0.0 0.0 0 7 317.195 0.0 0.0 0 7 -18.01 -18 0.8862 0 2593 1887 7 -68.757 -68 0.7816 0 1887 498 7 -52.031 -52 0.7102 0 1887 697 7 -46.042 -46 0.8482 0 1887 3329 7 -114.799 -114 0.8037 0 3329 498 7 -16.726 -16 0.8439 0 697 498 7 -29.316 -29 0.7836 0 198 498 7 -28.032 -28 0.8903 0 2593 3329 7 -98.073 -98 0.7792 0 3329 697 7 -70.041 -70 0.71 0 2593 697 7 nf_output/networking/components/component_235.graphml0000644000000000017500000000671315006474363021252 0ustar root 256.108 0.0 0.0 0 235 Radafaxine C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1" Organoheterocyclic compounds Oxazinanes Morpholines nan nan Alkaloids 238.098 0.0 0.0 0 235 Radafaxine CC1NC(C)(C)COC1(O)c1cc(Cl)ccc1 "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1" Organoheterocyclic compounds Oxazinanes Morpholines nan nan Alkaloids -18.01 -18 0.9258 0 580 820 235 nf_output/networking/components/component_3.graphml0000644000000000017500000012220515006474363021076 0ustar root 393.151 0.0 0.0 0 3 255.117 0.0 0.0 0 3 395.159 0.0 0.0 0 3 251.132 0.0 0.0 0 3 NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone CC/C=C/C=C/C1(C)O\\C(=C/C1=O)CC(CO)OC InChI=1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+ Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides Furans Polyketides 269.111 0.0 0.0 0 3 347.135 0.0 0.0 0 3 295.12 0.0 0.0 0 3 349.057 0.0 0.0 0 3 361.166 0.0 0.0 0 3 377.087 0.0 0.0 0 3 283.117 0.0 0.0 0 3 Seritranolides D O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C InChI=1S/C15H20O5/c1-7-6-10(16)11(17)14(3)5-4-9-8(2)13(18)20-12(9)15(7,14)19/h6,8-9,11-12,17,19H,4-5H2,1-3H3/t8-,9+,11-,12+,14+,15+/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Sesquiterpenoids Eudesmane sesquiterpenoids Terpenoids 367.137 0.0 0.0 0 3 353.09 0.0 0.0 0 3 379.156 0.0 0.0 0 3 323.138 0.0 0.0 0 3 363.147 0.0 0.0 0 3 293.136 0.0 0.0 0 3 337.138 0.0 0.0 0 3 253.1 0.0 0.0 0 3 Lychnopholic acid O[C@H](C/C(C(O)=O)=C\\CC1)[C@@]2([H])[C@](CC2(C)C)([H])C1=C InChI=1S/C15H22O3/c1-9-5-4-6-10(14(17)18)7-12(16)13-11(9)8-15(13,2)3/h6,11-13,16H,1,4-5,7-8H2,2-3H3,(H,17,18)/b10-6+/t11-,12+,13+/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Caryophyllane sesquiterpenoids Terpenoids 293.137 0.0 0.0 0 3 265.127 0.0 0.0 0 3 311.118 0.0 0.0 0 3 267.125 0.0 0.0 0 3 NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo- CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O InChI=1S/C15H20O4/c1-4-10-9(3)13(17)8(2)7-15(10)11(14(18)19)5-6-12(15)16/h8,11H,4-7H2,1-3H3,(H,18,19) Lipids and lipid-like molecules Prenol lipids Monoterpenoids Sesquiterpenoids Acorane sesquiterpenoids Terpenoids 307.139 0.0 0.0 0 3 381.146 0.0 0.0 0 3 363.171 0.0 0.0 0 3 321.15 0.0 0.0 0 3 319.157 0.0 0.0 0 3 NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one CC\\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14 InChI=1S/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3 nan nan nan Diterpenoids Cassane diterpenoids Terpenoids 201.113 0.0 0.0 0 3 1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid CC1CCC(C(C)C)C(N)(C(=O)O)C1 InChI=1S/C11H21NO2/c1-7(2)9-5-4-8(3)6-11(9,12)10(13)14/h7-9H,4-6,12H2,1-3H3,(H,13,14) nan nan nan Monoterpenoids Menthane monoterpenoids|Monocyclic monoterpenoids Terpenoids 335.149 0.0 0.0 0 3 351.136 0.0 0.0 0 3 281.049 0.0 0.0 0 3 305.155 0.0 0.0 0 3 240.932 0.0 0.0 0 3 333.161 0.0 0.0 0 3 281.138 0.0 0.0 0 3 271.128 0.0 0.0 0 3 325.122 0.0 0.0 0 3 391.17 0.0 0.0 0 3 279.127 0.0 0.0 0 3 365.154 0.0 0.0 0 3 339.134 0.0 0.0 0 3 -40.061 -40 0.8423 0 4548 3517 3 -26.014 -26 0.8949 0 4548 4004 3 -13.995 -13 0.8629 0 4548 4273 3 -12.005 -12 0.8326 0 4548 4331 3 -38.019 -38 0.8109 0 1524 805 3 -52.022 -52 0.8274 0 2205 805 3 -13.994 -13 0.8148 0 995 805 3 -12.008 -12 0.8448 0 805 974 3 -24.01 -24 0.8328 0 805 1189 3 -14.013 -14 0.8103 0 4331 4661 3 -13.995 -13 0.8076 0 945 755 3 -64.05 -64 0.8137 0 2986 995 3 -38.028 -38 0.906 0 2205 995 3 -24.026 -24 0.8266 0 1525 995 3 -14.006 -14 0.8562 0 995 1281 3 -1.986 -1 0.8289 0 995 974 3 -92.055 -92 0.8543 0 995 3864 3 -53.999 -53 0.8142 0 1524 3319 3 -27.978 -27 0.8584 0 2626 3319 3 -39.996 -39 0.8323 0 2205 3319 3 -25.985 -25 0.9022 0 2675 3319 3 -14.031 -14 0.8656 0 3319 3864 3 -14.071 -14 0.8515 0 1200 1599 3 -29.9 -29 0.8026 0 2626 3372 3 -15.896 -15 0.8838 0 2986 3372 3 -27.907 -27 0.8555 0 2675 3372 3 -43.902 -43 0.8639 0 2180 3372 3 -11.919 -11 0.8398 0 3113 3372 3 -14.114 -14 0.8385 0 3896 3372 3 -12.109 -12 0.8633 0 3864 3372 3 -26.017 -26 0.8186 0 3038 3864 3 -28.005 -28 0.8544 0 2986 3864 3 -54.027 -54 0.8289 0 2205 3864 3 -40.016 -40 0.9057 0 2675 3864 3 -24.028 -24 0.8528 0 3113 3864 3 -78.049 -78 0.8076 0 1281 3864 3 -10.03 -10 0.9206 0 3864 3515 3 -65.969 -65 0.833 0 2293 4196 3 -13.94 -13 0.824 0 4196 3897 3 -52.032 -52 0.8181 0 3038 1281 3 -30.017 -30 0.8221 0 782 1281 3 -38.033 -38 0.8334 0 2675 1281 3 -40.021 -40 0.8019 0 2726 1281 3 -54.021 -54 0.8512 0 3113 1281 3 -1.983 -1 0.819 0 3959 4004 3 -14.009 -14 0.8696 0 4331 4004 3 -14.047 -14 0.856 0 4004 3517 3 -28.056 -28 0.8555 0 4331 3517 3 -13.956 -13 0.9007 0 3182 3517 3 -14.002 -14 0.8209 0 4273 3959 3 -12.011 -12 0.8056 0 3038 2726 3 -1.988 -1 0.835 0 2675 2726 3 -27.998 -27 0.8206 0 3038 3897 3 -26.009 -26 0.83 0 3113 3897 3 -12.011 -12 0.8074 0 3897 3515 3 -92.023 -92 0.845 0 197 1524 3 -26.011 -26 0.8743 0 1524 974 3 -14.009 -14 0.8233 0 1524 1189 3 -14.003 -14 0.8771 0 1524 2205 3 -12.019 -12 0.8151 0 1524 2180 3 -26.02 -26 0.8432 0 2293 3113 3 -15.988 -15 0.8934 0 2675 3113 3 -13.998 -13 0.8651 0 3113 3515 3 -51.987 -51 0.8577 0 197 782 3 -28.038 -28 0.8131 0 1251 782 3 -64.014 -64 0.8468 0 197 945 3 -16.011 -16 0.8136 0 1251 945 3 -68.034 -68 0.817 0 2986 945 3 -1.998 -1 0.8947 0 945 974 3 -14.0 -14 0.8734 0 945 1189 3 -80.052 -80 0.8239 0 2293 4514 3 -40.018 -40 0.8123 0 2293 3515 3 -28.016 -28 0.8099 0 2293 3182 3 -66.012 -66 0.9124 0 197 974 3 -52.032 -52 0.8293 0 2626 974 3 -68.024 -68 0.856 0 3038 974 3 -40.014 -40 0.938 0 2205 974 3 -12.002 -12 0.9448 0 974 1189 3 -4.003 -4 0.843 0 974 1010 3 -12.018 -12 0.8817 0 2626 2205 3 -26.022 -26 0.8505 0 2986 2205 3 -14.011 -14 0.863 0 2205 2675 3 -1.984 -1 0.8292 0 2205 2180 3 -15.992 -15 0.8592 0 3959 4331 3 -30.01 -30 0.8736 0 2986 3896 3 -1.993 -1 0.8781 0 2626 2675 3 -13.999 -13 0.839 0 3038 2675 3 -15.995 -15 0.8687 0 2675 2180 3 -14.004 -14 0.8828 0 2626 2986 3 -134.036 -134 0.8243 0 197 3038 3 -80.025 -80 0.8215 0 197 1251 3 -104.042 -104 0.8049 0 197 2180 3 -78.014 -78 0.8715 0 197 1189 3 -1.988 -1 0.8899 0 3038 2986 3 -0.089 0 0.8317 0 1251 1200 3 -1.922 -1 0.8094 0 1200 1189 3 -28.006 -28 0.8988 0 2986 2180 3 -26.028 -26 0.8758 0 2180 1189 3 -38.195 -38 0.8016 0 656 1189 3 -14.012 -14 0.8178 0 2773 3182 3 nf_output/networking/components/component_47.graphml0000644000000000017500000000340615006474363021167 0ustar root 630.259 0.0 0.0 0 47 483.191 0.0 0.0 0 47 -147.068 -147 0.8111 0 6081 6860 47 nf_output/networking/components/component_316.graphml0000644000000000017500000000434615006474363021252 0ustar root 543.314 0.0 0.0 0 316 514.298 0.0 0.0 0 316 472.129 0.0 0.0 0 316 -71.185 -71 0.7537 0 6491 5961 316 -42.169 -42 0.8179 0 5961 6328 316 nf_output/networking/components/component_239.graphml0000644000000000017500000000340415006474363021250 0ustar root 507.31 0.0 0.0 0 239 505.294 0.0 0.0 0 239 -2.016 -2 0.7404 0 6253 6263 239 nf_output/networking/components/component_154.graphml0000644000000000017500000003506515006474363021254 0ustar root 502.374 0.0 0.0 0 154 414.321 0.0 0.0 0 154 383.598 0.0 0.0 0 154 Spectral Match to p-tert-Octylphenol tetraglycol ether from NIST14 nan nan nan nan nan nan nan nan 428.337 0.0 0.0 0 154 488.358 0.0 0.0 0 154 Asiatic Acid CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids 444.332 0.0 0.0 0 154 (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0 , ?.0?,?]hexadecane-5-carboxylic acid CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 InChI=1S/C25H40O5/c1-16(2)12-20(26)30-15-25(29)14-24-11-8-18-22(3,19(24)7-6-17(25)13-24)9-5-10-23(18,4)21(27)28/h16-19,29H,5-15H2,1-4H3,(H,27,28)/t17-,18+,19+,22-,23-,24+,25+/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Kaurane and Phyllocladane diterpenoids Terpenoids 458.348 0.0 0.0 0 154 pomiferin CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones|Isoflavones Shikimates and Phenylpropanoids 356.279 0.0 0.0 0 154 400.306 0.0 0.0 0 154 misoprostol CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1" Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Isoprostanes|Prostaglandins Fatty acids 370.295 0.0 0.0 0 154 -44.026 -44 0.8601 0 5727 6246 154 -88.053 -88 0.875 0 5041 6246 154 -132.079 -132 0.7914 0 4084 6246 154 -58.042 -58 0.7614 0 5549 6246 154 -30.723 -30 0.7538 0 4398 5041 154 -44.027 -44 0.8297 0 5727 5041 154 -14.015 -14 0.7412 0 4753 5041 154 -58.042 -58 0.7425 0 5041 3653 154 -30.011 -30 0.7425 0 5041 5549 154 -44.026 -44 0.833 0 5041 4084 154 -27.319 -27 0.8501 0 4398 3653 154 -104.76 -104 0.7953 0 4398 6125 154 -60.734 -60 0.8195 0 4398 5549 154 -44.739 -44 0.9013 0 4398 5277 154 -16.708 -16 0.7965 0 4398 4753 154 -60.021 -60 0.7575 0 6125 5277 154 -72.058 -72 0.8233 0 5277 3653 154 -15.995 -15 0.8385 0 5277 5549 154 -28.031 -28 0.7654 0 5277 4753 154 -132.079 -132 0.8207 0 6125 3653 154 -88.052 -88 0.8658 0 6125 4753 154 -44.026 -44 0.8832 0 6125 5549 154 -14.016 -14 0.8051 0 5727 5549 154 -44.026 -44 0.8866 0 4753 5549 154 -88.053 -88 0.9025 0 3653 5549 154 -88.053 -88 0.7882 0 5727 4084 154 -44.027 -44 0.9051 0 4753 3653 154 -14.016 -14 0.801 0 4084 3653 154 nf_output/networking/components/component_94.graphml0000644000000000017500000000340415006474363021167 0ustar root 379.137 0.0 0.0 0 94 349.151 0.0 0.0 0 94 -29.986 -29 0.8383 0 3446 4272 94 nf_output/networking/components/component_335.graphml0000644000000000017500000000340715006474363021250 0ustar root 728.467 0.0 0.0 0 335 842.509 0.0 0.0 0 335 -57.021 -57 0.7121 0 3958 5150 335 nf_output/networking/components/component_60.graphml0000644000000000017500000000340315006474363021157 0ustar root 502.323 0.0 0.0 0 60 1031.84 0.0 0.0 0 60 -264.761 -264 0.7474 0 6332 768 60 nf_output/networking/components/component_216.graphml0000644000000000017500000000714215006474363021246 0ustar root 315.19 0.0 0.0 0 216 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23) Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Podocarpane diterpenoids Terpenoids 345.205 0.0 0.0 0 216 331.19 0.0 0.0 0 216 -16.0 -16 0.8291 0 2535 2955 216 -14.015 -14 0.847 0 3322 2955 216 nf_output/networking/components/component_90.graphml0000644000000000017500000000340215006474363021161 0ustar root 493.266 0.0 0.0 0 90 479.25 0.0 0.0 0 90 -14.016 -14 0.886 0 6165 6034 90 nf_output/networking/components/component_68.graphml0000644000000000017500000001336115006474363021173 0ustar root 227.709 0.0 0.0 0 68 342.227 0.0 0.0 0 68 301.147 0.0 0.0 0 68 331.157 0.0 0.0 0 68 411.256 0.0 0.0 0 68 307.19 0.0 0.0 0 68 328.476 0.0 0.0 0 68 -73.438 -73 0.8933 0 2061 451 68 -103.448 -103 0.8803 0 451 2924 68 -183.547 -183 0.8757 0 451 4947 68 -100.767 -100 0.8739 0 451 2836 68 -35.037 -35 0.8528 0 3264 2239 68 -13.751 -13 0.8398 0 3264 2836 68 -30.01 -30 0.9367 0 2061 2924 68 -110.109 -110 0.9341 0 2061 4947 68 -27.329 -27 0.9294 0 2061 2836 68 -2.681 -2 0.9414 0 2836 2924 68 -80.099 -80 0.9287 0 2924 4947 68 -82.78 -82 0.9217 0 2836 4947 68 nf_output/networking/components/component_98.graphml0000644000000000017500000001465015006474363021200 0ustar root 420.17 0.0 0.0 0 98 449.098 0.0 0.0 0 98 375.13 0.0 0.0 0 98 473.258 0.0 0.0 0 98 361.082 0.0 0.0 0 98 329.113 0.0 0.0 0 98 405.14 0.0 0.0 0 98 331.14 0.0 0.0 0 98 Z2086245656 COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 InChI=1S/C17H20N4O3/c1-24-14-6-2-4-12(8-14)5-3-7-21-16(22)15(20-17(21)23)9-13-10-18-11-19-13/h2,4,6,8,10-11,15H,3,5,7,9H2,1H3,(H,18,19)(H,20,23)/t15-/m0/s1 nan nan nan Histidine alkaloids Imidazole alkaloids Alkaloids -53.088 -53 0.8869 0 5986 5097 98 -59.088 -59 0.8773 0 3859 5097 98 -28.928 -28 0.8823 0 5612 5097 98 -24.16 -24 0.8893 0 5986 5612 98 -88.016 -88 0.9532 0 3859 5612 98 -119.985 -119 0.7062 0 2875 5612 98 -43.99 -43 0.8956 0 2920 4189 98 -30.01 -30 0.7903 0 4805 4189 98 -44.058 -44 0.7338 0 3859 4805 98 nf_output/networking/components/component_177.graphml0000644000000000017500000001320315006474363021247 0ustar root 315.253 0.0 0.0 0 177 VS1150000 - 40.0 eV CCCCOC(=O)CCCCCCCCC(=O)OCCCC InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 nan nan nan Fatty esters Wax monoesters Fatty acids 212.164 0.0 0.0 0 177 Spectral Match to Dodecanedioic acid from NIST14 nan nan nan nan nan nan nan nan 285.205 0.0 0.0 0 177 273.169 0.0 0.0 0 177 259.154 0.0 0.0 0 177 297.231 0.0 0.0 0 177 198.149 0.0 0.0 0 177 -56.099 -56 0.7661 0 2560 878 177 -14.015 -14 0.8007 0 182 258 177 -73.041 -73 0.7318 0 258 1334 177 -75.02 -75 0.7533 0 1066 182 177 -14.015 -14 0.7035 0 1066 878 177 -24.062 -24 0.7037 0 1066 1631 177 nf_output/networking/components/component_112.graphml0000644000000000017500000000703215006474363021237 0ustar root 284.134 0.0 0.0 0 112 372.186 0.0 0.0 0 112 328.16 0.0 0.0 0 112 416.213 0.0 0.0 0 112 -132.079 -132 0.8753 0 5069 1301 112 -44.026 -44 0.9333 0 2853 1301 112 -88.052 -88 0.8701 0 4139 1301 112 -44.027 -44 0.9702 0 5069 4139 112 -44.026 -44 0.9387 0 2853 4139 112 -88.053 -88 0.8963 0 5069 2853 112 nf_output/networking/components/component_287.graphml0000644000000000017500000000552515006474363021261 0ustar root 279.134 0.0 0.0 0 287 Spectral Match to Tyr-Pro from NIST14 nan nan nan nan nan nan nan nan 582.303 0.0 0.0 0 287 -12.521 -12 0.8133 0 1516 1201 287 nf_output/networking/components/component_258.graphml0000644000000000017500000000434515006474363021256 0ustar root 307.48 0.0 0.0 0 258 381.248 0.0 0.0 0 258 397.651 0.0 0.0 0 258 -73.768 -73 0.7975 0 2222 4345 258 -16.403 -16 0.8194 0 4687 4345 258 nf_output/networking/components/component_135.graphml0000644000000000017500000001277115006474363021252 0ustar root 294.939 0.0 0.0 0 135 566.888 0.0 0.0 0 135 498.901 0.0 0.0 0 135 634.875 0.0 0.0 0 135 446.887 0.0 0.0 0 135 2106.57 0.0 0.0 0 135 430.913 0.0 0.0 0 135 -203.962 -203 0.86 0 6224 1585 135 -135.974 -135 0.8955 0 5316 1585 135 -135.974 -135 0.9003 0 7007 6588 135 -67.987 -67 0.9644 0 6224 6588 135 -67.987 -67 0.7297 0 6588 6871 135 -120.001 -120 0.739 0 6588 5577 135 -135.975 -135 0.9568 0 6588 5316 135 -135.974 -135 0.9315 0 6224 6871 135 -67.988 -67 0.9914 0 6224 5316 135 -67.987 -67 0.7488 0 7007 6871 135 -203.962 -203 0.9155 0 5316 6871 135 nf_output/networking/components/component_250.graphml0000644000000000017500000000500115006474363021234 0ustar root 674.393 0.0 0.0 0 250 762.445 0.0 0.0 0 250 718.419 0.0 0.0 0 250 -22.013 -22 0.9193 0 3833 3169 250 -44.026 -44 0.8371 0 4351 3169 250 -22.013 -22 0.843 0 3833 4351 250 nf_output/networking/components/component_26.graphml0000644000000000017500000001202015006474363021154 0ustar root 270.693 0.0 0.0 0 26 295.206 0.0 0.0 0 26 295.19 0.0 0.0 0 26 VRG (known structural isomers: 5; isobaric peaks in run: 3) CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O InChI=1S/C13H26N6O4/c1-7(2)10(14)12(23)19-8(4-3-5-17-13(15)16)11(22)18-6-9(20)21/h7-8,10H,3-6,14H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H4,15,16,17)/t8-,10-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 311.185 0.0 0.0 0 26 pranolium CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12 "InChI=1S/C18H26NO2/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,20H,12-13H2,1-4H3/q+1" nan nan nan nan nan nan 309.206 0.0 0.0 0 26 -40.492 -40 0.7483 0 999 2338 26 -15.979 -15 0.7019 0 1613 2338 26 -14.016 -14 0.7508 0 2283 1612 26 -15.995 -15 0.7559 0 1612 2338 26 nf_output/networking/components/component_254.graphml0000644000000000017500000001065715006474363021255 0ustar root 344.243 0.0 0.0 0 254 235.088 0.0 0.0 0 254 332.243 0.0 0.0 0 254 AKOS031636039 Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1 InChI=1S/C19H30N4O/c1-14-10-11-18(15(2)21-14)22-19(24)20-13-17-9-6-12-23(17)16-7-4-3-5-8-16/h10-11,16-17H,3-9,12-13H2,1-2H3,(H2,20,22,24) nan nan nan Lysine alkaloids Quinolizidine alkaloids Alkaloids 172.169 0.0 0.0 0 254 372.231 0.0 0.0 0 254 -109.155 -109 0.789 0 527 3302 254 -12.0 -12 0.8585 0 3302 2968 254 -39.988 -39 0.807 0 4057 2968 254 -200.062 -200 0.8307 0 4057 43 254 nf_output/networking/components/component_22.graphml0000644000000000017500000001104615006474363021157 0ustar root 382.179 0.0 0.0 0 22 420.231 0.0 0.0 0 22 542.326 0.0 0.0 0 22 352.168 0.0 0.0 0 22 436.227 0.0 0.0 0 22 -54.048 -54 0.818 0 5399 4353 22 -160.147 -160 0.7607 0 6486 4353 22 -38.052 -38 0.8465 0 4353 5100 22 -30.011 -30 0.872 0 4353 3545 22 -15.996 -15 0.8354 0 5399 5100 22 -122.095 -122 0.7826 0 6486 5100 22 -68.063 -68 0.7551 0 5100 3545 22 -106.099 -106 0.7783 0 5399 6486 22 -84.059 -84 0.8002 0 5399 3545 22 nf_output/networking/components/component_383.graphml0000644000000000017500000000340715006474363021253 0ustar root 389.232 0.0 0.0 0 383 417.264 0.0 0.0 0 383 -28.032 -28 0.8742 0 4500 5083 383 nf_output/networking/components/component_155.graphml0000644000000000017500000000340415006474363021245 0ustar root 447.155 0.0 0.0 0 155 445.139 0.0 0.0 0 155 -2.016 -2 0.719 0 5580 5555 155 nf_output/networking/components/component_159.graphml0000644000000000017500000000340715006474363021254 0ustar root 333.205 0.0 0.0 0 159 350.232 0.0 0.0 0 159 -17.027 -17 0.7226 0 3000 3492 159 nf_output/networking/components/component_42.graphml0000644000000000017500000000524415006474363021164 0ustar root 223.099 0.0 0.0 0 42 224.063 0.0 0.0 0 42 226.816 0.0 0.0 0 42 226.929 0.0 0.0 0 42 -0.964 0 0.7127 0 374 326 42 -2.866 -2 0.741 0 374 379 42 0.113 0 0.9407 0 379 397 42 nf_output/networking/components/component_6.graphml0000644000000000017500000000340015006474363021074 0ustar root 351.166 0.0 0.0 0 6 321.156 0.0 0.0 0 6 -30.01 -30 0.9298 0 2682 3521 6 nf_output/networking/components/component_2.graphml0000644000000000017500000000340115006474363021071 0ustar root 1869.39 0.0 0.0 0 2 1985.48 0.0 0.0 0 2 -38.695 -38 0.7682 0 6935 6842 2 nf_output/networking/components/component_46.graphml0000644000000000017500000000340215006474363021162 0ustar root 429.261 0.0 0.0 0 46 427.246 0.0 0.0 0 46 -2.015 -2 0.7714 0 5247 5283 46 nf_output/networking/components/component_317.graphml0000644000000000017500000000340715006474363021250 0ustar root 302.196 0.0 0.0 0 317 330.227 0.0 0.0 0 317 -28.031 -28 0.7726 0 2896 2076 317 nf_output/networking/components/component_182.graphml0000644000000000017500000000341115006474363021243 0ustar root 622.218 0.0 0.0 0 182 507.191 0.0 0.0 0 182 -115.027 -115 0.9118 0 6260 6837 182 nf_output/networking/components/component_69.graphml0000644000000000017500000002552115006474363021175 0ustar root 497.197 0.0 0.0 0 69 1036.26 0.0 0.0 0 69 1037.33 0.0 0.0 0 69 479.187 0.0 0.0 0 69 276.108 0.0 0.0 0 69 475.337 0.0 0.0 0 69 963.463 0.0 0.0 0 69 921.799 0.0 0.0 0 69 321.165 0.0 0.0 0 69 -18.01 -18 0.9864 0 6033 6212 69 -14.962 -14 0.9279 0 6054 6212 69 -221.089 -221 0.8898 0 1136 6212 69 -21.86 -21 0.874 0 6005 6212 69 -540.136 -540 0.7962 0 7160 6212 69 -21.439 -21 0.9426 0 6337 6212 69 -176.032 -176 0.8053 0 6212 2683 69 -39.449 -39 0.9349 0 6033 6337 69 -57.233 -57 0.7586 0 5742 6337 69 -36.401 -36 0.8912 0 6054 6337 69 -242.528 -242 0.833 0 1136 6337 69 -43.299 -43 0.846 0 6005 6337 69 -518.697 -518 0.8081 0 7160 6337 69 -197.471 -197 0.799 0 6337 2683 69 -558.146 -558 0.7847 0 6033 7160 69 -555.098 -555 0.737 0 6054 7160 69 -203.079 -203 0.8986 0 6033 1136 69 -158.022 -158 0.8286 0 6033 2683 69 -17.784 -17 0.7037 0 6033 5742 69 -3.85 -3 0.8759 0 6033 6005 69 -3.048 -3 0.9325 0 6033 6054 69 -206.127 -206 0.8728 0 6054 1136 69 -199.229 -199 0.9193 0 1136 6005 69 -45.057 -45 0.8089 0 1136 2683 69 -13.934 -13 0.705 0 5742 6005 69 -6.898 -6 0.8804 0 6054 6005 69 -154.172 -154 0.8205 0 6005 2683 69 -20.832 -20 0.7298 0 5742 6054 69 -161.07 -161 0.806 0 6054 2683 69 nf_output/networking/components/component_99.graphml0000644000000000017500000000477315006474363021206 0ustar root 573.115 0.0 0.0 0 99 343.151 0.0 0.0 0 99 357.213 0.0 0.0 0 99 -56.09 -56 0.9111 0 1342 3262 99 -70.152 -70 0.7847 0 1342 3677 99 -14.062 -14 0.7619 0 3677 3262 99 nf_output/networking/components/component_176.graphml0000644000000000017500000000340715006474363021253 0ustar root 455.192 0.0 0.0 0 176 425.181 0.0 0.0 0 176 -30.011 -30 0.9165 0 5205 5694 176 nf_output/networking/components/component_186.graphml0000644000000000017500000000340415006474363021251 0ustar root 2295.0 0.0 0.0 0 186 2108.9 0.0 0.0 0 186 -93.05 -93 0.9035 0 7165 7161 186 nf_output/networking/components/component_95.graphml0000644000000000017500000002554415006474363021201 0ustar root 211.144 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 211.142 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) nan nan nan Small peptides Dipeptides Amino acids and Peptides 197.128 0.0 0.0 0 95 cyclo(L-Val-L-Pro) nan nan nan nan nan nan nan nan 229.25 0.0 0.0 0 95 Spectral Match to Ile-Pro from NIST14 nan nan nan nan nan nan nan nan 211.152 0.0 0.0 0 95 211.143 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 245.128 0.0 0.0 0 95 Spectral Match to Phe-Pro from NIST14 nan nan nan nan nan nan nan nan 245.125 0.0 0.0 0 95 Spectral Match to Phe-Pro from NIST14 nan nan nan nan nan nan nan nan -0.008 0 0.794 0 253 255 95 -14.016 -14 0.8867 0 253 177 95 -0.002 0 0.8293 0 253 250 95 -0.001 0 0.9478 0 253 251 95 -33.984 -33 0.9119 0 253 687 95 -33.981 -33 0.8689 0 253 681 95 -18.106 -18 0.775 0 253 495 95 -0.001 0 0.82 0 251 250 95 -33.983 -33 0.7916 0 681 250 95 -14.014 -14 0.7867 0 177 250 95 -48.0 -48 0.8962 0 687 177 95 -14.015 -14 0.8753 0 251 177 95 -47.997 -47 0.83 0 681 177 95 -14.024 -14 0.8982 0 177 255 95 -0.009 0 0.7911 0 251 255 95 -33.982 -33 0.8544 0 251 681 95 -0.003 0 0.924 0 687 681 95 nf_output/networking/components/component_217.graphml0000644000000000017500000000340715006474363021247 0ustar root 307.221 0.0 0.0 0 217 352.967 0.0 0.0 0 217 -45.746 -45 0.7271 0 3548 2224 217 nf_output/networking/components/component_91.graphml0000644000000000017500000001137615006474363021173 0ustar root 317.15 0.0 0.0 0 91 361.139 0.0 0.0 0 91 NCGC00385714-01 CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1 InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9+ Organic oxygen compounds Organooxygen compounds Carbonyl compounds Chromanes Azaphilones Polyketides 315.133 0.0 0.0 0 91 Row203833 CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 InChI=1S/C13H11N7OS/c1-2-20-11(9-4-3-5-21-9)18-19-13(20)22-12-16-7-8(6-14)10(15)17-12/h3-5,7H,2H2,1H3,(H2,15,16,17) Organosulfur compounds Thioethers Aryl thioethers nan nan nan 315.135 0.0 0.0 0 91 -2.015 -2 0.7924 0 2582 2529 91 -43.989 -43 0.7864 0 2582 3862 91 -2.017 -2 0.8317 0 2582 2524 91 -0.002 0 0.8176 0 2529 2524 91 nf_output/networking/components/component_330.graphml0000644000000000017500000000340415006474363021240 0ustar root 275.155 0.0 0.0 0 330 261.142 0.0 0.0 0 330 -14.013 -14 0.7163 0 1119 902 330 nf_output/networking/components/component_282.graphml0000644000000000017500000000340715006474363021251 0ustar root 366.227 0.0 0.0 0 282 348.254 0.0 0.0 0 282 -17.973 -17 0.7045 0 3982 3406 282 nf_output/networking/components/component_272.graphml0000644000000000017500000001157015006474363021250 0ustar root 304.299 0.0 0.0 0 272 methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O InChI=1S/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan Shikimates and Phenylpropanoids 304.299 0.0 0.0 0 272 DAH-3-Keto-4-en O=C(/C=C/CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+ Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids 304.3 0.0 0.0 0 272 9-stearolic acid CCCCCCCCC#CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty acyls Hydrocarbons Fatty acids 0.0 0 0.8809 0 2136 2133 272 -0.001 0 0.7301 0 2136 2164 272 -0.001 0 0.8354 0 2133 2164 272 nf_output/networking/components/component_113.graphml0000644000000000017500000000340715006474363021242 0ustar root 559.308 0.0 0.0 0 113 474.292 0.0 0.0 0 113 -85.016 -85 0.7775 0 6553 5993 113 nf_output/networking/components/component_359.graphml0000644000000000017500000000617415006474363021262 0ustar root 471.198 0.0 0.0 0 359 415.163 0.0 0.0 0 359 (3beta)-stigmast-5-en-3-ol OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3 Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Stigmastane steroids Terpenoids -56.035 -56 0.7971 0 5045 5970 359 nf_output/networking/components/component_27.graphml0000644000000000017500000015513715006474363021176 0ustar root 617.528 0.0 0.0 0 27 226.046 0.0 0.0 0 27 256.155 0.0 0.0 0 27 261.126 0.0 0.0 0 27 281.991 0.0 0.0 0 27 PETROSELINIC ACID CCCCCCCCCCC/C=C\\CCCCC(=O)O "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 218.918 0.0 0.0 0 27 320.707 0.0 0.0 0 27 177.136 0.0 0.0 0 27 Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14 nan nan nan nan nan nan nan nan 233.115 0.0 0.0 0 27 Massbank:NA003096 (+)-Costunolide|Costunolide|(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C 1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids 327.28 0.0 0.0 0 27 290.633 0.0 0.0 0 27 250.681 0.0 0.0 0 27 189.59 0.0 0.0 0 27 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 nan nan nan nan nan nan nan nan 271.391 0.0 0.0 0 27 296.705 0.0 0.0 0 27 213.281 0.0 0.0 0 27 O-methylmellein C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1 InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(13-2)10(8)11(12)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1 Organoheterocyclic compounds Benzopyrans 2-benzopyrans Coumarins Isocoumarins Shikimates and Phenylpropanoids 193.48 0.0 0.0 0 27 223.07 0.0 0.0 0 27 NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)- CC(C)[C@]1(O)CC[C@]2(C)C\\C=C(\\C)C[C@H](O)[C@@H]12 InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Daucane sesquiterpenoids Terpenoids 360.827 0.0 0.0 0 27 yanuthone X2 nan nan nan nan nan nan 179.152 0.0 0.0 0 27 320.039 0.0 0.0 0 27 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid nan InChI=1S/C20H32O3/c113(1018(22)23)6819(4)14(2)7920(5)15(3)1116(21)1217(19)20/h11,1314,17H,610,12H2,15H3,(H,22,23) nan nan nan nan nan nan 484.381 0.0 0.0 0 27 282.753 0.0 0.0 0 27 219.211 0.0 0.0 0 27 Albaflavenone nan nan nan nan nan nan 251.104 0.0 0.0 0 27 179.127 0.0 0.0 0 27 305.65 0.0 0.0 0 27 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15?,16+,19-,20+/m0/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids Terpenoids 278.259 0.0 0.0 0 27 Spectral Match to Pinolenic acid from NIST14 CCCCC/C=C\\C/C=C\\CC/C=C\\CCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13- Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 235.154 0.0 0.0 0 27 240.445 0.0 0.0 0 27 2-oxopentadecanylammonium chloride nan nan nan nan nan nan 352.371 0.0 0.0 0 27 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m1/s1 Benzenoids Phenols Methoxyphenols Aromatic polyketides Catechols with side chains Polyketides 181.105 0.0 0.0 0 27 MoNA:2248403 NIN O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H Benzenoids Phenols Nitrophenols nan nan nan 205.088 0.0 0.0 0 27 367.284 0.0 0.0 0 27 Dihydromuronic acid CC(=O)CCCCCCCCCCCCC[C@@H]1C(C(C)C(=O)O1)C(=O)O "InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17?,18-,19?/m1/s1" Organoheterocyclic compounds Lactones Gamma butyrolactones Fatty acyls Paraconic acids and derivatives Fatty acids 191.175 0.0 0.0 0 27 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 nan nan nan nan nan nan nan nan 264.375 0.0 0.0 0 27 338.41 0.0 0.0 0 27 Spectral Match to 13-Docosenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 309.812 0.0 0.0 0 27 342.145 0.0 0.0 0 27 236.431 0.0 0.0 0 27 249.154 0.0 0.0 0 27 333.587 0.0 0.0 0 27 Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14 CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO InChI=1S/C18H34O4/c1-15(2)13-17(5,21-11-9-19)7-8-18(6,14-16(3)4)22-12-10-20/h15-16,19-20H,9-14H2,1-6H3 Organic oxygen compounds Organooxygen compounds Carbonyl compounds nan nan nan 390.341 0.0 0.0 0 27 217.445 0.0 0.0 0 27 Spectral Match to Palmitoleoyl ethanolamide from NIST14 nan nan nan nan nan nan nan nan 195.118 0.0 0.0 0 27 297.374 0.0 0.0 0 27 268.186 0.0 0.0 0 27 366.071 0.0 0.0 0 27 253.935 0.0 0.0 0 27 Spectral Match to Palmitelaidic acid from NIST14 CCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 385.336 0.0 0.0 0 27 283.95 0.0 0.0 0 27 427.856 0.0 0.0 0 27 207.139 0.0 0.0 0 27 Spectral Match to DL-Indole-3-lactic acid from NIST14 nan nan nan nan nan nan nan nan 252.788 0.0 0.0 0 27 270.984 0.0 0.0 0 27 313.363 0.0 0.0 0 27 336.234 0.0 0.0 0 27 Protopine CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 GPTFURBXHJWNHR-UHFFFAOYSA-N nan nan nan Tyrosine alkaloids Isoquinoline alkaloids|Protopine alkaloids Alkaloids 263.133 0.0 0.0 0 27 3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1 InChI=1S/C14H16O5/c1-8(15)4-11-6-9-5-10(17-2)7-12(18-3)13(9)14(16)19-11/h5-8,15H,4H2,1-3H3 nan nan nan Coumarins Isocoumarins Shikimates and Phenylpropanoids 247.14 0.0 0.0 0 27 NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)- C[C@H]1C[C@@H]2O[C@]13CCC(=O)[C@@]3(C)C[C@@H]2C(=C)C(O)=O InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1 nan nan nan Sesquiterpenoids Pseudoguaiane sesquiterpenoids Terpenoids -232.192 -232 0.8093 0 6824 4430 27 -83.766 -83 0.8453 0 383 2214 27 -64.98 -64 0.8468 0 143 823 27 -25.972 -25 0.8043 0 546 900 27 -2.007 -2 0.8417 0 900 918 27 -103.345 -103 0.8858 0 1216 4430 27 -56.419 -56 0.8151 0 1216 3181 27 -45.289 -45 0.8941 0 1216 2792 27 -13.805 -13 0.8554 0 1216 960 27 -28.056 -28 0.9205 0 1216 792 27 -23.659 -23 0.8207 0 1216 2066 27 -54.243 -54 0.8183 0 1216 3063 27 -14.197 -14 0.8475 0 524 300 27 -13.83 -13 0.8297 0 220 300 27 -28.222 -28 0.8447 0 696 300 27 -37.813 -37 0.8279 0 67 300 27 -32.186 -32 0.832 0 300 750 27 -44.215 -44 0.8734 0 300 918 27 -37.954 -37 0.8541 0 1261 2636 27 -56.332 -56 0.8534 0 904 2636 27 -49.723 -49 0.813 0 1001 2636 27 -15.057 -15 0.8908 0 2066 2636 27 -0.668 0 0.8932 0 2595 2636 27 -40.12 -40 0.8039 0 2636 3851 27 -30.074 -30 0.8814 0 2636 1397 27 -3.969 -3 0.8331 0 55 67 27 -72.018 -72 0.8432 0 55 723 27 -14.039 -14 0.8371 0 55 143 27 -42.075 -42 0.8233 0 55 310 27 -73.545 -73 0.8218 0 55 729 27 -30.018 -30 0.8629 0 524 918 27 -56.296 -56 0.8135 0 1001 2792 27 -73.345 -73 0.889 0 792 2792 27 -8.954 -8 0.847 0 3063 2792 27 -86.835 -86 0.8309 0 595 2792 27 -17.468 -17 0.8183 0 2214 2792 27 -58.056 -58 0.8755 0 4430 2792 27 -59.094 -59 0.8455 0 960 2792 27 -36.647 -36 0.8198 0 2792 1397 27 -26.258 -26 0.8272 0 904 1397 27 -15.017 -15 0.85 0 2066 1397 27 -50.188 -50 0.8155 0 595 1397 27 -29.406 -29 0.8142 0 2595 1397 27 -27.578 -27 0.864 0 729 1127 27 -27.855 -27 0.9238 0 128 302 27 -64.843 -64 0.8052 0 1024 3063 27 -45.44 -45 0.8043 0 3247 1611 27 -100.082 -100 0.8092 0 2336 268 27 -51.094 -51 0.86 0 904 268 27 -92.369 -92 0.89 0 2066 268 27 -27.164 -27 0.9077 0 595 268 27 -54.905 -54 0.9257 0 268 960 27 -96.531 -96 0.8201 0 268 2214 27 -23.965 -23 0.8032 0 302 144 27 -41.965 -41 0.8151 0 67 328 27 -3.859 -3 0.8641 0 328 310 27 -55.177 -55 0.8371 0 2066 3851 27 -40.788 -40 0.9031 0 2595 3851 27 -18.682 -18 0.8083 0 3247 3851 27 -92.641 -92 0.8181 0 960 3851 27 -38.293 -38 0.8139 0 302 64 27 -173.219 -173 0.909 0 64 3556 27 -130.66 -130 0.8183 0 64 2214 27 -55.664 -55 0.8462 0 904 2595 27 -13.548 -13 0.8195 0 2595 2943 27 -41.78 -41 0.8742 0 2595 1127 27 -148.147 -148 0.8257 0 6093 3063 27 -1.766 -1 0.8379 0 302 310 27 -24.093 -24 0.8108 0 163 310 27 -29.943 -29 0.8287 0 723 310 27 -38.106 -38 0.8223 0 67 310 27 -25.961 -25 0.8324 0 220 63 27 -7.713 -7 0.8021 0 2336 2066 27 -41.275 -41 0.9321 0 904 2066 27 -65.205 -65 0.8364 0 2066 595 27 -36.495 -36 0.8145 0 2066 3247 27 -37.464 -37 0.8996 0 2066 960 27 -13.884 -13 0.8122 0 904 1127 27 -24.324 -24 0.816 0 792 1127 27 -72.918 -72 0.8184 0 2336 595 27 -27.741 -27 0.9057 0 595 960 27 -43.505 -43 0.8189 0 595 1286 27 -69.367 -69 0.8131 0 595 2214 27 -14.913 -14 0.8211 0 4020 3556 27 -42.559 -42 0.8316 0 3556 2214 27 -26.034 -26 0.8324 0 67 227 27 -26.27 -26 0.8096 0 302 143 27 -11.587 -11 0.8384 0 904 731 27 -3.811 -3 0.8784 0 904 960 27 -27.944 -27 0.8183 0 904 551 27 -84.475 -84 0.8481 0 792 3181 27 -46.926 -46 0.8082 0 3181 4430 27 -27.661 -27 0.914 0 3181 3967 27 -51.931 -51 0.8763 0 3181 4513 27 -26.422 -26 0.8469 0 3063 2214 27 -41.626 -41 0.8254 0 2214 960 27 -16.357 -16 0.8835 0 731 551 27 -54.107 -54 0.9278 0 3063 4513 27 -24.27 -24 0.814 0 3967 4513 27 -5.005 -5 0.8107 0 4513 4430 27 -10.306 -10 0.8901 0 302 227 27 -43.439 -43 0.8073 0 1747 792 27 -45.177 -45 0.8351 0 2336 960 27 -14.251 -14 0.807 0 792 960 27 -131.401 -131 0.9146 0 792 4430 27 -82.299 -82 0.8297 0 792 3063 27 -49.102 -49 0.86 0 3063 4430 27 -42.52 -42 0.8407 0 5253 4430 27 -15.993 -15 0.8157 0 696 918 27 nf_output/networking/components/component_376.graphml0000644000000000017500000000340615006474363021254 0ustar root 347.107 0.0 0.0 0 376 389.117 0.0 0.0 0 376 -42.01 -42 0.7852 0 4484 3368 376 nf_output/networking/components/component_138.graphml0000644000000000017500000000340615006474363021250 0ustar root 405.239 0.0 0.0 0 138 350.16 0.0 0.0 0 138 -55.079 -55 0.7733 0 4832 3486 138 nf_output/networking/components/component_348.graphml0000644000000000017500000000623715006474363021260 0ustar root 260.222 0.0 0.0 0 348 307.166 0.0 0.0 0 348 349.176 0.0 0.0 0 348 335.161 0.0 0.0 0 348 333.145 0.0 0.0 0 348 -74.939 -74 0.7174 0 896 3041 348 -27.995 -27 0.8652 0 2216 3041 348 -14.015 -14 0.8557 0 3452 3041 348 -2.016 -2 0.7517 0 3041 2990 348 nf_output/networking/components/component_19.graphml0000644000000000017500000003327215006474363021172 0ustar root 302.305 0.0 0.0 0 19 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 358.368 0.0 0.0 0 19 246.243 0.0 0.0 0 19 312.326 0.0 0.0 0 19 330.333 0.0 0.0 0 19 Z1517722710 COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 InChI=1S/C16H25N3O3/c1-16(2,10-21-3)15(20)19-8-4-5-12(9-19)13-17-14(22-18-13)11-6-7-11/h11-12H,4-10H2,1-3H3 Organoheterocyclic compounds Piperidines N-acylpiperidines Pseudoalkaloids nan Alkaloids 186.185 0.0 0.0 0 19 200.201 0.0 0.0 0 19 Spectral Match to N-(Dodecanoyl)-sphing-4-enine-1-phosphate from NIST14 nan nan nan nan nan nan nan nan 288.277 0.0 0.0 0 19 ANISOMYCIN COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1 InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1 Benzenoids Phenol ethers Anisoles Ornithine alkaloids Pyrrolidine alkaloids Alkaloids 284.295 0.0 0.0 0 19 Spectral Match to Octadecanamide from NIST14 nan nan nan nan nan nan nan nan 450.744 0.0 0.0 0 19 274.274 0.0 0.0 0 19 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 228.232 0.0 0.0 0 19 -56.063 -56 0.9322 0 2103 3726 19 -28.028 -28 0.9373 0 2103 2906 19 -14.028 -14 0.9084 0 2103 1429 19 -56.062 -56 0.9364 0 2103 693 19 -28.031 -28 0.9899 0 2103 1100 19 -112.125 -112 0.9145 0 693 3726 19 -28.035 -28 0.9368 0 2906 3726 19 -84.094 -84 0.9341 0 1100 3726 19 -70.091 -70 0.8487 0 3726 1429 19 -84.09 -84 0.8678 0 693 2906 19 -28.031 -28 0.9248 0 693 1100 19 -112.125 -112 0.8786 0 193 2368 19 -28.031 -28 0.9267 0 2368 1312 19 -84.094 -84 0.9194 0 2368 485 19 -56.059 -56 0.9403 0 2906 1100 19 -42.056 -42 0.8838 0 2906 1429 19 -14.016 -14 0.8148 0 193 104 19 -84.094 -84 0.9091 0 193 1312 19 -28.031 -28 0.7942 0 193 485 19 -162.467 -162 0.7971 0 5636 1429 19 -3.982 -3 0.8535 0 1312 1429 19 -14.003 -14 0.9401 0 1100 1429 19 -56.063 -56 0.9345 0 485 1312 19 -10.021 -10 0.8032 0 1312 1100 19 nf_output/networking/components/component_106.graphml0000644000000000017500000000725715006474363021253 0ustar root 199.155 0.0 0.0 0 106 Capryloylglycine - 40.0 eV CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) nan nan nan Fatty amides N-acyl amines Fatty acids 199.154 0.0 0.0 0 106 199.152 0.0 0.0 0 106 0.003 0 0.7771 0 187 185 106 0.001 0 0.9565 0 185 186 106 0.002 0 0.8004 0 187 186 106 nf_output/networking/components/component_344.graphml0000644000000000017500000000340615006474363021247 0ustar root 519.18 0.0 0.0 0 344 501.169 0.0 0.0 0 344 -18.011 -18 0.7391 0 6344 6236 344 nf_output/networking/components/component_11.graphml0000644000000000017500000000340615006474363021156 0ustar root 682.377 0.0 0.0 0 11 915.529 0.0 0.0 0 11 -116.576 -116 0.7367 0 5715 3206 11 nf_output/networking/components/component_267.graphml0000644000000000017500000000340015006474363021245 0ustar root 258.206 0.0 0.0 0 267 241.18 0.0 0.0 0 267 -17.026 -17 0.7109 0 859 667 267 nf_output/networking/components/component_125.graphml0000644000000000017500000000340615006474363021244 0ustar root 665.35 0.0 0.0 0 125 649.354 0.0 0.0 0 125 -15.996 -15 0.8302 0 6943 6913 125 nf_output/networking/components/component_248.graphml0000644000000000017500000000341115006474363021246 0ustar root 281.159 0.0 0.0 0 248 394.232 0.0 0.0 0 248 -113.073 -113 0.7997 0 1252 4599 248 nf_output/networking/components/component_121.graphml0000644000000000017500000000340415006474363021236 0ustar root 570.457 0.0 0.0 0 121 570.458 0.0 0.0 0 121 -0.001 0 0.8229 0 6620 6604 121 nf_output/networking/components/component_129.graphml0000644000000000017500000002267415006474363021260 0ustar root 301.285 0.0 0.0 0 129 329.316 0.0 0.0 0 129 423.279 0.0 0.0 0 129 371.326 0.0 0.0 0 129 SCHEMBL847278 COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC InChI=1S/C17H16O8/c1-8-4-11(19)14(17(22)24-3)12(5-8)25-15-10(16(20)21)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21) Benzenoids Benzene and substituted derivatives Diphenylethers Diphenyl ethers (DPEs) Fungal DPEs Polyketides 343.295 0.0 0.0 0 129 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 nan nan nan nan nan nan 287.233 0.0 0.0 0 129 315.264 0.0 0.0 0 129 11,12-DIMETHOXYDIHYDROKAWAIN COC1=CC(=O)OC(CCc2cc(OC)c(OC)cc2)C1 InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3 nan nan nan Styrylpyrones Kavalactones and derivatives Shikimates and Phenylpropanoids 285.29 0.0 0.0 0 129 Massbank:LU071403 N-[3-(Dimethylamino)propyl]dodecanamide CCCCCCCCCCCC(=O)NCCCN(C)C 1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids -15.995 -15 0.8655 0 2068 1338 129 -42.01 -42 0.9508 0 2068 3296 129 -28.031 -28 0.938 0 2068 2886 129 -121.994 -121 0.9168 0 2068 5180 129 -42.01 -42 0.9276 0 4123 2886 129 -137.989 -137 0.8145 0 1338 5180 129 -79.984 -79 0.7954 0 3296 5180 129 -84.093 -84 0.851 0 4123 1402 129 -56.062 -56 0.884 0 4123 2561 129 -28.031 -28 0.958 0 4123 3296 129 -58.005 -58 0.8053 0 1338 3296 129 -28.031 -28 0.8217 0 2561 3296 129 -56.062 -56 0.7736 0 1402 3296 129 -28.031 -28 0.9481 0 2561 1402 129 nf_output/networking/components/component_36.graphml0000644000000000017500000001163515006474363021170 0ustar root 428.112 0.0 0.0 0 36 [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 InChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1 nan nan nan nan nan nan 414.134 0.0 0.0 0 36 Candidate Glutathione-C7:3 (delta mass:106.0394) nan nan nan nan nan nan nan nan 449.116 0.0 0.0 0 36 493.106 0.0 0.0 0 36 458.123 0.0 0.0 0 36 -30.011 -30 0.8623 0 5254 5719 36 -21.004 -21 0.7014 0 5254 5613 36 -34.982 -34 0.7288 0 5613 5022 36 -43.99 -43 0.9513 0 5613 6159 36 nf_output/networking/components/component_221.graphml0000644000000000017500000000337115006474363021242 0ustar root 187.05 0.0 0.0 0 221 187.05 0.0 0.0 0 221 0.0 0 0.7284 0 107 108 221 nf_output/networking/components/component_225.graphml0000644000000000017500000000340415006474363021243 0ustar root 340.269 0.0 0.0 0 225 252.217 0.0 0.0 0 225 -88.052 -88 0.7938 0 773 3218 225 nf_output/networking/components/component_140.graphml0000644000000000017500000000340715006474363021242 0ustar root 477.111 0.0 0.0 0 140 530.199 0.0 0.0 0 140 -53.088 -53 0.7115 0 6017 6439 140 nf_output/networking/components/component_144.graphml0000644000000000017500000000340415006474363021243 0ustar root 629.373 0.0 0.0 0 144 515.331 0.0 0.0 0 144 -57.021 -57 0.7406 0 852 2537 144 nf_output/networking/components/component_74.graphml0000644000000000017500000000623715006474363021174 0ustar root 402.235 0.0 0.0 0 74 472.255 0.0 0.0 0 74 607.309 0.0 0.0 0 74 426.234 0.0 0.0 0 74 343.197 0.0 0.0 0 74 -59.038 -59 0.7042 0 4771 3286 74 -129.058 -129 0.7806 0 5975 3286 74 -264.112 -264 0.7561 0 3286 6803 74 -83.037 -83 0.7178 0 3286 5235 74 nf_output/networking/components/component_167.graphml0000644000000000017500000001072215006474363021251 0ustar root 432.277 0.0 0.0 0 167 464.268 0.0 0.0 0 167 466.283 0.0 0.0 0 167 450.288 0.0 0.0 0 167 434.293 0.0 0.0 0 167 448.272 0.0 0.0 0 167 -34.006 -34 0.8397 0 5825 5339 167 -18.011 -18 0.8969 0 5635 5339 167 -2.016 -2 0.9139 0 5339 5365 167 -15.996 -15 0.7483 0 5597 5801 167 -13.98 -13 0.7593 0 5635 5801 167 -15.995 -15 0.861 0 5825 5635 167 -31.99 -31 0.7703 0 5825 5365 167 -15.995 -15 0.7689 0 5635 5365 167 nf_output/networking/components/component_329.graphml0000644000000000017500000000340615006474363021252 0ustar root 399.255 0.0 0.0 0 329 213.121 0.0 0.0 0 329 -186.134 -186 0.8048 0 263 4735 329 nf_output/networking/components/component_78.graphml0000644000000000017500000000762415006474363021201 0ustar root 319.157 0.0 0.0 0 78 377.161 0.0 0.0 0 78 413.272 0.0 0.0 0 78 347.188 0.0 0.0 0 78 333.045 0.0 0.0 0 78 275.167 0.0 0.0 0 78 -43.99 -43 0.8193 0 1125 2629 78 -94.115 -94 0.7469 0 4988 2629 78 -44.116 -44 0.8129 0 4228 2895 78 -138.105 -138 0.7806 0 1125 4988 78 -80.227 -80 0.7908 0 4988 2895 78 -14.143 -14 0.7233 0 3393 2895 78 nf_output/networking/filtered_pairs.tsv0000644000000000017500000013741715006473632016654 0ustar rootCLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ 5712 6602 1 0.9685 -114.068 6286 6602 1 0.9694 -58.042 6330 6602 1 0.9625 -56.026 6602 6976 1 0.974 -118.099 6602 6676 1 0.9736 -2.015 6602 7045 1 0.9711 -174.125 6602 7047 1 0.9708 -176.141 6602 6863 1 0.9688 -60.057 6602 7094 1 0.9678 -234.183 6602 6972 1 0.9636 -116.083 5691 6286 1 0.966 -58.041 5712 6286 1 0.9661 -56.026 6286 6976 1 0.9713 -176.141 6286 6676 1 0.9712 -60.057 6286 6854 1 0.9701 -116.084 6286 6330 1 0.9699 -2.016 6286 6972 1 0.9596 -174.125 6286 7094 1 0.9579 -292.225 5712 6330 1 0.9835 -58.042 6330 6976 1 0.9843 -174.125 6330 7047 1 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0.7412 -76.128 1889 2466 280 0.7515 -13.959 306 359 280 0.7006 -3.988 2811 3579 281 0.7032 -28.087 3406 3982 282 0.7045 -17.973 6774 6809 284 0.8164 -13.998 6809 6846 284 0.7273 -14.016 6774 6846 284 0.8065 -28.014 1201 1516 287 0.8133 -12.521 5849 6086 291 0.7531 -15.995 6055 6086 291 0.8937 -2.016 5849 6055 291 0.7095 -13.979 1109 1445 292 0.8543 -13.979 1445 4224 292 0.824 -88.053 1109 2625 292 0.8061 -44.026 2625 4224 292 0.773 -58.006 1109 4224 292 0.8143 -102.032 1109 4865 292 0.7994 -132.079 2487 2966 296 0.8748 -18.014 2966 3408 296 0.7579 -15.992 7027 7108 300 0.9414 -104.048 1506 2921 307 0.7453 -38.136 86 261 309 0.8988 -30.000 261 449 309 0.7975 -13.997 5432 5690 311 0.9854 -17.027 5427 7130 312 0.7822 -436.213 5961 6328 316 0.8179 -42.169 5961 6491 316 0.7537 -71.185 2076 2896 317 0.7726 -28.031 847 2456 322 0.7214 -56.004 1893 2456 322 0.7209 -13.979 3366 4217 327 0.7942 -29.755 263 4735 329 0.8048 -186.134 902 1119 330 0.7163 -14.013 3958 5150 335 0.7121 -57.021 6236 6344 344 0.7391 -18.011 2602 3351 346 0.8415 -27.985 2856 3258 347 0.7436 -13.960 896 3041 348 0.7174 -74.939 2216 3041 348 0.8652 -27.995 2990 3041 348 0.7517 -2.016 3041 3452 348 0.8557 -14.015 1272 2354 353 0.7443 -29.946 5045 5970 359 0.7971 -56.035 3368 4484 376 0.7852 -42.010 4500 5083 383 0.8742 -28.032 3607 4152 384 0.9338 -18.010 3170 4598 385 0.7512 -56.062 nf_output/networking/network_singletons.graphml0000644000000000017500000371725615006474356020450 0ustar root 367.136 0.0 0.0 0 93 1271.95 0.0 0.0 0 34 309.206 0.0 0.0 0 26 309.205 0.0 0.0 0 86 326.202 0.0 0.0 0 9 259.105 0.0 0.0 0 142 686.468 0.0 0.0 0 1 372.231 0.0 0.0 0 254 297.374 0.0 0.0 0 27 313.2 0.0 0.0 0 58 MoNA:2452421 Blasticidin S CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan Alkaloids 359.228 0.0 0.0 0 56 364.269 0.0 0.0 0 34 341.12 0.0 0.0 0 93 217.128 0.0 0.0 0 233 490.27 0.0 0.0 0 203 1155.87 0.0 0.0 0 34 289.12 0.0 0.0 0 28 400.177 0.0 0.0 0 45 559.308 0.0 0.0 0 113 275.155 0.0 0.0 0 330 402.235 0.0 0.0 0 74 201.113 0.0 0.0 0 3 1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid CC1CCC(C(C)C)C(N)(C(=O)O)C1 InChI=1S/C11H21NO2/c1-7(2)9-5-4-8(3)6-11(9,12)10(13)14/h7-9H,4-6,12H2,1-3H3,(H,13,14) nan nan nan Monoterpenoids Menthane monoterpenoids|Monocyclic monoterpenoids Terpenoids 426.248 0.0 0.0 0 38 282.753 0.0 0.0 0 27 462.27 0.0 0.0 0 38 275.167 0.0 0.0 0 78 728.467 0.0 0.0 0 335 528.411 0.0 0.0 0 34 415.224 0.0 0.0 0 58 452.394 0.0 0.0 0 218 313.363 0.0 0.0 0 27 483.191 0.0 0.0 0 47 473.258 0.0 0.0 0 98 242.77 0.0 0.0 0 137 376.305 0.0 0.0 0 327 383.598 0.0 0.0 0 154 Spectral Match to p-tert-Octylphenol tetraglycol ether from NIST14 nan nan nan nan nan nan nan nan 674.187 0.0 0.0 0 34 280.852 0.0 0.0 0 67 347.185 0.0 0.0 0 87 688.499 0.0 0.0 0 58 211.144 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 446.275 0.0 0.0 0 38 802.552 0.0 0.0 0 1 367.16 0.0 0.0 0 34 Spectral Match to Hexapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 450.269 0.0 0.0 0 58 371.326 0.0 0.0 0 129 SCHEMBL847278 COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC InChI=1S/C17H16O8/c1-8-4-11(19)14(17(22)24-3)12(5-8)25-15-10(16(20)21)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21) Benzenoids Benzene and substituted derivatives Diphenylethers Diphenyl ethers (DPEs) Fungal DPEs Polyketides 297.082 0.0 0.0 0 227 519.18 0.0 0.0 0 344 187.05 0.0 0.0 0 221 369.22 0.0 0.0 0 58 349.176 0.0 0.0 0 348 299.221 0.0 0.0 0 58 571.709 0.0 0.0 0 20 4-aminobutanoic acid_dodecanoic acid CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids 338.117 0.0 0.0 0 385 496.421 0.0 0.0 0 20 397.222 0.0 0.0 0 58 281.991 0.0 0.0 0 27 PETROSELINIC ACID CCCCCCCCCCC/C=C\\CCCCC(=O)O "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 193.138 0.0 0.0 0 34 272.19 0.0 0.0 0 85 241.18 0.0 0.0 0 52 292.211 0.0 0.0 0 136 454.241 0.0 0.0 0 20 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 287.921 0.0 0.0 0 58 346.259 0.0 0.0 0 72 255.159 0.0 0.0 0 86 479.187 0.0 0.0 0 69 630.442 0.0 0.0 0 1 237.136 0.0 0.0 0 236 363.159 0.0 0.0 0 28 468.389 0.0 0.0 0 20 264.375 0.0 0.0 0 27 189.59 0.0 0.0 0 27 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 nan nan nan nan nan nan nan nan 314.193 0.0 0.0 0 20 301.285 0.0 0.0 0 129 200.201 0.0 0.0 0 19 Spectral Match to N-(Dodecanoyl)-sphing-4-enine-1-phosphate from NIST14 nan nan nan nan nan nan nan nan 380.191 0.0 0.0 0 33 248.091 0.0 0.0 0 158 N-Acetyl-L-tryptophan CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 355.134 0.0 0.0 0 214 281.051 0.0 0.0 0 67 307.132 0.0 0.0 0 10 317.195 0.0 0.0 0 7 730.447 0.0 0.0 0 20 LRN (known structural isomers: 15; isobaric peaks in run: 0) CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O InChI=1S/C16H31N7O5/c1-8(2)6-9(17)13(25)22-10(4-3-5-21-16(19)20)14(26)23-11(15(27)28)7-12(18)24/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 403.255 0.0 0.0 0 56 514.303 0.0 0.0 0 56 666.333 0.0 0.0 0 33 612.345 0.0 0.0 0 81 408.223 0.0 0.0 0 33 283.078 0.0 0.0 0 268 269.211 0.0 0.0 0 62 584.205 0.0 0.0 0 114 465.343 0.0 0.0 0 34 582.303 0.0 0.0 0 287 194.117 0.0 0.0 0 253 Ferulic Acid COc1cc(/C=C/C(=O)O)ccc1O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ nan nan nan Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 200.139 0.0 0.0 0 222 454.302 0.0 0.0 0 1 450.744 0.0 0.0 0 19 388.254 0.0 0.0 0 20 LKQ (known structural isomers: 7; isobaric peaks in run: 2) CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H33N5O5/c1-10(2)9-11(19)15(24)21-12(5-3-4-8-18)16(25)22-13(17(26)27)6-7-14(20)23/h10-13H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 258.279 0.0 0.0 0 83 466.228 0.0 0.0 0 33 419.311 0.0 0.0 0 92 167.116 0.0 0.0 0 243 293.136 0.0 0.0 0 3 393.151 0.0 0.0 0 3 621.821 0.0 0.0 0 20 726.244 0.0 0.0 0 29 2106.57 0.0 0.0 0 135 302.305 0.0 0.0 0 19 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 408.023 0.0 0.0 0 56 428.266 0.0 0.0 0 38 437.222 0.0 0.0 0 312 194.117 0.0 0.0 0 253 406.353 0.0 0.0 0 207 438.381 0.0 0.0 0 20 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" nan nan nan Monoterpenoids Monocyclic monoterpenoids Terpenoids 273.169 0.0 0.0 0 177 213.148 0.0 0.0 0 52 618.349 0.0 0.0 0 58 313.18 0.0 0.0 0 280 399.346 0.0 0.0 0 92 NCGC00385728-01 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(28-17-15(24)12(21)10(20)8-26-17)18(27-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan nan 862.609 0.0 0.0 0 228 235.154 0.0 0.0 0 27 1213.57 0.0 0.0 0 34 501.286 0.0 0.0 0 127 230.89 0.0 0.0 0 115 195.062 0.0 0.0 0 268 319.157 0.0 0.0 0 3 NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one CC\\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14 InChI=1S/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3 nan nan nan Diterpenoids Cassane diterpenoids Terpenoids 165.113 0.0 0.0 0 143 613.159 0.0 0.0 0 29 Spectral Match to Glutathione, oxidized from NIST14 C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 211.141 0.0 0.0 0 62 198.149 0.0 0.0 0 177 213.148 0.0 0.0 0 62 441.213 0.0 0.0 0 127 Phe-C19:2 O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCC=CCC=CCCCCC InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h6-7,9-10,17-19,21-22,26H,2-5,8,11-16,20,23-24H2,1H3,(H,29,30)(H,31,32) nan nan nan Fatty amides N-acyl amines Fatty acids 384.195 0.0 0.0 0 45 726.243 0.0 0.0 0 29 471.622 0.0 0.0 0 184 299.185 0.0 0.0 0 7 215.737 0.0 0.0 0 108 331.14 0.0 0.0 0 98 Z2086245656 COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 InChI=1S/C17H20N4O3/c1-24-14-6-2-4-12(8-14)5-3-7-21-16(22)15(20-17(21)23)9-13-10-18-11-19-13/h2,4,6,8,10-11,15H,3,5,7,9H2,1H3,(H,18,19)(H,20,23)/t15-/m0/s1 nan nan nan Histidine alkaloids Imidazole alkaloids Alkaloids 385.007 0.0 0.0 0 20 181.157 0.0 0.0 0 141 964.712 0.0 0.0 0 34 303.137 0.0 0.0 0 28 294.154 0.0 0.0 0 33 574.416 0.0 0.0 0 34 245.128 0.0 0.0 0 95 Spectral Match to Phe-Pro from NIST14 nan nan nan nan nan nan nan nan 264.163 0.0 0.0 0 162 571.324 0.0 0.0 0 56 373.817 0.0 0.0 0 56 214.084 0.0 0.0 0 4 600.515 0.0 0.0 0 20 Polidocanol CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids 393.159 0.0 0.0 0 198 740.464 0.0 0.0 0 20 233.115 0.0 0.0 0 27 Massbank:NA003096 (+)-Costunolide|Costunolide|(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C 1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids 244.093 0.0 0.0 0 76 394.352 0.0 0.0 0 20 632.438 0.0 0.0 0 20 359.164 0.0 0.0 0 77 652.411 0.0 0.0 0 20 211.143 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 163.098 0.0 0.0 0 205 Mebicar CN1C(=O)N(C)C2C1N(C)C(=O)N2C "InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3" Organoheterocyclic compounds Azolidines Imidazolidines Pseudoalkaloids Purine alkaloids Alkaloids 393.124 0.0 0.0 0 119 217.445 0.0 0.0 0 27 Spectral Match to Palmitoleoyl ethanolamide from NIST14 nan nan nan nan nan nan nan nan 601.247 0.0 0.0 0 119 237.221 0.0 0.0 0 141 Spectral Match to cis-9-Hexadecenoic acid from NIST14 CCCCCC/C=C\\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 419.309 0.0 0.0 0 92 476.272 0.0 0.0 0 170 277.113 0.0 0.0 0 33 3-hydroxybutyroyl 3-methoxytyramine [M+Na]+ COc1cc(CCNC(=O)CC(C)O)ccc1O "InChI=1S/C13H19NO4/c1-9(15)7-13(17)14-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H,14,17)" nan nan nan Tyrosine alkaloids Phenylethylamines Alkaloids 344.133 0.0 0.0 0 45 448.4 0.0 0.0 0 192 492.426 0.0 0.0 0 192 367.284 0.0 0.0 0 27 Dihydromuronic acid CC(=O)CCCCCCCCCCCCC[C@@H]1C(C(C)C(=O)O1)C(=O)O "InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17?,18-,19?/m1/s1" Organoheterocyclic compounds Lactones Gamma butyrolactones Fatty acyls Paraconic acids and derivatives Fatty acids 440.241 0.0 0.0 0 58 519.139 0.0 0.0 0 67 N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(N=C(C)O)C(O)C1O InChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-18(15-9-5-3-6-10-15)19(24(32)35-25)21(29)16-11-7-4-8-12-16/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28) Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan Shikimates and Phenylpropanoids 415.163 0.0 0.0 0 359 (3beta)-stigmast-5-en-3-ol OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3 Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Stigmastane steroids Terpenoids 505.294 0.0 0.0 0 239 297.1 0.0 0.0 0 67 299.11 0.0 0.0 0 93 402.15 0.0 0.0 0 45 177.136 0.0 0.0 0 27 Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14 nan nan nan nan nan nan nan nan 866.314 0.0 0.0 0 89 281.138 0.0 0.0 0 3 448.363 0.0 0.0 0 136 477.111 0.0 0.0 0 140 372.722 0.0 0.0 0 204 428.112 0.0 0.0 0 36 [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 InChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1 nan nan nan nan nan nan 279.159 0.0 0.0 0 48 394.179 0.0 0.0 0 385 525.219 0.0 0.0 0 18 610.184 0.0 0.0 0 67 Contaminants septum vial Thermo C4000-53 and C4000-54 serie nan nan nan nan nan nan 416.422 0.0 0.0 0 170 373.164 0.0 0.0 0 384 424.213 0.0 0.0 0 20 498.901 0.0 0.0 0 135 271.391 0.0 0.0 0 27 394.258 0.0 0.0 0 38 842.509 0.0 0.0 0 335 1306.64 0.0 0.0 0 175 467.162 0.0 0.0 0 270 335.149 0.0 0.0 0 3 251.185 0.0 0.0 0 34 378.203 0.0 0.0 0 56 389.117 0.0 0.0 0 376 262.763 0.0 0.0 0 20 491.053 0.0 0.0 0 9 193.48 0.0 0.0 0 27 250.112 0.0 0.0 0 275 374.253 0.0 0.0 0 58 318.3 0.0 0.0 0 194 407.189 0.0 0.0 0 292 978.693 0.0 0.0 0 228 736.542 0.0 0.0 0 164 246.243 0.0 0.0 0 19 449.116 0.0 0.0 0 36 1031.84 0.0 0.0 0 60 333.161 0.0 0.0 0 3 412.109 0.0 0.0 0 13 784.489 0.0 0.0 0 20 338.196 0.0 0.0 0 55 179.152 0.0 0.0 0 27 307.48 0.0 0.0 0 258 475.292 0.0 0.0 0 9 252.217 0.0 0.0 0 34 198.6 0.0 0.0 0 108 12-Hydroxydodecanoic acid CollisionEnergy:205060 O=C(O)CCCCCCCCCCCO "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)" nan nan nan Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids 405.263 0.0 0.0 0 54 GRR (known structural isomers: 2; isobaric peaks in run: 2) N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1 nan nan nan Small peptides Tripeptides Amino acids and Peptides 248.9 0.0 0.0 0 115 340.259 0.0 0.0 0 191 296.161 0.0 0.0 0 55 500.047 0.0 0.0 0 34 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids 229.25 0.0 0.0 0 95 Spectral Match to Ile-Pro from NIST14 nan nan nan nan nan nan nan nan 263.118 0.0 0.0 0 247 Dendrobine O=C1OC23C4N(C)CC5CCC(C13C2C(C)C)C45C InChI=1S/C16H23NO2/c1-8(2)11-15-10-6-5-9-7-17(4)12(14(9,10)3)16(11,15)19-13(15)18/h8-12H,5-7H2,1-4H3 nan nan nan Pseudoalkaloids Terpenoid alkaloids Alkaloids|Terpenoids 328.248 0.0 0.0 0 72 215.117 0.0 0.0 0 147 245.125 0.0 0.0 0 95 Spectral Match to Phe-Pro from NIST14 nan nan nan nan nan nan nan nan 279.134 0.0 0.0 0 287 Spectral Match to Tyr-Pro from NIST14 nan nan nan nan nan nan nan nan 557.22 0.0 0.0 0 93 713.463 0.0 0.0 0 20 412.298 0.0 0.0 0 34 361.082 0.0 0.0 0 98 346.331 0.0 0.0 0 194 585.327 0.0 0.0 0 58 536.365 0.0 0.0 0 67 3,4-di-O-galloylquinic acid O=C(O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Gallotannins|Simple phenolic acids Shikimates and Phenylpropanoids 325.122 0.0 0.0 0 3 227.098 0.0 0.0 0 309 841.289 0.0 0.0 0 56 775.987 0.0 0.0 0 56 398.174 0.0 0.0 0 45 342.227 0.0 0.0 0 68 208.054 0.0 0.0 0 93 386.168 0.0 0.0 0 45 573.115 0.0 0.0 0 99 265.111 0.0 0.0 0 119 790.581 0.0 0.0 0 34 466.283 0.0 0.0 0 167 348.217 0.0 0.0 0 296 374.229 0.0 0.0 0 56 380.3 0.0 0.0 0 104 304.299 0.0 0.0 0 272 methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O InChI=1S/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan Shikimates and Phenylpropanoids 848.623 0.0 0.0 0 34 425.181 0.0 0.0 0 176 317.15 0.0 0.0 0 91 1329.98 0.0 0.0 0 34 928.653 0.0 0.0 0 59 398.085 0.0 0.0 0 13 307.19 0.0 0.0 0 68 227.039 0.0 0.0 0 58 Spectral Match to 1,3-Dicyclohexylurea from NIST14 nan nan nan nan nan nan nan nan 413.272 0.0 0.0 0 78 659.664 0.0 0.0 0 20 beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0) CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C39H69N3O6/c1-6-7-8-12-34(45)48-28-17-19-39(5)31-18-20-38(4)29(26(2)13-16-33(44)42-24-10-9-22-41-23-11-21-40)14-15-30(38)35(31)37(47-27(3)43)36(46)32(39)25-28/h26,28-32,35-37,41,46H,6-25,40H2,1-5H3,(H,42,44)/t26-,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m1/s1 nan nan nan Steroids nan Terpenoids 2295.0 0.0 0.0 0 186 258.206 0.0 0.0 0 267 289.248 0.0 0.0 0 157 290.171 0.0 0.0 0 56 272.258 0.0 0.0 0 83 195.118 0.0 0.0 0 27 275.11 0.0 0.0 0 292 617.528 0.0 0.0 0 27 346.201 0.0 0.0 0 79 202.108 0.0 0.0 0 205 346.122 0.0 0.0 0 56 235.088 0.0 0.0 0 254 645.131 0.0 0.0 0 29 307.139 0.0 0.0 0 3 241.178 0.0 0.0 0 52 298.347 0.0 0.0 0 108 371.233 0.0 0.0 0 37 267.145 0.0 0.0 0 119 448.272 0.0 0.0 0 167 312.326 0.0 0.0 0 19 1505.74 0.0 0.0 0 175 471.198 0.0 0.0 0 359 493.214 0.0 0.0 0 107 502.323 0.0 0.0 0 60 680.48 0.0 0.0 0 128 cholic_acid_L-isoleucine_L-valine_Acetic-anhydride (known structural isomers: 2; isobaric peaks in run: 3) CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@H](C(=O)O)C(C)C InChI=1S/C37H62N2O8/c1-9-20(4)33(34(44)39-32(19(2)3)35(45)46)38-30(43)13-10-21(5)25-11-12-26-31-27(18-29(42)37(25,26)8)36(7)15-14-24(47-22(6)40)16-23(36)17-28(31)41/h19-21,23-29,31-33,41-42H,9-18H2,1-8H3,(H,38,43)(H,39,44)(H,45,46)/t20-,21+,23-,24+,25+,26-,27-,28+,29-,31-,32-,33-,36-,37+/m0/s1 nan nan nan Steroids Cholestane steroids Terpenoids 697.509 0.0 0.0 0 34 442.199 0.0 0.0 0 56 297.082 0.0 0.0 0 67 566.888 0.0 0.0 0 135 760.227 0.0 0.0 0 29 430.17 0.0 0.0 0 45 514.359 0.0 0.0 0 1 346.258 0.0 0.0 0 346 249.154 0.0 0.0 0 27 263.163 0.0 0.0 0 236 307.166 0.0 0.0 0 348 561.321 0.0 0.0 0 58 354.21 0.0 0.0 0 281 371.101 0.0 0.0 0 67 CAMPTOTHECIN CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" nan nan nan Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids 252.243 0.0 0.0 0 152 255.161 0.0 0.0 0 58 AKOS015823345 CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C InChI=1S/C14H23NO3/c1-13(2)10(14(13,3)4)11(16)15-7-5-9(6-8-15)12(17)18/h9-10H,5-8H2,1-4H3,(H,17,18) nan nan nan Monoterpenoids Carane monoterpenoids Terpenoids 260.222 0.0 0.0 0 348 482.405 0.0 0.0 0 20 212.164 0.0 0.0 0 177 Spectral Match to Dodecanedioic acid from NIST14 nan nan nan nan nan nan nan nan 536.163 0.0 0.0 0 56 564.302 0.0 0.0 0 58 415.233 0.0 0.0 0 20 Spectral Match to Nonaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 247.227 0.0 0.0 0 20 335.316 0.0 0.0 0 20 315.097 0.0 0.0 0 158 252.253 0.0 0.0 0 249 635.336 0.0 0.0 0 161 350.232 0.0 0.0 0 211 544.405 0.0 0.0 0 184 261.126 0.0 0.0 0 27 257.175 0.0 0.0 0 322 472.255 0.0 0.0 0 74 244.19 0.0 0.0 0 157 Brassylic acid - 40.0 eV C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 484.381 0.0 0.0 0 27 261.142 0.0 0.0 0 330 703.755 0.0 0.0 0 20 577.809 0.0 0.0 0 20 295.178 0.0 0.0 0 132 297.231 0.0 0.0 0 177 625.319 0.0 0.0 0 284 203.034 0.0 0.0 0 10 515.331 0.0 0.0 0 144 280.806 0.0 0.0 0 86 270.984 0.0 0.0 0 27 921.799 0.0 0.0 0 69 277.103 0.0 0.0 0 103 512.343 0.0 0.0 0 1 465.25 0.0 0.0 0 56 321.112 0.0 0.0 0 210 963.463 0.0 0.0 0 69 228.232 0.0 0.0 0 19 452.394 0.0 0.0 0 262 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 334.298 0.0 0.0 0 211 416.213 0.0 0.0 0 112 295.206 0.0 0.0 0 26 304.297 0.0 0.0 0 156 501.169 0.0 0.0 0 344 282.185 0.0 0.0 0 17 700.247 0.0 0.0 0 56 615.618 0.0 0.0 0 20 lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1) CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1 InChI=1S/C37H65N3O5/c1-6-10-35(43)45-28-17-18-36(4)27(23-28)12-13-29-31-15-14-30(37(31,5)33(24-32(29)36)44-26(3)41)25(2)11-16-34(42)40-22-8-7-20-39-21-9-19-38/h25,27-33,39H,6-24,38H2,1-5H3,(H,40,42)/t25-,27-,28-,29+,30-,31+,32+,33-,36+,37-/m1/s1 nan nan nan Ornithine alkaloids Polyamines Alkaloids 463.13 0.0 0.0 0 67 CHEMBL3787155 CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2 "InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17-/m0/s1" nan nan nan Tryptophan alkaloids nan Alkaloids 572.4 0.0 0.0 0 1 374.145 0.0 0.0 0 45 488.358 0.0 0.0 0 154 Asiatic Acid CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids 341.039 0.0 0.0 0 67 293.044 0.0 0.0 0 307 445.2 0.0 0.0 0 28 401.217 0.0 0.0 0 58 Massbank:FFF00099 24-Ethylcoprostanol C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C 1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Cholestane steroids|Stigmastane steroids Terpenoids 258.206 0.0 0.0 0 76 441.889 0.0 0.0 0 13 205.088 0.0 0.0 0 27 428.337 0.0 0.0 0 154 458.348 0.0 0.0 0 154 pomiferin CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones|Isoflavones Shikimates and Phenylpropanoids 869.753 0.0 0.0 0 20 389.269 0.0 0.0 0 54 399.21 0.0 0.0 0 93 189.113 0.0 0.0 0 137 449.276 0.0 0.0 0 56 297.073 0.0 0.0 0 67 267.133 0.0 0.0 0 56 Spectral Match to Thr-Phe from NIST14 C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 nan nan nan Small peptides Dipeptides Amino acids and Peptides 643.31 0.0 0.0 0 41 370.163 0.0 0.0 0 45 251.192 0.0 0.0 0 58 400.306 0.0 0.0 0 154 misoprostol CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1" Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Isoprostanes|Prostaglandins Fatty acids 312.23 0.0 0.0 0 204 345.227 0.0 0.0 0 7 3-hydroxylauroyl glutamic acid [M+H]+ CCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C17H31NO6/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14(17(23)24)10-11-16(21)22/h13-14,19H,2-12H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t13?,14-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 247.14 0.0 0.0 0 27 NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)- C[C@H]1C[C@@H]2O[C@]13CCC(=O)[C@@]3(C)C[C@@H]2C(=C)C(O)=O InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1 nan nan nan Sesquiterpenoids Pseudoguaiane sesquiterpenoids Terpenoids 500.508 0.0 0.0 0 9 449.201 0.0 0.0 0 33 224.063 0.0 0.0 0 42 364.169 0.0 0.0 0 21 978.961 0.0 0.0 0 20 696.437 0.0 0.0 0 20 455.159 0.0 0.0 0 127 432.296 0.0 0.0 0 38 Licoagroside B Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1 nan nan nan nan nan nan 281.049 0.0 0.0 0 3 276.108 0.0 0.0 0 69 465.378 0.0 0.0 0 20 468.366 0.0 0.0 0 20 histamine-C23:1 O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC InChI=1S/C28H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(32)31-24-23-27-29-25-26-30-27/h9-10,25-26H,2-8,11-24H2,1H3,(H,29,30)(H,31,32) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids 181.105 0.0 0.0 0 27 MoNA:2248403 NIN O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H Benzenoids Phenols Nitrophenols nan nan nan 493.106 0.0 0.0 0 36 589.163 0.0 0.0 0 127 285.29 0.0 0.0 0 129 Massbank:LU071403 N-[3-(Dimethylamino)propyl]dodecanamide CCCCCCCCCCCC(=O)NCCCN(C)C 1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids 578.298 0.0 0.0 0 161 294.116 0.0 0.0 0 162 507.191 0.0 0.0 0 182 327.892 0.0 0.0 0 204 MassbankEU:SM881002 Tris(1-chloro-2-propyl)phosphate|Tris(1-chloropropan-2-yl) phosphate CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl 1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters nan nan Fatty acids 318.166 0.0 0.0 0 56 337.236 0.0 0.0 0 257 401.276 0.0 0.0 0 56 281.159 0.0 0.0 0 248 450.288 0.0 0.0 0 167 570.385 0.0 0.0 0 1 521.297 0.0 0.0 0 56 247.154 0.0 0.0 0 7 459.655 0.0 0.0 0 20 Spectral Match to Decaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 411.053 0.0 0.0 0 20 WIK (known structural isomers: 17; isobaric peaks in run: 0) CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C23H35N5O4/c1-3-14(2)20(22(30)27-19(23(31)32)10-6-7-11-24)28-21(29)17(25)12-15-13-26-18-9-5-4-8-16(15)18/h4-5,8-9,13-14,17,19-20,26H,3,6-7,10-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t14-,17-,19-,20-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 315.264 0.0 0.0 0 129 11,12-DIMETHOXYDIHYDROKAWAIN COC1=CC(=O)OC(CCc2cc(OC)c(OC)cc2)C1 InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3 nan nan nan Styrylpyrones Kavalactones and derivatives Shikimates and Phenylpropanoids 468.389 0.0 0.0 0 218 330.333 0.0 0.0 0 19 Z1517722710 COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 InChI=1S/C16H25N3O3/c1-16(2,10-21-3)15(20)19-8-4-5-12(9-19)13-17-14(22-18-13)11-6-7-11/h11-12H,4-10H2,1-3H3 Organoheterocyclic compounds Piperidines N-acylpiperidines Pseudoalkaloids nan Alkaloids 555.179 0.0 0.0 0 270 306.562 0.0 0.0 0 20 284.295 0.0 0.0 0 19 Spectral Match to Octadecanamide from NIST14 nan nan nan nan nan nan nan nan 480.354 0.0 0.0 0 34 622.218 0.0 0.0 0 182 2108.9 0.0 0.0 0 186 199.152 0.0 0.0 0 106 347.188 0.0 0.0 0 78 358.212 0.0 0.0 0 20 223.099 0.0 0.0 0 42 154.992 0.0 0.0 0 166 394.232 0.0 0.0 0 248 257.247 0.0 0.0 0 58 330.227 0.0 0.0 0 317 357.213 0.0 0.0 0 99 475.337 0.0 0.0 0 69 583.509 0.0 0.0 0 81 516.374 0.0 0.0 0 34 324.274 0.0 0.0 0 20 233.149 0.0 0.0 0 56 Spectral Match to Thr-Leu from NIST14 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 349.253 0.0 0.0 0 34 405.177 0.0 0.0 0 58 252.217 0.0 0.0 0 225 271.085 0.0 0.0 0 247 273.094 0.0 0.0 0 58 271.086 0.0 0.0 0 166 920.651 0.0 0.0 0 228 630.259 0.0 0.0 0 47 1053.76 0.0 0.0 0 228 598.319 0.0 0.0 0 56 326.123 0.0 0.0 0 281 292.227 0.0 0.0 0 156 406.994 0.0 0.0 0 198 164.118 0.0 0.0 0 137 551.309 0.0 0.0 0 122 679.411 0.0 0.0 0 20 371.103 0.0 0.0 0 20 LRH (known structural isomers: 23; isobaric peaks in run: 0) CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O InChI=1S/C18H32N8O4/c1-10(2)6-12(19)15(27)25-13(4-3-5-23-18(20)21)16(28)26-14(17(29)30)7-11-8-22-9-24-11/h8-10,12-14H,3-7,19H2,1-2H3,(H,22,24)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,23)/t12-,13-,14-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 475.285 0.0 0.0 0 107 306.29 0.0 0.0 0 152 320.179 0.0 0.0 0 21 1037.33 0.0 0.0 0 69 237.071 0.0 0.0 0 103 493.266 0.0 0.0 0 90 321.148 0.0 0.0 0 10 172.169 0.0 0.0 0 254 721.506 0.0 0.0 0 164 1562.16 0.0 0.0 0 34 201.069 0.0 0.0 0 222 915.529 0.0 0.0 0 11 257.15 0.0 0.0 0 9 305.65 0.0 0.0 0 27 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15?,16+,19-,20+/m0/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids Terpenoids 447.155 0.0 0.0 0 155 596.436 0.0 0.0 0 34 422.29 0.0 0.0 0 54 483.124 0.0 0.0 0 20 3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+ CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12 "InChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(30)19-27(31)28-18-17-22-21-29-26-16-15-24(32-2)20-25(22)26/h15-16,20-21,23,29-30H,3-14,17-19H2,1-2H3,(H,28,31)" nan nan nan Fatty amides N-acyl amines Fatty acids 333.205 0.0 0.0 0 159 223.093 0.0 0.0 0 280 204.123 0.0 0.0 0 14 280.136 0.0 0.0 0 162 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone CC(C)(C(=O)c1ccc(SC)cc1)N1CCOCC1 LWRBVKNFOYUCNP-UHFFFAOYSA-N Organic oxygen compounds Organooxygen compounds Carbonyl compounds nan nan Alkaloids 1097.79 0.0 0.0 0 34 474.067 0.0 0.0 0 13 710.126 0.0 0.0 0 20 331.18 0.0 0.0 0 307 312.137 0.0 0.0 0 353 289.146 0.0 0.0 0 14 873.435 0.0 0.0 0 312 703.205 0.0 0.0 0 29 379.156 0.0 0.0 0 3 186.185 0.0 0.0 0 19 471.183 0.0 0.0 0 93 475.259 0.0 0.0 0 146 266.099 0.0 0.0 0 268 772.578 0.0 0.0 0 34 329.113 0.0 0.0 0 98 468.389 0.0 0.0 0 218 344.243 0.0 0.0 0 254 285.205 0.0 0.0 0 177 319.157 0.0 0.0 0 78 464.286 0.0 0.0 0 38 253.935 0.0 0.0 0 27 Spectral Match to Palmitelaidic acid from NIST14 CCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 336.234 0.0 0.0 0 27 Protopine CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 GPTFURBXHJWNHR-UHFFFAOYSA-N nan nan nan Tyrosine alkaloids Isoquinoline alkaloids|Protopine alkaloids Alkaloids 188.128 0.0 0.0 0 58 Spectral Match to Azelaic acid from NIST14 nan nan nan nan nan nan nan nan 430.28 0.0 0.0 0 38 397.651 0.0 0.0 0 258 304.299 0.0 0.0 0 272 DAH-3-Keto-4-en O=C(/C=C/CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+ Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids 431.251 0.0 0.0 0 56 420.332 0.0 0.0 0 192 942.633 0.0 0.0 0 228 579.255 0.0 0.0 0 56 377.161 0.0 0.0 0 78 213.101 0.0 0.0 0 309 215.118 0.0 0.0 0 147 1985.48 0.0 0.0 0 2 424.938 0.0 0.0 0 34 Spectral Match to Heptapropylene glycol from NIST14 CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Glycerolipids Monoacylglycerols Fatty acids 311.118 0.0 0.0 0 3 255.089 0.0 0.0 0 85 acetic_acid_isobutyl_ester CC(C)COC(=O)C InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids 183.101 0.0 0.0 0 143 253.1 0.0 0.0 0 3 Lychnopholic acid O[C@H](C/C(C(O)=O)=C\\CC1)[C@@]2([H])[C@](CC2(C)C)([H])C1=C InChI=1S/C15H22O3/c1-9-5-4-6-10(14(17)18)7-12(16)13-11(9)8-15(13,2)3/h6,11-13,16H,1,4-5,7-8H2,2-3H3,(H,17,18)/b10-6+/t11-,12+,13+/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Caryophyllane sesquiterpenoids Terpenoids 339.138 0.0 0.0 0 44 744.51 0.0 0.0 0 1 263.137 0.0 0.0 0 9 255.055 0.0 0.0 0 166 297.089 0.0 0.0 0 227 358.27 0.0 0.0 0 56 318.273 0.0 0.0 0 346 449.098 0.0 0.0 0 98 668.366 0.0 0.0 0 56 274.274 0.0 0.0 0 19 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 315.135 0.0 0.0 0 91 197.128 0.0 0.0 0 95 cyclo(L-Val-L-Pro) nan nan nan nan nan nan nan nan 295.12 0.0 0.0 0 3 405.239 0.0 0.0 0 138 323.143 0.0 0.0 0 77 383.871 0.0 0.0 0 34 516.137 0.0 0.0 0 8 334.918 0.0 0.0 0 257 304.3 0.0 0.0 0 272 9-stearolic acid CCCCCCCCC#CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty acyls Hydrocarbons Fatty acids 343.197 0.0 0.0 0 74 350.16 0.0 0.0 0 138 888.661 0.0 0.0 0 34 204.124 0.0 0.0 0 275 494.259 0.0 0.0 0 33 191.175 0.0 0.0 0 27 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 nan nan nan nan nan nan nan nan 313.179 0.0 0.0 0 322 321.15 0.0 0.0 0 3 213.121 0.0 0.0 0 329 301.147 0.0 0.0 0 68 584.205 0.0 0.0 0 29 1504.12 0.0 0.0 0 34 534.233 0.0 0.0 0 20 427.222 0.0 0.0 0 43 430.913 0.0 0.0 0 135 441.893 0.0 0.0 0 34 359.028 0.0 0.0 0 67 242.281 0.0 0.0 0 14 187.096 0.0 0.0 0 14 335.161 0.0 0.0 0 348 635.385 0.0 0.0 0 20 302.196 0.0 0.0 0 37 526.43 0.0 0.0 0 20 219.105 0.0 0.0 0 280 338.41 0.0 0.0 0 27 Spectral Match to 13-Docosenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 265.125 0.0 0.0 0 119 387.232 0.0 0.0 0 58 414.321 0.0 0.0 0 154 315.19 0.0 0.0 0 216 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23) Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Podocarpane diterpenoids Terpenoids 389.232 0.0 0.0 0 383 269.211 0.0 0.0 0 101 229.143 0.0 0.0 0 62 365.154 0.0 0.0 0 3 283.669 0.0 0.0 0 20 Spectral Match to Hexaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCO)O InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 404.11 0.0 0.0 0 20 439.897 0.0 0.0 0 20 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" Organic nitrogen compounds Organonitrogen compounds Oximes Monoterpenoids Monocyclic monoterpenoids Terpenoids 423.744 0.0 0.0 0 20 3-hydroxyhexadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 370.295 0.0 0.0 0 154 718.419 0.0 0.0 0 250 503.798 0.0 0.0 0 20 Spectral Match to Undecaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 374.14 0.0 0.0 0 190 226.046 0.0 0.0 0 27 426.203 0.0 0.0 0 56 Spectral Match to Tyr-Pro-Phe from NIST14 nan nan nan nan nan nan nan nan 575.329 0.0 0.0 0 58 371.225 0.0 0.0 0 14 394.352 0.0 0.0 0 20 297.07 0.0 0.0 0 67 776.223 0.0 0.0 0 29 544.137 0.0 0.0 0 20 204.736 0.0 0.0 0 82 415.291 0.0 0.0 0 56 240.932 0.0 0.0 0 3 441.209 0.0 0.0 0 43 297.082 0.0 0.0 0 67 227.709 0.0 0.0 0 68 316.384 0.0 0.0 0 56 530.325 0.0 0.0 0 28 669.437 0.0 0.0 0 20 1097.82 0.0 0.0 0 34 674.409 0.0 0.0 0 20 323.138 0.0 0.0 0 3 1036.26 0.0 0.0 0 69 287.233 0.0 0.0 0 129 347.107 0.0 0.0 0 376 638.302 0.0 0.0 0 33 566.195 0.0 0.0 0 29 414.173 0.0 0.0 0 45 550.285 0.0 0.0 0 58 427.856 0.0 0.0 0 27 416.154 0.0 0.0 0 45 394.352 0.0 0.0 0 20 548.287 0.0 0.0 0 56 332.191 0.0 0.0 0 56 828.516 0.0 0.0 0 300 404.221 0.0 0.0 0 77 360.076 0.0 0.0 0 156 397.244 0.0 0.0 0 9 237.135 0.0 0.0 0 119 349.365 0.0 0.0 0 20 249.159 0.0 0.0 0 236 656.632 0.0 0.0 0 34 718.462 0.0 0.0 0 20 479.25 0.0 0.0 0 90 630.047 0.0 0.0 0 20 ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0) CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C38H67N3O5/c1-6-7-11-35(44)46-29-16-18-37(4)28(24-29)25-33(45-27(3)42)36-31-14-13-30(38(31,5)19-17-32(36)37)26(2)12-15-34(43)41-23-9-8-21-40-22-10-20-39/h26,28-33,36,40H,6-25,39H2,1-5H3,(H,41,43)/t26-,28+,29-,30-,31+,32+,33+,36+,37+,38-/m1/s1 nan nan nan Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids 239.375 0.0 0.0 0 20 Glutamine-Lysine (known structural isomers: 1; isobaric peaks in run: 4) NCCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O InChI=1S/C11H22N4O4/c12-6-2-1-3-8(11(18)19)15-10(17)7(13)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 336.192 0.0 0.0 0 44 360.129 0.0 0.0 0 45 490.221 0.0 0.0 0 269 482.405 0.0 0.0 0 20 482.236 0.0 0.0 0 291 321.182 0.0 0.0 0 44 289.089 0.0 0.0 0 292 492.172 0.0 0.0 0 215 933.595 0.0 0.0 0 20 448.29 0.0 0.0 0 38 291.126 0.0 0.0 0 14 896.461 0.0 0.0 0 41 433.096 0.0 0.0 0 58 267.172 0.0 0.0 0 204 Spectral Match to Tributyl phosphate from NIST14 CCCCOP(=O)(OCCCC)OCCCC InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters nan nan Fatty acids 366.071 0.0 0.0 0 27 327.125 0.0 0.0 0 214 358.368 0.0 0.0 0 19 399.256 0.0 0.0 0 24 345.205 0.0 0.0 0 216 305.155 0.0 0.0 0 3 535.238 0.0 0.0 0 33 295.19 0.0 0.0 0 26 VRG (known structural isomers: 5; isobaric peaks in run: 3) CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O InChI=1S/C13H26N6O4/c1-7(2)10(14)12(23)19-8(4-3-5-17-13(15)16)11(22)18-6-9(20)21/h7-8,10H,3-6,14H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H4,15,16,17)/t8-,10-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 1039.78 0.0 0.0 0 34 497.197 0.0 0.0 0 69 346.197 0.0 0.0 0 56 250.681 0.0 0.0 0 27 442.243 0.0 0.0 0 38 294.939 0.0 0.0 0 135 325.126 0.0 0.0 0 268 270.693 0.0 0.0 0 26 331.19 0.0 0.0 0 216 291.143 0.0 0.0 0 39 356.279 0.0 0.0 0 154 520.332 0.0 0.0 0 20 328.16 0.0 0.0 0 112 270.849 0.0 0.0 0 9 256.155 0.0 0.0 0 27 527.546 0.0 0.0 0 20 321.178 0.0 0.0 0 20 436.227 0.0 0.0 0 22 354.285 0.0 0.0 0 34 1039.75 0.0 0.0 0 34 279.16 0.0 0.0 0 39 454.265 0.0 0.0 0 311 458.123 0.0 0.0 0 36 351.698 0.0 0.0 0 20 3-hydroxytridecanoyl valine [M+Na]+ CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C "InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 554.176 0.0 0.0 0 67 Sincalide CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O "InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1" Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Linear peptides Amino acids and Peptides 391.186 0.0 0.0 0 55 422.312 0.0 0.0 0 34 598.658 0.0 0.0 0 34 Spectral Match to Decapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 377.087 0.0 0.0 0 3 218.918 0.0 0.0 0 27 427.246 0.0 0.0 0 46 203.12 0.0 0.0 0 233 240.445 0.0 0.0 0 27 2-oxopentadecanylammonium chloride nan nan nan nan nan nan 299.2 0.0 0.0 0 322 319.104 0.0 0.0 0 156 611.303 0.0 0.0 0 284 410.253 0.0 0.0 0 38 746.526 0.0 0.0 0 1 226.929 0.0 0.0 0 42 255.084 0.0 0.0 0 93 981.727 0.0 0.0 0 34 608.385 0.0 0.0 0 20 241.143 0.0 0.0 0 58 498.279 0.0 0.0 0 20 350.232 0.0 0.0 0 159 419.292 0.0 0.0 0 92 337.138 0.0 0.0 0 3 315.133 0.0 0.0 0 91 Row203833 CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 InChI=1S/C13H11N7OS/c1-2-20-11(9-4-3-5-21-9)18-19-13(20)22-12-16-7-8(6-14)10(15)17-12/h3-5,7H,2H2,1H3,(H2,15,16,17) Organosulfur compounds Thioethers Aryl thioethers nan nan nan 482.783 0.0 0.0 0 34 Spectral Match to Octapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 337.087 0.0 0.0 0 10 381.248 0.0 0.0 0 258 366.227 0.0 0.0 0 282 372.186 0.0 0.0 0 112 570.458 0.0 0.0 0 20 417.267 0.0 0.0 0 24 530.199 0.0 0.0 0 140 320.039 0.0 0.0 0 27 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid nan InChI=1S/C20H32O3/c113(1018(22)23)6819(4)14(2)7920(5)15(3)1116(21)1217(19)20/h11,1314,17H,610,12H2,15H3,(H,22,23) nan nan nan nan nan nan 395.942 0.0 0.0 0 20 HKK (known structural isomers: 2; isobaric peaks in run: 0) NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O InChI=1S/C18H33N7O4/c19-7-3-1-5-14(17(27)25-15(18(28)29)6-2-4-8-20)24-16(26)13(21)9-12-10-22-11-23-12/h10-11,13-15H,1-9,19-21H2,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 284.134 0.0 0.0 0 112 259.096 0.0 0.0 0 142 455.192 0.0 0.0 0 176 538.395 0.0 0.0 0 34 443.264 0.0 0.0 0 58 251.151 0.0 0.0 0 119 226.882 0.0 0.0 0 141 213.281 0.0 0.0 0 27 O-methylmellein C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1 InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(13-2)10(8)11(12)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1 Organoheterocyclic compounds Benzopyrans 2-benzopyrans Coumarins Isocoumarins Shikimates and Phenylpropanoids 784.49 0.0 0.0 0 20 307.097 0.0 0.0 0 210 162.994 0.0 0.0 0 243 403.218 0.0 0.0 0 56 293.137 0.0 0.0 0 3 403.255 0.0 0.0 0 56 412.269 0.0 0.0 0 38 261.114 0.0 0.0 0 196 457.338 0.0 0.0 0 56 665.35 0.0 0.0 0 125 280.19 0.0 0.0 0 110 290.196 0.0 0.0 0 58 297.082 0.0 0.0 0 67 343.151 0.0 0.0 0 99 170.117 0.0 0.0 0 58 Spectral Match to Azelaic acid from NIST14 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 626.202 0.0 0.0 0 114 581.319 0.0 0.0 0 122 352.371 0.0 0.0 0 27 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m1/s1 Benzenoids Phenols Methoxyphenols Aromatic polyketides Catechols with side chains Polyketides 376.507 0.0 0.0 0 56 408.217 0.0 0.0 0 28 543.314 0.0 0.0 0 316 417.214 0.0 0.0 0 56 237.148 0.0 0.0 0 30 239.127 0.0 0.0 0 118 304.284 0.0 0.0 0 194 283.479 0.0 0.0 0 4 197.14 0.0 0.0 0 62 297.082 0.0 0.0 0 67 846.421 0.0 0.0 0 20 MKK (known structural isomers: 2; isobaric peaks in run: 1) CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 366.283 0.0 0.0 0 104 411.206 0.0 0.0 0 166 288.277 0.0 0.0 0 19 ANISOMYCIN COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1 InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1 Benzenoids Phenol ethers Anisoles Ornithine alkaloids Pyrrolidine alkaloids Alkaloids 578.323 0.0 0.0 0 58 1869.39 0.0 0.0 0 2 444.985 0.0 0.0 0 56 262.216 0.0 0.0 0 71 326.941 0.0 0.0 0 20 Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4) NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1 nan nan nan Small peptides Dipeptides Amino acids and Peptides 183.101 0.0 0.0 0 309 315.253 0.0 0.0 0 177 VS1150000 - 40.0 eV CCCCOC(=O)CCCCCCCCC(=O)OCCCC InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 nan nan nan Fatty esters Wax monoesters Fatty acids 354.079 0.0 0.0 0 13 285.206 0.0 0.0 0 58 343.295 0.0 0.0 0 129 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 nan nan nan nan nan nan 570.458 0.0 0.0 0 121 251.17 0.0 0.0 0 279 MoNA:765095 Lidocaine-N-Oxide CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-] InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan nan 419.302 0.0 0.0 0 92 405.14 0.0 0.0 0 98 597.305 0.0 0.0 0 284 542.326 0.0 0.0 0 22 337.176 0.0 0.0 0 44 279.098 0.0 0.0 0 48 Spectral Match to Dibutyl phthalate from NIST14 nan nan nan nan nan nan nan nan 300.201 0.0 0.0 0 20 cyclo(tyrosyl-prolyl) O=C1C(Cc2ccc(O)cc2)N=C(O)C2CCCN12 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan Amino acids and Peptides 197.117 0.0 0.0 0 30 279.171 0.0 0.0 0 56 Spectral Match to Leu-Phe from NIST14 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 340.269 0.0 0.0 0 225 434.311 0.0 0.0 0 38 252.788 0.0 0.0 0 27 227.175 0.0 0.0 0 191 269.111 0.0 0.0 0 3 464.285 0.0 0.0 0 58 223.063 0.0 0.0 0 82 581.425 0.0 0.0 0 34 568.138 0.0 0.0 0 81 255.944 0.0 0.0 0 115 804.568 0.0 0.0 0 1 429.261 0.0 0.0 0 46 434.384 0.0 0.0 0 192 Simvastatin CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides 468.257 0.0 0.0 0 291 452.394 0.0 0.0 0 218 328.476 0.0 0.0 0 68 937.677 0.0 0.0 0 228 401.114 0.0 0.0 0 28 608.385 0.0 0.0 0 20 dehydroxynocardamine O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O InChI=1S/C27H48N6O8/c34-22-10-11-23(35)29-18-6-2-8-20-32(40)27(39)15-13-25(37)31-19-7-3-9-21-33(41)26(38)14-12-24(36)30-17-5-1-4-16-28-22/h40-41H,1-21H2,(H,28,34)(H,29,35)(H,30,36)(H,31,37) nan nan nan nan nan Alkaloids 629.373 0.0 0.0 0 144 714.597 0.0 0.0 0 34 446.089 0.0 0.0 0 20 278.259 0.0 0.0 0 27 Spectral Match to Pinolenic acid from NIST14 CCCCC/C=C\\C/C=C\\CC/C=C\\CCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13- Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 334.238 0.0 0.0 0 79 416.301 0.0 0.0 0 38 293.153 0.0 0.0 0 268 665.906 0.0 0.0 0 20 431.25 0.0 0.0 0 56 313.179 0.0 0.0 0 132 445.119 0.0 0.0 0 67 (1S,3R,6R,7S,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0 , .0 ,?.0?, .0 , ?]nonadecane-5,15,18-trione C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@]21O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20+/m1/s1 nan nan nan Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids 187.05 0.0 0.0 0 221 342.145 0.0 0.0 0 27 391.17 0.0 0.0 0 3 266.857 0.0 0.0 0 17 2-HBA O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O InChI=1S/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H/b11-9+,12-10+ Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids 401.218 0.0 0.0 0 56 392.243 0.0 0.0 0 56 319.136 0.0 0.0 0 292 370.207 0.0 0.0 0 45 688.484 0.0 0.0 0 1 363.171 0.0 0.0 0 3 383.206 0.0 0.0 0 58 258.206 0.0 0.0 0 157 589.134 0.0 0.0 0 58 272.258 0.0 0.0 0 76 443.25 0.0 0.0 0 56 165.991 0.0 0.0 0 82 362.271 0.0 0.0 0 156 279.722 0.0 0.0 0 58 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid O=C(O)CCCCCCCC(=O)OCC(O)CO InChI=1S/C12H22O6/c13-8-10(14)9-18-12(17)7-5-3-1-2-4-6-11(15)16/h10,13-14H,1-9H2,(H,15,16) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids 448.175 0.0 0.0 0 269 382.179 0.0 0.0 0 22 616.292 0.0 0.0 0 34 385.206 0.0 0.0 0 37 176.118 0.0 0.0 0 137 291.251 0.0 0.0 0 20 228.159 0.0 0.0 0 279 682.377 0.0 0.0 0 11 592.345 0.0 0.0 0 58 446.887 0.0 0.0 0 135 331.157 0.0 0.0 0 68 332.225 0.0 0.0 0 296 1111.28 0.0 0.0 0 20 259.154 0.0 0.0 0 177 266.107 0.0 0.0 0 275 297.12 0.0 0.0 0 67 649.354 0.0 0.0 0 125 757.487 0.0 0.0 0 20 VNK (known structural isomers: 5; isobaric peaks in run: 0) CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C15H29N5O5/c1-8(2)12(18)14(23)20-10(7-11(17)21)13(22)19-9(15(24)25)5-3-4-6-16/h8-10,12H,3-7,16,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)(H,24,25)/t9-,10-,12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 532.521 0.0 0.0 0 20 259.108 0.0 0.0 0 142 464.268 0.0 0.0 0 167 444.259 0.0 0.0 0 38 439.238 0.0 0.0 0 166 277.201 0.0 0.0 0 192 407.279 0.0 0.0 0 54 230.248 0.0 0.0 0 83 Harmaline COc1ccc2c(c1)=NC1=C(C)NCCC=21 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 nan nan nan Tryptophan alkaloids Carboline alkaloids Alkaloids 356.127 0.0 0.0 0 127 437.238 0.0 0.0 0 311 223.07 0.0 0.0 0 27 NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)- CC(C)[C@]1(O)CC[C@]2(C)C\\C=C(\\C)C[C@H](O)[C@@H]12 InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Daucane sesquiterpenoids Terpenoids 381.146 0.0 0.0 0 3 474.292 0.0 0.0 0 113 361.139 0.0 0.0 0 91 NCGC00385714-01 CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1 InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9+ Organic oxygen compounds Organooxygen compounds Carbonyl compounds Chromanes Azaphilones Polyketides 456.317 0.0 0.0 0 1 708.511 0.0 0.0 0 128 3a,7a,12a-C23-amine-stearoyl-chloride_fumaroyl-dichloride (known structural isomers: 5; isobaric peaks in run: 0) CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)/C=C/C(=O)Cl)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCN)CC[C@@H]12 InChI=1S/C45H76ClNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41(50)52-34-25-27-44(3)33(29-34)30-38(53-42(51)24-23-40(46)49)43-36-22-21-35(32(2)26-28-47)45(36,4)39(48)31-37(43)44/h23-24,32-39,43,48H,5-22,25-31,47H2,1-4H3/b24-23+/t32-,33+,34-,35-,36+,37+,38-,39+,43+,44+,45-/m1/s1 nan nan nan Steroids Cholestane steroids Terpenoids 311.185 0.0 0.0 0 26 pranolium CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12 "InChI=1S/C18H26NO2/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,20H,12-13H2,1-4H3/q+1" nan nan nan nan nan nan 435.195 0.0 0.0 0 37 309.812 0.0 0.0 0 27 415.233 0.0 0.0 0 56 314.211 0.0 0.0 0 296 603.387 0.0 0.0 0 56 680.298 0.0 0.0 0 20 468.137 0.0 0.0 0 8 325.14 0.0 0.0 0 55 360.747 0.0 0.0 0 56 283.117 0.0 0.0 0 3 Seritranolides D O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C InChI=1S/C15H20O5/c1-7-6-10(16)11(17)14(3)5-4-9-8(2)13(18)20-12(9)15(7,14)19/h6,8-9,11-12,17,19H,4-5H2,1-3H3/t8-,9+,11-,12+,14+,15+/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Sesquiterpenoids Eudesmane sesquiterpenoids Terpenoids 603.212 0.0 0.0 0 58 251.104 0.0 0.0 0 27 296.243 0.0 0.0 0 34 237.148 0.0 0.0 0 86 417.264 0.0 0.0 0 383 395.159 0.0 0.0 0 3 367.137 0.0 0.0 0 3 386.051 0.0 0.0 0 13 236.431 0.0 0.0 0 27 466.301 0.0 0.0 0 38 333.145 0.0 0.0 0 348 255.117 0.0 0.0 0 3 238.098 0.0 0.0 0 235 Radafaxine CC1NC(C)(C)COC1(O)c1cc(Cl)ccc1 "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1" Organoheterocyclic compounds Oxazinanes Morpholines nan nan Alkaloids 257.138 0.0 0.0 0 118 355.154 0.0 0.0 0 384 NCGC00180304-03!(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one [IIN-based: Match] COC1=C(C(=O)\\\\C=C\\\\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids 1044.74 0.0 0.0 0 59 762.445 0.0 0.0 0 250 295.226 0.0 0.0 0 62 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 nan nan nan nan nan nan nan nan 350.153 0.0 0.0 0 21 349.183 0.0 0.0 0 249 201.112 0.0 0.0 0 7 429.431 0.0 0.0 0 20 259.117 0.0 0.0 0 33 414.134 0.0 0.0 0 36 Candidate Glutathione-C7:3 (delta mass:106.0394) nan nan nan nan nan nan nan nan 698.731 0.0 0.0 0 56 200.201 0.0 0.0 0 108 390.341 0.0 0.0 0 27 238.201 0.0 0.0 0 34 322.186 0.0 0.0 0 33 450.305 0.0 0.0 0 38 278.139 0.0 0.0 0 162 432.277 0.0 0.0 0 167 385.336 0.0 0.0 0 27 331.19 0.0 0.0 0 55 321.165 0.0 0.0 0 69 299.221 0.0 0.0 0 280 346.55 0.0 0.0 0 327 349.151 0.0 0.0 0 94 328.191 0.0 0.0 0 37 199.155 0.0 0.0 0 106 Capryloylglycine - 40.0 eV CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) nan nan nan Fatty amides N-acyl amines Fatty acids 199.154 0.0 0.0 0 106 958.521 0.0 0.0 0 56 320.16 0.0 0.0 0 56 265.127 0.0 0.0 0 3 272.221 0.0 0.0 0 76 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) nan nan nan nan nan nan nan nan 268.19 0.0 0.0 0 110 267.125 0.0 0.0 0 3 NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo- CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O InChI=1S/C15H20O4/c1-4-10-9(3)13(17)8(2)7-15(10)11(14(18)19)5-6-12(15)16/h8,11H,4-7H2,1-3H3,(H,18,19) Lipids and lipid-like molecules Prenol lipids Monoterpenoids Sesquiterpenoids Acorane sesquiterpenoids Terpenoids 241.18 0.0 0.0 0 267 644.404 0.0 0.0 0 20 hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0) C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12 InChI=1S/C39H62O6/c1-6-8-10-11-12-14-16-36(42)44-28-21-23-39(5)32-22-24-38(4)30(27(3)17-20-35(40)41)18-19-31(38)29(32)26-34(33(39)25-28)45-37(43)15-13-9-7-2/h2,27-34H,6,8-26H2,1,3-5H3,(H,40,41)/t27-,28-,29+,30-,31+,32+,33+,34+,38-,39-/m1/s1 nan nan nan nan nan nan 478.41 0.0 0.0 0 207 468.389 0.0 0.0 0 218 251.132 0.0 0.0 0 3 NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone CC/C=C/C=C/C1(C)O\\C(=C/C1=O)CC(CO)OC InChI=1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+ Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides Furans Polyketides 634.875 0.0 0.0 0 135 606.348 0.0 0.0 0 58 755.551 0.0 0.0 0 34 363.147 0.0 0.0 0 3 442.105 0.0 0.0 0 9 755.259 0.0 0.0 0 29 760.227 0.0 0.0 0 29 347.135 0.0 0.0 0 3 613.353 0.0 0.0 0 56 434.293 0.0 0.0 0 167 260.201 0.0 0.0 0 71 348.254 0.0 0.0 0 282 620.364 0.0 0.0 0 58 169.097 0.0 0.0 0 143 363.164 0.0 0.0 0 33 332.331 0.0 0.0 0 156 366.206 0.0 0.0 0 10 320.707 0.0 0.0 0 27 361.166 0.0 0.0 0 3 557.975 0.0 0.0 0 34 237.185 0.0 0.0 0 58 591.936 0.0 0.0 0 20 282.191 0.0 0.0 0 353 1023.61 0.0 0.0 0 20 281.096 0.0 0.0 0 227 336.156 0.0 0.0 0 56 358.152 0.0 0.0 0 45 328.211 0.0 0.0 0 347 297.082 0.0 0.0 0 67 365.277 0.0 0.0 0 256 207.017 0.0 0.0 0 82 Asperlactone CC1C(O1)C2=CC(OC2=O)C(C)O InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3 Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides nan Polyketides 628.194 0.0 0.0 0 67 Contaminant vial septum ThermoFisher C5000-44B nan nan nan nan nan nan 339.134 0.0 0.0 0 3 379.137 0.0 0.0 0 94 300.217 0.0 0.0 0 56 1285.93 0.0 0.0 0 228 407.3 0.0 0.0 0 34 552.265 0.0 0.0 0 33 341.138 0.0 0.0 0 214 412.463 0.0 0.0 0 268 191.129 0.0 0.0 0 34 285.111 0.0 0.0 0 119 639.468 0.0 0.0 0 34 385.147 0.0 0.0 0 93 628.427 0.0 0.0 0 1 724.468 0.0 0.0 0 300 570.458 0.0 0.0 0 262 696.263 0.0 0.0 0 89 351.136 0.0 0.0 0 3 484.252 0.0 0.0 0 291 332.243 0.0 0.0 0 254 AKOS031636039 Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1 InChI=1S/C19H30N4O/c1-14-10-11-18(15(2)21-14)22-19(24)20-13-17-9-6-12-23(17)16-7-4-3-5-8-16/h10-11,16-17H,3-9,12-13H2,1-2H3,(H2,20,22,24) nan nan nan Lysine alkaloids Quinolizidine alkaloids Alkaloids 570.457 0.0 0.0 0 121 379.726 0.0 0.0 0 20 3-hydroxyheptadecanoyl alanine [M+Na]+ CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O "InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17(2)20(24)25/h17-18,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 349.057 0.0 0.0 0 3 415.234 0.0 0.0 0 56 437.203 0.0 0.0 0 127 375.179 0.0 0.0 0 87 275.2 0.0 0.0 0 55 375.13 0.0 0.0 0 98 412.184 0.0 0.0 0 45 556.231 0.0 0.0 0 18 353.09 0.0 0.0 0 3 321.156 0.0 0.0 0 6 296.705 0.0 0.0 0 27 211.142 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) nan nan nan Small peptides Dipeptides Amino acids and Peptides 830.619 0.0 0.0 0 34 207.139 0.0 0.0 0 27 Spectral Match to DL-Indole-3-lactic acid from NIST14 nan nan nan nan nan nan nan nan 298.347 0.0 0.0 0 108 215.118 0.0 0.0 0 147 271.128 0.0 0.0 0 3 304.284 0.0 0.0 0 194 420.231 0.0 0.0 0 22 333.045 0.0 0.0 0 78 403.204 0.0 0.0 0 203 Massbank:AC000717 Aurantiamide|N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 nan nan nan Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides 219.211 0.0 0.0 0 27 Albaflavenone nan nan nan nan nan nan 237.185 0.0 0.0 0 58 334.93 0.0 0.0 0 87 235.167 0.0 0.0 0 279 492.153 0.0 0.0 0 215 559.236 0.0 0.0 0 119 279.127 0.0 0.0 0 3 192.138 0.0 0.0 0 17 Spectral Match to Diethyltoluamide from NIST14 nan nan nan nan nan nan nan nan 327.038 0.0 0.0 0 67 211.152 0.0 0.0 0 95 580.296 0.0 0.0 0 33 355.134 0.0 0.0 0 44 393.308 0.0 0.0 0 256 399.255 0.0 0.0 0 329 268.186 0.0 0.0 0 27 476.306 0.0 0.0 0 20 RRQ (known structural isomers: 1; isobaric peaks in run: 3) N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H34N10O5/c18-9(3-1-7-24-16(20)21)13(29)26-10(4-2-8-25-17(22)23)14(30)27-11(15(31)32)5-6-12(19)28/h9-11H,1-8,18H2,(H2,19,28)(H,26,29)(H,27,30)(H,31,32)(H4,20,21,24)(H4,22,23,25)/t9-,10-,11-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 333.587 0.0 0.0 0 27 Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14 CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO InChI=1S/C18H34O4/c1-15(2)13-17(5,21-11-9-19)7-8-18(6,14-16(3)4)22-12-10-20/h15-16,19-20H,9-14H2,1-6H3 Organic oxygen compounds Organooxygen compounds Carbonyl compounds nan nan nan 776.232 0.0 0.0 0 67 Contaminant vial septum ThermoFisher C5000-44B nan nan nan nan nan nan 352.967 0.0 0.0 0 217 626.215 0.0 0.0 0 29 636.143 0.0 0.0 0 20 Nonoxynol-9 CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerophospholipids nan Fatty acids 360.827 0.0 0.0 0 27 yanuthone X2 nan nan nan nan nan nan 345.154 0.0 0.0 0 33 346.194 0.0 0.0 0 44 472.129 0.0 0.0 0 316 383.572 0.0 0.0 0 20 663.453 0.0 0.0 0 128 isoursocholic-acid_3-methylbut-2-enoyl-chloride_butyryl-chloride_4-aminobutanoic-acid-[Bile-acid] (known structural isomers: 185; isobaric peaks in run: 0) CCCC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCCC(=O)O)CC[C@H]3[C@H]12 InChI=1S/C37H59NO8/c1-7-9-33(43)46-29-20-24-19-25(45-34(44)18-22(2)3)15-16-36(24,5)28-21-30(39)37(6)26(12-13-27(37)35(28)29)23(4)11-14-31(40)38-17-8-10-32(41)42/h18,23-30,35,39H,7-17,19-21H2,1-6H3,(H,38,40)(H,41,42)/t23-,24+,25+,26-,27+,28+,29+,30+,35+,36+,37-/m1/s1 nan nan nan Steroids Cholane steroids Terpenoids 191.085 0.0 0.0 0 10 458.333 0.0 0.0 0 34 361.197 0.0 0.0 0 190 345.797 0.0 0.0 0 56 445.139 0.0 0.0 0 155 586.189 0.0 0.0 0 20 329.316 0.0 0.0 0 129 263.133 0.0 0.0 0 27 3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1 InChI=1S/C14H16O5/c1-8(15)4-11-6-9-5-10(17-2)7-12(18-3)13(9)14(16)19-11/h5-8,15H,4H2,1-3H3 nan nan nan Coumarins Isocoumarins Shikimates and Phenylpropanoids 327.28 0.0 0.0 0 27 290.269 0.0 0.0 0 194 429.25 0.0 0.0 0 58 607.309 0.0 0.0 0 74 271.916 0.0 0.0 0 115 294.238 0.0 0.0 0 34 696.437 0.0 0.0 0 20 352.168 0.0 0.0 0 22 249.135 0.0 0.0 0 119 445.212 0.0 0.0 0 203 Massbank:AC000711 Aurantiamide acetate|Asperglaucide, Lyciumamide|6.N-Benzoylphenylalanylphenylalinol acetate CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 302.196 0.0 0.0 0 317 388.153 0.0 0.0 0 45 351.166 0.0 0.0 0 6 318.181 0.0 0.0 0 44 Spectral Match to Leu-Trp from NIST14 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 474.291 0.0 0.0 0 20 179.127 0.0 0.0 0 27 341.153 0.0 0.0 0 77 420.17 0.0 0.0 0 98 747.969 0.0 0.0 0 20 255.195 0.0 0.0 0 101 762.737 0.0 0.0 0 20 306.163 0.0 0.0 0 21 464.185 0.0 0.0 0 192 906.672 0.0 0.0 0 34 230.428 0.0 0.0 0 7 2271703 - 40.0 eV C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids 432.28 0.0 0.0 0 20 507.31 0.0 0.0 0 239 263.21 0.0 0.0 0 103 355.069 0.0 0.0 0 67 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23) nan nan nan Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides 423.279 0.0 0.0 0 129 449.175 0.0 0.0 0 37 342.171 0.0 0.0 0 347 377.142 0.0 0.0 0 292 411.256 0.0 0.0 0 68 283.95 0.0 0.0 0 27 311.185 0.0 0.0 0 86 360.192 0.0 0.0 0 44 Candidate Tryptophan-C10:0 (delta mass:154.1352) nan nan nan nan nan nan nan nan 444.332 0.0 0.0 0 154 (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0 , ?.0?,?]hexadecane-5-carboxylic acid CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 InChI=1S/C25H40O5/c1-16(2)12-20(26)30-15-25(29)14-24-11-8-18-22(3,19(24)7-6-17(25)13-24)9-5-10-23(18,4)21(27)28/h16-19,29H,5-15H2,1-4H3,(H,27,28)/t17-,18+,19+,22-,23-,24+,25+/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Kaurane and Phyllocladane diterpenoids Terpenoids 161.065 0.0 0.0 0 205 502.374 0.0 0.0 0 154 514.298 0.0 0.0 0 316 226.816 0.0 0.0 0 42 688.52 0.0 0.0 0 20 384.197 0.0 0.0 0 44 674.393 0.0 0.0 0 250 436.254 0.0 0.0 0 58 540.649 0.0 0.0 0 34 Spectral Match to Nonapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 582.15 0.0 0.0 0 56 427.251 0.0 0.0 0 196 256.108 0.0 0.0 0 235 Radafaxine C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1" Organoheterocyclic compounds Oxazinanes Morpholines nan nan Alkaloids 702.213 0.0 0.0 0 67 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43) Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids 294.227 0.0 0.0 0 192 986.695 0.0 0.0 0 59 454.143 0.0 0.0 0 29 1169.85 0.0 0.0 0 228 442.172 0.0 0.0 0 45 865.487 0.0 0.0 0 92 274.201 0.0 0.0 0 62 564.358 0.0 0.0 0 20 1620.2 0.0 0.0 0 34 732.54 0.0 0.0 0 34 DGTS (34:5) nan nan nan nan nan nan nan nan 591.359 0.0 0.0 0 20 290.633 0.0 0.0 0 27 307.221 0.0 0.0 0 217 426.234 0.0 0.0 0 74 291.173 0.0 0.0 0 146 311.164 0.0 0.0 0 -1 389.193 0.0 0.0 0 -1 1318.66 0.0 0.0 0 -1 263.096 0.0 0.0 0 -1 255.195 0.0 0.0 0 -1 289.143 0.0 0.0 0 -1 693.454 0.0 0.0 0 -1 194.14 0.0 0.0 0 -1 707.32 0.0 0.0 0 -1 351.195 0.0 0.0 0 -1 375.18 0.0 0.0 0 -1 185.117 0.0 0.0 0 -1 228.232 0.0 0.0 0 -1 240.181 0.0 0.0 0 -1 347.192 0.0 0.0 0 -1 460.277 0.0 0.0 0 -1 282.279 0.0 0.0 0 -1 (2R,6R)-2-methyl-6-tridecylpiperidine CCCCCCCCCCCCC[C@@H]1N[C@@H](C)CCC1 InChI=1S/C19H39N/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(2)20-19/h18-20H,3-17H2,1-2H3/t18-,19-/m0/s1 nan nan nan Lysine alkaloids Piperidine alkaloids Alkaloids 319.2 0.0 0.0 0 -1 273.188 0.0 0.0 0 -1 158.995 0.0 0.0 0 -1 400.306 0.0 0.0 0 -1 203.139 0.0 0.0 0 -1 392.417 0.0 0.0 0 -1 223.064 0.0 0.0 0 -1 253.169 0.0 0.0 0 -1 391.174 0.0 0.0 0 -1 335.22 0.0 0.0 0 -1 185.12 0.0 0.0 0 -1 1-propionylpiperidine-3-carboxylic acid CCC(=O)N1CCCC(C(=O)O)C1 InChI=1S/C9H15NO3/c1-2-8(11)10-5-3-4-7(6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13) Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives nan nan nan 418.299 0.0 0.0 0 -1 1745.86 0.0 0.0 0 -1 1250.7 0.0 0.0 0 -1 274.191 0.0 0.0 0 -1 167.148 0.0 0.0 0 -1 451.357 0.0 0.0 0 -1 262.165 0.0 0.0 0 -1 330.186 0.0 0.0 0 -1 432.245 0.0 0.0 0 -1 397.276 0.0 0.0 0 -1 215.102 0.0 0.0 0 -1 229.135 0.0 0.0 0 -1 804.421 0.0 0.0 0 -1 229.143 0.0 0.0 0 -1 389.146 0.0 0.0 0 -1 1590.8 0.0 0.0 0 -1 195.052 0.0 0.0 0 -1 1157.53 0.0 0.0 0 -1 163.109 0.0 0.0 0 -1 414.14 0.0 0.0 0 -1 496.42 0.0 0.0 0 -1 182.081 0.0 0.0 0 -1 L-tyrosine CollisionEnergy:102040 N[C@@H](Cc1ccc(O)cc1)C(=O)O "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids 524.227 0.0 0.0 0 -1 868.431 0.0 0.0 0 -1 325.231 0.0 0.0 0 -1 327.078 0.0 0.0 0 -1 Massbank:LU049103 Triphenyl phosphate O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters nan nan Shikimates and Phenylpropanoids 348.217 0.0 0.0 0 -1 526.432 0.0 0.0 0 -1 495.245 0.0 0.0 0 -1 398.163 0.0 0.0 0 -1 216.196 0.0 0.0 0 -1 325.087 0.0 0.0 0 -1 426.248 0.0 0.0 0 -1 679.275 0.0 0.0 0 -1 200.165 0.0 0.0 0 -1 331.19 0.0 0.0 0 -1 324.109 0.0 0.0 0 -1 284.979 0.0 0.0 0 -1 404.232 0.0 0.0 0 -1 335.241 0.0 0.0 0 -1 657.366 0.0 0.0 0 -1 275.164 0.0 0.0 0 -1 309.173 0.0 0.0 0 -1 279.112 0.0 0.0 0 -1 333.054 0.0 0.0 0 -1 466.283 0.0 0.0 0 -1 158.085 0.0 0.0 0 -1 273.185 0.0 0.0 0 -1 293.106 0.0 0.0 0 -1 525.321 0.0 0.0 0 -1 565.343 0.0 0.0 0 -1 168.057 0.0 0.0 0 -1 318.264 0.0 0.0 0 -1 315.195 0.0 0.0 0 -1 282.144 0.0 0.0 0 -1 449.115 0.0 0.0 0 -1 274.165 0.0 0.0 0 -1 286.96 0.0 0.0 0 -1 394.179 0.0 0.0 0 -1 347.184 0.0 0.0 0 -1 339.158 0.0 0.0 0 -1 371.197 0.0 0.0 0 -1 416.264 0.0 0.0 0 -1 348.093 0.0 0.0 0 -1 241.174 0.0 0.0 0 -1 239.137 0.0 0.0 0 -1 219.972 0.0 0.0 0 -1 613.34 0.0 0.0 0 -1 257.121 0.0 0.0 0 -1 425.214 0.0 0.0 0 -1 327.25 0.0 0.0 0 -1 336.15 0.0 0.0 0 -1 1317.68 0.0 0.0 0 -1 446.683 0.0 0.0 0 -1 272.222 0.0 0.0 0 -1 275.106 0.0 0.0 0 -1 960.501 0.0 0.0 0 -1 298.222 0.0 0.0 0 -1 323.154 0.0 0.0 0 -1 337.155 0.0 0.0 0 -1 325.024 0.0 0.0 0 -1 309.123 0.0 0.0 0 -1 324.274 0.0 0.0 0 -1 643.239 0.0 0.0 0 -1 229.079 0.0 0.0 0 -1 562.925 0.0 0.0 0 -1 235.133 0.0 0.0 0 -1 764.331 0.0 0.0 0 -1 279.135 0.0 0.0 0 -1 413.239 0.0 0.0 0 -1 209.139 0.0 0.0 0 -1 956.167 0.0 0.0 0 -1 317.141 0.0 0.0 0 -1 (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide CCCCCCC/C=C/C=C/C(O)=NCCc1ccc(O)cc1 InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23)/b9-8+,11-10+ Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Aromatic polyketides Catechols with side chains Polyketides 292.808 0.0 0.0 0 -1 257.211 0.0 0.0 0 -1 685.435 0.0 0.0 0 -1 342.154 0.0 0.0 0 -1 279.611 0.0 0.0 0 -1 288.21 0.0 0.0 0 -1 237.119 0.0 0.0 0 -1 251.097 0.0 0.0 0 -1 349.124 0.0 0.0 0 -1 243.195 0.0 0.0 0 -1 188.037 0.0 0.0 0 -1 294.918 0.0 0.0 0 -1 567.267 0.0 0.0 0 -1 209.004 0.0 0.0 0 -1 MKN-003C CCC(C)(O)CCCCCC1C=CC(=O)O1 InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3 Organoheterocyclic compounds Dihydrofurans Furanones Miscellaneous polyketides Miscellaneous polyketides Polyketides 227.16 0.0 0.0 0 -1 405.19 0.0 0.0 0 -1 699.44 0.0 0.0 0 -1 810.948 0.0 0.0 0 -1 293.147 0.0 0.0 0 -1 411.164 0.0 0.0 0 -1 307.13 0.0 0.0 0 -1 333.849 0.0 0.0 0 -1 421.169 0.0 0.0 0 -1 1242.43 0.0 0.0 0 -1 336.216 0.0 0.0 0 -1 167.154 0.0 0.0 0 -1 523.384 0.0 0.0 0 -1 922.347 0.0 0.0 0 -1 349.497 0.0 0.0 0 -1 412.161 0.0 0.0 0 -1 619.244 0.0 0.0 0 -1 204.121 0.0 0.0 0 -1 293.174 0.0 0.0 0 -1 282.91 0.0 0.0 0 -1 422.277 0.0 0.0 0 -1 1069.76 0.0 0.0 0 -1 281.127 0.0 0.0 0 -1 207.032 0.0 0.0 0 -1 788.463 0.0 0.0 0 -1 522.271 0.0 0.0 0 -1 177.091 0.0 0.0 0 -1 184.054 0.0 0.0 0 -1 327.235 0.0 0.0 0 -1 413.182 0.0 0.0 0 -1 258.206 0.0 0.0 0 -1 397.148 0.0 0.0 0 -1 408.192 0.0 0.0 0 -1 614.265 0.0 0.0 0 -1 405.19 0.0 0.0 0 -1 468.389 0.0 0.0 0 -1 590.234 0.0 0.0 0 -1 315.195 0.0 0.0 0 -1 174.957 0.0 0.0 0 -1 369.153 0.0 0.0 0 -1 1971.0 0.0 0.0 0 -1 176.098 0.0 0.0 0 -1 323.17 0.0 0.0 0 -1 1093.56 0.0 0.0 0 -1 510.303 0.0 0.0 0 -1 394.237 0.0 0.0 0 -1 1138.37 0.0 0.0 0 -1 694.74 0.0 0.0 0 -1 367.332 0.0 0.0 0 -1 293.179 0.0 0.0 0 -1 381.051 0.0 0.0 0 -1 245.099 0.0 0.0 0 -1 563.307 0.0 0.0 0 -1 316.457 0.0 0.0 0 -1 406.543 0.0 0.0 0 -1 225.196 0.0 0.0 0 -1 Spectral Match to 1,3-Dicyclohexylurea from NIST14 nan nan nan nan nan nan nan nan 359.028 0.0 0.0 0 -1 223.063 0.0 0.0 0 -1 395.17 0.0 0.0 0 -1 226.699 0.0 0.0 0 -1 186.959 0.0 0.0 0 -1 343.976 0.0 0.0 0 -1 KKS (known structural isomers: 1; isobaric peaks in run: 0) NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)O InChI=1S/C15H31N5O5/c16-7-3-1-5-10(18)13(22)19-11(6-2-4-8-17)14(23)20-12(9-21)15(24)25/h10-12,21H,1-9,16-18H2,(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1 nan nan nan Small peptides Tripeptides Amino acids and Peptides 472.175 0.0 0.0 0 -1 1416.73 0.0 0.0 0 -1 347.124 0.0 0.0 0 -1 309.135 0.0 0.0 0 -1 195.174 0.0 0.0 0 -1 1106.55 0.0 0.0 0 -1 351.102 0.0 0.0 0 -1 263.096 0.0 0.0 0 -1 334.086 0.0 0.0 0 -1 535.223 0.0 0.0 0 -1 871.201 0.0 0.0 0 -1 451.23 0.0 0.0 0 -1 315.084 0.0 0.0 0 -1 261.217 0.0 0.0 0 -1 374.171 0.0 0.0 0 -1 1191.63 0.0 0.0 0 -1 282.118 0.0 0.0 0 -1 367.174 0.0 0.0 0 -1 307.189 0.0 0.0 0 -1 220.083 0.0 0.0 0 -1 284.295 0.0 0.0 0 -1 360.238 0.0 0.0 0 -1 472.354 0.0 0.0 0 -1 210.17 0.0 0.0 0 -1 264.122 0.0 0.0 0 -1 902.411 0.0 0.0 0 -1 275.189 0.0 0.0 0 -1 923.685 0.0 0.0 0 -1 220.133 0.0 0.0 0 -1 731.274 0.0 0.0 0 -1 444.332 0.0 0.0 0 -1 597.263 0.0 0.0 0 -1 389.224 0.0 0.0 0 -1 410.889 0.0 0.0 0 -1 421.183 0.0 0.0 0 -1 489.299 0.0 0.0 0 -1 315.134 0.0 0.0 0 -1 246.17 0.0 0.0 0 -1 518.309 0.0 0.0 0 -1 459.188 0.0 0.0 0 -1 351.157 0.0 0.0 0 -1 2166.6 0.0 0.0 0 -1 295.169 0.0 0.0 0 -1 323.106 0.0 0.0 0 -1 428.156 0.0 0.0 0 -1 414.195 0.0 0.0 0 -1 603.512 0.0 0.0 0 -1 554.174 0.0 0.0 0 -1 405.18 0.0 0.0 0 -1 289.188 0.0 0.0 0 -1 390.279 0.0 0.0 0 -1 407.228 0.0 0.0 0 -1 382.195 0.0 0.0 0 -1 386.181 0.0 0.0 0 -1 420.139 0.0 0.0 0 -1 195.138 0.0 0.0 0 -1 315.195 0.0 0.0 0 -1 251.047 0.0 0.0 0 -1 Diphenylphosphate OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 "InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)" Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters nan nan Shikimates and Phenylpropanoids 498.373 0.0 0.0 0 -1 643.369 0.0 0.0 0 -1 726.193 0.0 0.0 0 -1 1018.58 0.0 0.0 0 -1 429.266 0.0 0.0 0 -1 409.149 0.0 0.0 0 -1 271.226 0.0 0.0 0 -1 257.172 0.0 0.0 0 -1 391.161 0.0 0.0 0 -1 247.12 0.0 0.0 0 -1 288.195 0.0 0.0 0 -1 333.205 0.0 0.0 0 -1 255.186 0.0 0.0 0 -1 740.324 0.0 0.0 0 -1 461.223 0.0 0.0 0 -1 188.071 0.0 0.0 0 -1 378.264 0.0 0.0 0 -1 428.191 0.0 0.0 0 -1 369.311 0.0 0.0 0 -1 445.256 0.0 0.0 0 -1 195.949 0.0 0.0 0 -1 acridone CollisionEnergy:102040 O=c1c2ccccc2[nH]c2ccccc12 "InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)" nan nan nan Anthranilic acid alkaloids Acridone alkaloids Alkaloids 453.343 0.0 0.0 0 -1 209.154 0.0 0.0 0 -1 MassbankEU:ET131201 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one nan nan nan nan nan nan nan nan 495.261 0.0 0.0 0 -1 391.175 0.0 0.0 0 -1 176.057 0.0 0.0 0 -1 254.236 0.0 0.0 0 -1 185.985 0.0 0.0 0 -1 Se-methylselenocysteine (known structural isomers: 0; isobaric peaks in run: 2) C[Se]C[C@@H](C(=O)O)N InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides 319.181 0.0 0.0 0 -1 569.314 0.0 0.0 0 -1 223.064 0.0 0.0 0 -1 345.217 0.0 0.0 0 -1 349.164 0.0 0.0 0 -1 317.158 0.0 0.0 0 -1 151.098 0.0 0.0 0 -1 292.118 0.0 0.0 0 -1 366.3 0.0 0.0 0 -1 412.197 0.0 0.0 0 -1 520.298 0.0 0.0 0 -1 458.245 0.0 0.0 0 -1 430.171 0.0 0.0 0 -1 413.377 0.0 0.0 0 -1 450.693 0.0 0.0 0 -1 309.203 0.0 0.0 0 -1 436.154 0.0 0.0 0 -1 436.227 0.0 0.0 0 -1 404.301 0.0 0.0 0 -1 423.164 0.0 0.0 0 -1 190.05 0.0 0.0 0 -1 1985.48 0.0 0.0 0 -1 311.777 0.0 0.0 0 -1 398.146 0.0 0.0 0 -1 307.112 0.0 0.0 0 -1 529.766 0.0 0.0 0 -1 459.22 0.0 0.0 0 -1 297.082 0.0 0.0 0 -1 325.235 0.0 0.0 0 -1 866.463 0.0 0.0 0 -1 379.174 0.0 0.0 0 -1 214.976 0.0 0.0 0 -1 303.135 0.0 0.0 0 -1 217.159 0.0 0.0 0 -1 256.112 0.0 0.0 0 -1 349.201 0.0 0.0 0 -1 317.211 0.0 0.0 0 -1 533.294 0.0 0.0 0 -1 456.738 0.0 0.0 0 -1 616.309 0.0 0.0 0 -1 360.253 0.0 0.0 0 -1 594.452 0.0 0.0 0 -1 1154.61 0.0 0.0 0 -1 317.211 0.0 0.0 0 -1 396.194 0.0 0.0 0 -1 293.15 0.0 0.0 0 -1 243.088 0.0 0.0 0 -1 lumichrome nan nan nan nan nan nan 464.235 0.0 0.0 0 -1 298.346 0.0 0.0 0 -1 228.086 0.0 0.0 0 -1 215.126 0.0 0.0 0 -1 389.194 0.0 0.0 0 -1 249.123 0.0 0.0 0 -1 195.138 0.0 0.0 0 -1 311.257 0.0 0.0 0 -1 329.174 0.0 0.0 0 -1 279.152 0.0 0.0 0 -1 1329.67 0.0 0.0 0 -1 455.225 0.0 0.0 0 -1 562.267 0.0 0.0 0 -1 227.022 0.0 0.0 0 -1 861.472 0.0 0.0 0 -1 273.167 0.0 0.0 0 -1 409.166 0.0 0.0 0 -1 504.202 0.0 0.0 0 -1 313.121 0.0 0.0 0 -1 669.18 0.0 0.0 0 -1 163.99 0.0 0.0 0 -1 506.256 0.0 0.0 0 -1 377.208 0.0 0.0 0 -1 228.294 0.0 0.0 0 -1 Vitamin E acetate CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C "InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1" Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids 1384.79 0.0 0.0 0 -1 493.165 0.0 0.0 0 -1 681.203 0.0 0.0 0 -1 298.346 0.0 0.0 0 -1 349.144 0.0 0.0 0 -1 230.175 0.0 0.0 0 -1 466.241 0.0 0.0 0 -1 249.123 0.0 0.0 0 -1 1202.69 0.0 0.0 0 -1 183.095 0.0 0.0 0 -1 334.733 0.0 0.0 0 -1 315.128 0.0 0.0 0 -1 394.353 0.0 0.0 0 -1 859.403 0.0 0.0 0 -1 272.221 0.0 0.0 0 -1 302.269 0.0 0.0 0 -1 189.127 0.0 0.0 0 -1 1302.69 0.0 0.0 0 -1 315.195 0.0 0.0 0 -1 387.117 0.0 0.0 0 -1 1055.58 0.0 0.0 0 -1 341.232 0.0 0.0 0 -1 456.983 0.0 0.0 0 -1 577.233 0.0 0.0 0 -1 482.192 0.0 0.0 0 -1 601.338 0.0 0.0 0 -1 792.567 0.0 0.0 0 -1 207.158 0.0 0.0 0 -1 2,4-diacetylphloroglucinol CC(=O)c1c(O)cc(O)c(C(C)=O)c1O InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phloroglucinols Acyl phloroglucinols Polyketides 247.166 0.0 0.0 0 -1 NCGC00385962-01_C16H24O3_ CC1C\\C=C\\C=C/CCCCC(O)C\\C=C\\C(=O)O1 InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3/b3-2-,7-5+,13-9+ nan nan nan Macrolides Polyene macrolides Polyketides 206.154 0.0 0.0 0 -1 507.273 0.0 0.0 0 -1 678.507 0.0 0.0 0 -1 880.453 0.0 0.0 0 -1 191.085 0.0 0.0 0 -1 465.271 0.0 0.0 0 -1 585.371 0.0 0.0 0 -1 288.33 0.0 0.0 0 -1 583.271 0.0 0.0 0 -1 391.223 0.0 0.0 0 -1 331.19 0.0 0.0 0 -1 1779.0 0.0 0.0 0 -1 293.174 0.0 0.0 0 -1 902.411 0.0 0.0 0 -1 302.211 0.0 0.0 0 -1 234.149 0.0 0.0 0 -1 207.149 0.0 0.0 0 -1 450.974 0.0 0.0 0 -1 437.207 0.0 0.0 0 -1 218.139 0.0 0.0 0 -1 368.315 0.0 0.0 0 -1 205.072 0.0 0.0 0 -1 1148.58 0.0 0.0 0 -1 310.111 0.0 0.0 0 -1 537.535 0.0 0.0 0 -1 1058.72 0.0 0.0 0 -1 512.415 0.0 0.0 0 -1 176.972 0.0 0.0 0 -1 351.216 0.0 0.0 0 -1 346.201 0.0 0.0 0 -1 333.206 0.0 0.0 0 -1 219.191 0.0 0.0 0 -1 253.18 0.0 0.0 0 -1 331.194 0.0 0.0 0 -1 655.275 0.0 0.0 0 -1 233.128 0.0 0.0 0 -1 283.19 0.0 0.0 0 -1 260.498 0.0 0.0 0 -1 297.093 0.0 0.0 0 -1 422.384 0.0 0.0 0 -1 362.157 0.0 0.0 0 -1 288.253 0.0 0.0 0 -1 293.174 0.0 0.0 0 -1 1081.52 0.0 0.0 0 -1 532.189 0.0 0.0 0 -1 221.153 0.0 0.0 0 -1 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 0) CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids 183.046 0.0 0.0 0 -1 297.325 0.0 0.0 0 -1 341.266 0.0 0.0 0 -1 1515.83 0.0 0.0 0 -1 277.134 0.0 0.0 0 -1 431.213 0.0 0.0 0 -1 166.122 0.0 0.0 0 -1 217.119 0.0 0.0 0 -1 469.256 0.0 0.0 0 -1 489.802 0.0 0.0 0 -1 335.219 0.0 0.0 0 -1 238.216 0.0 0.0 0 -1 409.149 0.0 0.0 0 -1 856.391 0.0 0.0 0 -1 345.249 0.0 0.0 0 -1 327.175 0.0 0.0 0 -1 289.322 0.0 0.0 0 -1 471.321 0.0 0.0 0 -1 449.26 0.0 0.0 0 -1 680.337 0.0 0.0 0 -1 228.425 0.0 0.0 0 -1 281.099 0.0 0.0 0 -1 309.169 0.0 0.0 0 -1 601.367 0.0 0.0 0 -1 383.133 0.0 0.0 0 -1 397.164 0.0 0.0 0 -1 291.214 0.0 0.0 0 -1 441.169 0.0 0.0 0 -1 848.629 0.0 0.0 0 -1 215.128 0.0 0.0 0 -1 328.215 0.0 0.0 0 -1 446.612 0.0 0.0 0 -1 266.172 0.0 0.0 0 -1 300.369 0.0 0.0 0 -1 220.118 0.0 0.0 0 -1 Massbank:LU087003 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides 331.19 0.0 0.0 0 -1 227.156 0.0 0.0 0 -1 316.248 0.0 0.0 0 -1 490.287 0.0 0.0 0 -1 209.188 0.0 0.0 0 -1 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 nan nan nan nan nan nan nan nan 478.301 0.0 0.0 0 -1 412.194 0.0 0.0 0 -1 273.967 0.0 0.0 0 -1 261.057 0.0 0.0 0 -1 443.334 0.0 0.0 0 -1 654.479 0.0 0.0 0 -1 365.129 0.0 0.0 0 -1 174.128 0.0 0.0 0 -1 277.168 0.0 0.0 0 -1 415.234 0.0 0.0 0 -1 475.292 0.0 0.0 0 -1 204.841 0.0 0.0 0 -1 427.246 0.0 0.0 0 -1 287.48 0.0 0.0 0 -1 643.413 0.0 0.0 0 -1 394.352 0.0 0.0 0 -1 364.211 0.0 0.0 0 -1 367.136 0.0 0.0 0 -1 191.162 0.0 0.0 0 -1 345.169 0.0 0.0 0 -1 347.184 0.0 0.0 0 -1 423.164 0.0 0.0 0 -1 336.217 0.0 0.0 0 -1 341.102 0.0 0.0 0 -1 365.127 0.0 0.0 0 -1 256.263 0.0 0.0 0 -1 Spectral Match to Palmitamide from NIST14 nan nan nan nan nan nan nan nan 431.206 0.0 0.0 0 -1 230.175 0.0 0.0 0 -1 257.19 0.0 0.0 0 -1 422.123 0.0 0.0 0 -1 297.058 0.0 0.0 0 -1 207.144 0.0 0.0 0 -1 337.237 0.0 0.0 0 -1 1876.86 0.0 0.0 0 -1 345.185 0.0 0.0 0 -1 295.164 0.0 0.0 0 -1 479.287 0.0 0.0 0 -1 348.274 0.0 0.0 0 -1 237.173 0.0 0.0 0 -1 582.593 0.0 0.0 0 -1 682.305 0.0 0.0 0 -1 193.072 0.0 0.0 0 -1 846.313 0.0 0.0 0 -1 1633.83 0.0 0.0 0 -1 250.987 0.0 0.0 0 -1 393.154 0.0 0.0 0 -1 184.097 0.0 0.0 0 -1 403.232 0.0 0.0 0 -1 Massbank:LU052302 Acetyl tributyl citrate|tributyl 2-acetyloxypropane-1,2,3-tricarboxylate CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC 1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Fatty esters Wax monoesters Fatty acids 827.383 0.0 0.0 0 -1 253.178 0.0 0.0 0 -1 231.141 0.0 0.0 0 -1 271.153 0.0 0.0 0 -1 288.253 0.0 0.0 0 -1 221.098 0.0 0.0 0 -1 204.102 0.0 0.0 0 -1 304.212 0.0 0.0 0 -1 409.149 0.0 0.0 0 -1 297.082 0.0 0.0 0 -1 227.164 0.0 0.0 0 -1 241.089 0.0 0.0 0 -1 231.179 0.0 0.0 0 -1 394.129 0.0 0.0 0 -1 259.205 0.0 0.0 0 -1 272.229 0.0 0.0 0 -1 195.138 0.0 0.0 0 -1 465.166 0.0 0.0 0 -1 434.187 0.0 0.0 0 -1 217.105 0.0 0.0 0 -1 200.107 0.0 0.0 0 -1 409.124 0.0 0.0 0 -1 181.122 0.0 0.0 0 -1 916.569 0.0 0.0 0 -1 511.171 0.0 0.0 0 -1 229.195 0.0 0.0 0 -1 309.208 0.0 0.0 0 -1 487.149 0.0 0.0 0 -1 467.199 0.0 0.0 0 -1 989.533 0.0 0.0 0 -1 336.17 0.0 0.0 0 -1 217.105 0.0 0.0 0 -1 2178.84 0.0 0.0 0 -1 436.138 0.0 0.0 0 -1 252.072 0.0 0.0 0 -1 215.175 0.0 0.0 0 -1 1863.88 0.0 0.0 0 -1 190.979 0.0 0.0 0 -1 197.117 0.0 0.0 0 -1 446.195 0.0 0.0 0 -1 1040.61 0.0 0.0 0 -1 217.117 0.0 0.0 0 -1 616.177 0.0 0.0 0 -1 195.993 0.0 0.0 0 -1 319.27 0.0 0.0 0 -1 337.603 0.0 0.0 0 -1 289.176 0.0 0.0 0 -1 348.143 0.0 0.0 0 -1 271.19 0.0 0.0 0 -1 399.25 0.0 0.0 0 -1 Massbank:LU061002 Tris(2-butoxyethyl) phosphate CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids nan Fatty acids 1927.44 0.0 0.0 0 -1 516.374 0.0 0.0 0 -1 324.137 0.0 0.0 0 -1 469.255 0.0 0.0 0 -1 785.521 0.0 0.0 0 -1 464.12 0.0 0.0 0 -1 332.135 0.0 0.0 0 -1 222.135 0.0 0.0 0 -1 188.092 0.0 0.0 0 -1 421.16 0.0 0.0 0 -1 587.234 0.0 0.0 0 -1 944.515 0.0 0.0 0 -1 240.181 0.0 0.0 0 -1 363.183 0.0 0.0 0 -1 331.19 0.0 0.0 0 -1 256.154 0.0 0.0 0 -1 307.177 0.0 0.0 0 -1 297.189 0.0 0.0 0 -1 763.435 0.0 0.0 0 -1 332.143 0.0 0.0 0 -1 153.433 0.0 0.0 0 -1 1545.74 0.0 0.0 0 -1 317.05 0.0 0.0 0 -1 433.439 0.0 0.0 0 -1 1418.78 0.0 0.0 0 -1 275.14 0.0 0.0 0 -1 416.625 0.0 0.0 0 -1 449.781 0.0 0.0 0 -1 430.17 0.0 0.0 0 -1 341.259 0.0 0.0 0 -1 330.187 0.0 0.0 0 -1 430.144 0.0 0.0 0 -1 230.144 0.0 0.0 0 -1 trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan nan 1621.41 0.0 0.0 0 -1 491.253 0.0 0.0 0 -1 265.097 0.0 0.0 0 -1 327.214 0.0 0.0 0 -1 289.054 0.0 0.0 0 -1 316.384 0.0 0.0 0 -1 Roccellic acid O=C(O)C(CCCCCCCCCCCC)C(C)C(=O)O "InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Dicarboxylic acids Fatty acids 562.36 0.0 0.0 0 -1 299.2 0.0 0.0 0 -1 249.229 0.0 0.0 0 -1 299.153 0.0 0.0 0 -1 195.136 0.0 0.0 0 -1 934.499 0.0 0.0 0 -1 315.21 0.0 0.0 0 -1 532.223 0.0 0.0 0 -1 1526.75 0.0 0.0 0 -1 405.154 0.0 0.0 0 -1 216.11 0.0 0.0 0 -1 353.177 0.0 0.0 0 -1 470.272 0.0 0.0 0 -1 1184.66 0.0 0.0 0 -1 1872.98 0.0 0.0 0 -1 861.473 0.0 0.0 0 -1 302.071 0.0 0.0 0 -1 618.339 0.0 0.0 0 -1 374.269 0.0 0.0 0 -1 1386.52 0.0 0.0 0 -1 277.019 0.0 0.0 0 -1 Massbank:LU107906 Terbucarb|(2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate CNC(=O)OC1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C 1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19) Benzenoids Benzene and substituted derivatives Phenyl methylcarbamates nan nan Shikimates and Phenylpropanoids 274.077 0.0 0.0 0 -1 400.124 0.0 0.0 0 -1 182.19 0.0 0.0 0 -1 359.86 0.0 0.0 0 -1 161.132 0.0 0.0 0 -1 385.219 0.0 0.0 0 -1 173.078 0.0 0.0 0 -1 328.191 0.0 0.0 0 -1 560.159 0.0 0.0 0 -1 786.447 0.0 0.0 0 -1 351.18 0.0 0.0 0 -1 287.889 0.0 0.0 0 -1 181.845 0.0 0.0 0 -1 181.122 0.0 0.0 0 -1 522.415 0.0 0.0 0 -1 304.235 0.0 0.0 0 -1 317.174 0.0 0.0 0 -1 233.153 0.0 0.0 0 -1 301.18 0.0 0.0 0 -1 476.206 0.0 0.0 0 -1 384.129 0.0 0.0 0 -1 286.686 0.0 0.0 0 -1 618.361 0.0 0.0 0 -1 239.394 0.0 0.0 0 -1 430.128 0.0 0.0 0 -1 487.209 0.0 0.0 0 -1 322.128 0.0 0.0 0 -1 403.383 0.0 0.0 0 -1 193.159 0.0 0.0 0 -1 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 CC(C)CC(C)(C#CC(C)(CC(C)C)O)O InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 Organic oxygen compounds Organooxygen compounds Carbonyl compounds nan nan nan 249.124 0.0 0.0 0 -1 395.643 0.0 0.0 0 -1 271.107 0.0 0.0 0 -1 333.145 0.0 0.0 0 -1 304.118 0.0 0.0 0 -1 313.18 0.0 0.0 0 -1 243.134 0.0 0.0 0 -1 247.206 0.0 0.0 0 -1 364.197 0.0 0.0 0 -1 311.126 0.0 0.0 0 -1 406.641 0.0 0.0 0 -1 348.311 0.0 0.0 0 -1 706.34 0.0 0.0 0 -1 360.155 0.0 0.0 0 -1 234.097 0.0 0.0 0 -1 1696.59 0.0 0.0 0 -1 277.128 0.0 0.0 0 -1 MassbankEU:SM878101 Triethylcitrate|triethyl 2-hydroxypropane-1,2,3-tricarboxylate CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC 1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty esters Wax monoesters Fatty acids 308.901 0.0 0.0 0 -1 747.304 0.0 0.0 0 -1 316.14 0.0 0.0 0 -1 268.889 0.0 0.0 0 -1 277.118 0.0 0.0 0 -1 317.174 0.0 0.0 0 -1 385.204 0.0 0.0 0 -1 261.104 0.0 0.0 0 -1 337.234 0.0 0.0 0 -1 331.19 0.0 0.0 0 -1 326.269 0.0 0.0 0 -1 295.664 0.0 0.0 0 -1 333.135 0.0 0.0 0 -1 397.167 0.0 0.0 0 -1 436.254 0.0 0.0 0 -1 313.179 0.0 0.0 0 -1 395.137 0.0 0.0 0 -1 202.107 0.0 0.0 0 -1 346.202 0.0 0.0 0 -1 394.352 0.0 0.0 0 -1 362.305 0.0 0.0 0 -1 308.258 0.0 0.0 0 -1 219.138 0.0 0.0 0 -1 575.231 0.0 0.0 0 -1 425.188 0.0 0.0 0 -1 359.099 0.0 0.0 0 -1 178.123 0.0 0.0 0 -1 264.122 0.0 0.0 0 -1 372.165 0.0 0.0 0 -1 412.084 0.0 0.0 0 -1 694.24 0.0 0.0 0 -1 1064.94 0.0 0.0 0 -1 263.092 0.0 0.0 0 -1 332.185 0.0 0.0 0 -1 368.316 0.0 0.0 0 -1 289.889 0.0 0.0 0 -1 464.267 0.0 0.0 0 -1 270.282 0.0 0.0 0 -1 178.952 0.0 0.0 0 -1 501.303 0.0 0.0 0 -1 285.123 0.0 0.0 0 -1 355.133 0.0 0.0 0 -1 194.129 0.0 0.0 0 -1 291.125 0.0 0.0 0 -1 330.206 0.0 0.0 0 -1 235.148 0.0 0.0 0 -1 472.303 0.0 0.0 0 -1 311.031 0.0 0.0 0 -1 892.419 0.0 0.0 0 -1 785.521 0.0 0.0 0 -1 297.082 0.0 0.0 0 -1 239.095 0.0 0.0 0 -1 639.361 0.0 0.0 0 -1 487.288 0.0 0.0 0 -1 304.165 0.0 0.0 0 -1 311.05 0.0 0.0 0 -1 227.148 0.0 0.0 0 -1 440.228 0.0 0.0 0 -1 2418.37 0.0 0.0 0 -1 275.638 0.0 0.0 0 -1 236.938 0.0 0.0 0 -1 311.148 0.0 0.0 0 -1 806.666 0.0 0.0 0 -1 287.164 0.0 0.0 0 -1 307.189 0.0 0.0 0 -1 266.138 0.0 0.0 0 -1 401.272 0.0 0.0 0 -1 185.12 0.0 0.0 0 -1 275.2 0.0 0.0 0 -1 153.091 0.0 0.0 0 -1 313.18 0.0 0.0 0 -1 268.154 0.0 0.0 0 -1 5-Methoxy-6-hydroxyflavone COc1c2c(=O)cc(-c3ccccc3)oc2ccc1O InChI=1S/C16H12O4/c1-19-16-11(17)7-8-13-15(16)12(18)9-14(20-13)10-5-3-2-4-6-10/h2-9,17H,1H3 Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids 1243.61 0.0 0.0 0 -1 170.091 0.0 0.0 0 -1 204.098 0.0 0.0 0 -1 743.394 0.0 0.0 0 -1 234.134 0.0 0.0 0 -1 345.206 0.0 0.0 0 -1 347.142 0.0 0.0 0 -1 587.548 0.0 0.0 0 -1 307.114 0.0 0.0 0 -1 446.718 0.0 0.0 0 -1 1088.65 0.0 0.0 0 -1 342.117 0.0 0.0 0 -1 405.19 0.0 0.0 0 -1 233.162 0.0 0.0 0 -1 331.19 0.0 0.0 0 -1 296.135 0.0 0.0 0 -1 N6,N6-Dimethyladenosine CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 nan nan nan Nucleosides Purine nucleos(t)ides Carbohydrates 397.379 0.0 0.0 0 -1 344.112 0.0 0.0 0 -1 328.297 0.0 0.0 0 -1 290.045 0.0 0.0 0 -1 358.227 0.0 0.0 0 -1 518.317 0.0 0.0 0 -1 325.206 0.0 0.0 0 -1 691.362 0.0 0.0 0 -1 190.108 0.0 0.0 0 -1 242.13 0.0 0.0 0 -1 396.163 0.0 0.0 0 -1 265.139 0.0 0.0 0 -1 223.069 0.0 0.0 0 -1 460.204 0.0 0.0 0 -1 380.181 0.0 0.0 0 -1 (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide OC(/C=C\\c1ccc(O)cc1)=NCCCCN=C(O)/C=C/c1ccc(O)cc1 InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7-,14-8+ Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids 231.135 0.0 0.0 0 -1 823.279 0.0 0.0 0 -1 184.112 0.0 0.0 0 -1 1080.58 0.0 0.0 0 -1 384.274 0.0 0.0 0 -1 312.166 0.0 0.0 0 -1 321.242 0.0 0.0 0 -1 371.242 0.0 0.0 0 -1 346.227 0.0 0.0 0 -1 562.344 0.0 0.0 0 -1 377.175 0.0 0.0 0 -1 318.3 0.0 0.0 0 -1 Sodium Tetradecyl Sulfate CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters nan nan nan 197.19 0.0 0.0 0 -1 354.275 0.0 0.0 0 -1 707.353 0.0 0.0 0 -1 238.093 0.0 0.0 0 -1 407.169 0.0 0.0 0 -1 420.232 0.0 0.0 0 -1 213.081 0.0 0.0 0 -1 598.319 0.0 0.0 0 -1 223.988 0.0 0.0 0 -1 284.184 0.0 0.0 0 -1 395.131 0.0 0.0 0 -1 355.117 0.0 0.0 0 -1 453.209 0.0 0.0 0 -1 379.15 0.0 0.0 0 -1 273.253 0.0 0.0 0 -1 337.139 0.0 0.0 0 -1 369.297 0.0 0.0 0 -1 272.201 0.0 0.0 0 -1 288.019 0.0 0.0 0 -1 242.175 0.0 0.0 0 -1 322.31 0.0 0.0 0 -1 358.223 0.0 0.0 0 -1 764.331 0.0 0.0 0 -1 397.116 0.0 0.0 0 -1 343.13 0.0 0.0 0 -1 305.174 0.0 0.0 0 -1 299.201 0.0 0.0 0 -1 348.217 0.0 0.0 0 -1 221.153 0.0 0.0 0 -1 Massbank:NA001628 alpha-Cyperone CC1=C2CC(CCC2(CCC1=O)C)C(=C)C 1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eudesmane sesquiterpenoids Terpenoids 291.24 0.0 0.0 0 -1 348.154 0.0 0.0 0 -1 206.14 0.0 0.0 0 -1 467.181 0.0 0.0 0 -1 293.135 0.0 0.0 0 -1 323.122 0.0 0.0 0 -1 211.133 0.0 0.0 0 -1 369.116 0.0 0.0 0 -1 292.501 0.0 0.0 0 -1 657.367 0.0 0.0 0 -1 227.022 0.0 0.0 0 -1 308.113 0.0 0.0 0 -1 538.39 0.0 0.0 0 -1 185.019 0.0 0.0 0 -1 Asperlactone CC1C(O1)C2=CC(OC2=O)C(C)O InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3 nan nan nan Cyclic polyketides nan Polyketides 1678.24 0.0 0.0 0 -1 574.319 0.0 0.0 0 -1 525.288 0.0 0.0 0 -1 385.207 0.0 0.0 0 -1 416.264 0.0 0.0 0 -1 286.237 0.0 0.0 0 -1 406.389 0.0 0.0 0 -1 392.279 0.0 0.0 0 -1 361.189 0.0 0.0 0 -1 358.237 0.0 0.0 0 -1 361.22 0.0 0.0 0 -1 347.185 0.0 0.0 0 -1 313.082 0.0 0.0 0 -1 297.083 0.0 0.0 0 -1 358.25 0.0 0.0 0 -1 374.232 0.0 0.0 0 -1 540.447 0.0 0.0 0 -1 1104.53 0.0 0.0 0 -1 394.352 0.0 0.0 0 -1 240.14 0.0 0.0 0 -1 430.264 0.0 0.0 0 -1 279.091 0.0 0.0 0 -1 934.807 0.0 0.0 0 -1 289.089 0.0 0.0 0 -1 271.169 0.0 0.0 0 -1 239.143 0.0 0.0 0 -1 308.259 0.0 0.0 0 -1 273.185 0.0 0.0 0 -1 281.153 0.0 0.0 0 -1 Z1210015022 O=C(CC1OCCc2ccccc21)NCc1ccccc1 InChI=1S/C18H19NO2/c20-18(19-13-14-6-2-1-3-7-14)12-17-16-9-5-4-8-15(16)10-11-21-17/h1-9,17H,10-13H2,(H,19,20) nan nan nan nan nan nan 277.179 0.0 0.0 0 -1 475.272 0.0 0.0 0 -1 253.285 0.0 0.0 0 -1 383.162 0.0 0.0 0 -1 250.216 0.0 0.0 0 -1 395.134 0.0 0.0 0 -1 346.201 0.0 0.0 0 -1 287.125 0.0 0.0 0 -1 354.539 0.0 0.0 0 -1 348.723 0.0 0.0 0 -1 333.205 0.0 0.0 0 -1 356.154 0.0 0.0 0 -1 302.155 0.0 0.0 0 -1 335.162 0.0 0.0 0 -1 234.162 0.0 0.0 0 -1 888.661 0.0 0.0 0 -1 312.196 0.0 0.0 0 -1 321.148 0.0 0.0 0 -1 333.167 0.0 0.0 0 -1 332.127 0.0 0.0 0 -1 1880.05 0.0 0.0 0 -1 620.365 0.0 0.0 0 -1 1000.67 0.0 0.0 0 -1 192.124 0.0 0.0 0 -1 785.137 0.0 0.0 0 -1 1045.52 0.0 0.0 0 -1 282.133 0.0 0.0 0 -1 613.416 0.0 0.0 0 -1 318.269 0.0 0.0 0 -1 305.247 0.0 0.0 0 -1 279.133 0.0 0.0 0 -1 464.267 0.0 0.0 0 -1 346.295 0.0 0.0 0 -1 279.202 0.0 0.0 0 -1 231.138 0.0 0.0 0 -1 329.217 0.0 0.0 0 -1 375.155 0.0 0.0 0 -1 268.212 0.0 0.0 0 -1 287.983 0.0 0.0 0 -1 221.096 0.0 0.0 0 -1 4-Hydroxychalcone O=C(/C=C/c1ccc(O)cc1)c1ccccc1 InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+ nan nan nan Flavonoids Chalcones Shikimates and Phenylpropanoids 278.139 0.0 0.0 0 -1 Lysine-Tryptophan (known structural isomers: 1; isobaric peaks in run: 4) NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 352.305 0.0 0.0 0 -1 1206.65 0.0 0.0 0 -1 448.233 0.0 0.0 0 -1 222.968 0.0 0.0 0 -1 421.175 0.0 0.0 0 -1 326.359 0.0 0.0 0 -1 366.206 0.0 0.0 0 -1 275.221 0.0 0.0 0 -1 643.389 0.0 0.0 0 -1 506.116 0.0 0.0 0 -1 379.175 0.0 0.0 0 -1 279.136 0.0 0.0 0 -1 167.154 0.0 0.0 0 -1 378.299 0.0 0.0 0 -1 1401.69 0.0 0.0 0 -1 903.455 0.0 0.0 0 -1 393.209 0.0 0.0 0 -1 292.085 0.0 0.0 0 -1 405.19 0.0 0.0 0 -1 1354.77 0.0 0.0 0 -1 299.254 0.0 0.0 0 -1 glycine_pentadecanoic acid CCCCCCCCCCCCCCC(=O)NCC(=O)O InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids 742.965 0.0 0.0 0 -1 21345_1 nan nan nan nan nan nan 293.135 0.0 0.0 0 -1 256.1 0.0 0.0 0 -1 325.092 0.0 0.0 0 -1 1260.64 0.0 0.0 0 -1 287.2 0.0 0.0 0 -1 279.134 0.0 0.0 0 -1 179.093 0.0 0.0 0 -1 607.954 0.0 0.0 0 -1 305.174 0.0 0.0 0 -1 352.165 0.0 0.0 0 -1 276.119 0.0 0.0 0 -1 319.129 0.0 0.0 0 -1 194.092 0.0 0.0 0 -1 199.146 0.0 0.0 0 -1 351.215 0.0 0.0 0 -1 258.206 0.0 0.0 0 -1 246.17 0.0 0.0 0 -1 257.103 0.0 0.0 0 -1 1524.81 0.0 0.0 0 -1 257.15 0.0 0.0 0 -1 271.179 0.0 0.0 0 -1 357.203 0.0 0.0 0 -1 302.084 0.0 0.0 0 -1 218.139 0.0 0.0 0 -1 382.223 0.0 0.0 0 -1 209.138 0.0 0.0 0 -1 1294.66 0.0 0.0 0 -1 328.222 0.0 0.0 0 -1 538.299 0.0 0.0 0 -1 729.498 0.0 0.0 0 -1 223.063 0.0 0.0 0 -1 226.064 0.0 0.0 0 -1 171.065 0.0 0.0 0 -1 426.176 0.0 0.0 0 -1 198.149 0.0 0.0 0 -1 345.189 0.0 0.0 0 -1 297.12 0.0 0.0 0 -1 407.952 0.0 0.0 0 -1 302.196 0.0 0.0 0 -1 393.929 0.0 0.0 0 -1 398.289 0.0 0.0 0 -1 588.245 0.0 0.0 0 -1 370.112 0.0 0.0 0 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-209 0.7846 0 4386 6765 58 -53.048 -53 0.8542 0 4386 5403 58 -223.142 -223 0.7916 0 4386 6799 58 -205.928 -205 0.7685 0 4386 6755 58 -14.078 -14 0.7988 0 6755 6789 58 -152.88 -152 0.7737 0 6755 5403 58 -17.214 -17 0.8817 0 6755 6799 58 -41.026 -41 0.7394 0 23 225 82 -29.94 -29 0.7808 0 3881 2980 156 -38.052 -38 0.8465 0 4353 5100 22 -30.011 -30 0.872 0 4353 3545 22 -320.049 -320 0.9435 0 6820 1625 34 -116.248 -116 0.9771 0 6820 7033 34 -63.969 -63 0.7639 0 4433 5615 37 -7.008 -7 0.7084 0 461 547 279 -28.019 -28 0.7877 0 6765 6829 58 -156.091 -156 0.884 0 6765 5403 58 -14.003 -14 0.9003 0 6765 6799 58 -80.099 -80 0.9287 0 2924 4947 68 -18.014 -18 0.8748 0 2966 2487 296 -88.261 -88 0.9575 0 6529 6902 20 -191.826 -191 0.9767 0 6529 7048 20 -30.046 -30 0.9482 0 6529 6737 20 -83.064 -83 0.9174 0 4285 1621 20 -186.984 -186 0.8568 0 1181 5786 192 -3.859 -3 0.8641 0 328 310 27 -14.009 -14 0.8696 0 4331 4004 3 -28.056 -28 0.8555 0 4331 3517 3 -14.013 -14 0.8103 0 4331 4661 3 -45.058 -45 0.8867 0 7013 6940 128 -13.98 -13 0.7093 0 5376 5615 37 -17.468 -17 0.8183 0 2214 2792 27 -41.626 -41 0.8254 0 2214 960 27 -88.362 -88 0.9682 0 6957 6762 20 -44.155 -44 0.9613 0 6957 6873 20 -49.94 -49 0.708 0 2777 1128 55 -78.049 -78 0.8076 0 1281 3864 3 -17.152 -17 0.8859 0 6789 6829 58 -436.297 -436 0.949 0 1625 7033 34 -2.005 -2 0.894 0 1625 1575 34 -14.047 -14 0.856 0 4004 3517 3 -15.996 -15 0.8067 0 5828 5637 38 -12.008 -12 0.8448 0 805 974 3 -24.01 -24 0.8328 0 805 1189 3 -18.01 -18 0.9258 0 580 820 235 -29.021 -29 0.8626 0 6373 6167 59 -44.026 -44 0.8371 0 4351 3169 250 -43.99 -43 0.9365 0 3485 2199 21 -29.316 -29 0.7836 0 198 498 7 -86.037 -86 0.8564 0 875 3316 33 -5.005 -5 0.8107 0 4513 4430 27 -47.072 -47 0.7983 0 584 140 34 -2.016 -2 0.9139 0 5339 5365 167 -58.056 -58 0.8755 0 4430 2792 27 -55.99 -55 0.755 0 2936 1128 55 -29.986 -29 0.8383 0 3446 4272 94 -120.984 -120 0.7405 0 2855 5615 37 0.001 0 0.9565 0 185 186 106 -179.547 -179 0.765 0 6039 2013 56 -15.996 -15 0.8535 0 2653 3093 56 -13.995 -13 0.8076 0 945 755 3 -1.998 -1 0.8947 0 945 974 3 -14.0 -14 0.8734 0 945 1189 3 -12.002 -12 0.9448 0 974 1189 3 -4.003 -4 0.843 0 974 1010 3 -103.565 -103 0.9537 0 6902 7048 20 -44.116 -44 0.9457 0 6902 6978 20 -170.094 -170 0.883 0 6799 5403 58 -214.902 -214 0.9026 0 7056 6470 34 -12.011 -12 0.8074 0 3897 3515 3 -2.484 -2 0.7545 0 4248 4325 29 -14.031 -14 0.8656 0 3319 3864 3 -198.119 -198 0.7713 0 6812 5050 56 -189.101 -189 0.9423 0 3902 6522 33 -18.01 -18 0.9088 0 3902 3316 33 -40.12 -40 0.8039 0 2636 3851 27 -30.074 -30 0.8814 0 2636 1397 27 -12.109 -12 0.8633 0 3864 3372 3 -10.03 -10 0.9206 0 3864 3515 3 -27.578 -27 0.9501 0 6762 6581 20 -44.207 -44 0.9882 0 6762 6873 20 -30.001 -30 0.8398 0 3687 4474 45 -13.96 -13 0.7436 0 2856 3258 347 -28.031 -28 0.869 0 3976 4595 256 -74.019 -74 0.9391 0 6853 7005 67 -148.038 -148 0.9332 0 6853 7080 67 -13.956 -13 0.9007 0 3182 3517 3 -232.168 -232 0.9029 0 4878 6887 34 -28.031 -28 0.947 0 6522 6713 33 -35.976 -35 0.751 0 1323 721 119 -40.249 -40 0.8052 0 4192 3013 87 -30.01 -30 0.9298 0 2682 3521 6 -14.015 -14 0.7841 0 2132 1480 194 -68.063 -68 0.7551 0 5100 3545 22 -42.008 -42 0.809 0 4788 5558 203 -28.031 -28 0.8989 0 2822 3599 67 -59.094 -59 0.8455 0 960 2792 27 -92.641 -92 0.8181 0 960 3851 27 -44.026 -44 0.9721 0 6014 5340 20 -74.019 -74 0.9419 0 7080 7005 67 -45.746 -45 0.7271 0 3548 2224 217 -13.998 -13 0.8073 0 3336 3841 44 -42.169 -42 0.8179 0 5961 6328 316 -36.647 -36 0.8198 0 2792 1397 27 -132.079 -132 0.9935 0 6991 6581 20 -54.019 -54 0.719 0 4474 5511 45 -42.011 -42 0.837 0 2605 3841 44 -169.958 -169 0.8353 0 5786 1576 192 -132.078 -132 0.9545 0 5340 6581 20 -58.042 -58 0.7614 0 5549 6246 154 nf_output/networking/network.graphml0000644000000000017500000304651315006474356016172 0ustar root 367.136 0.0 0.0 0 93 1271.95 0.0 0.0 0 34 309.206 0.0 0.0 0 26 309.205 0.0 0.0 0 86 326.202 0.0 0.0 0 9 259.105 0.0 0.0 0 142 686.468 0.0 0.0 0 1 372.231 0.0 0.0 0 254 297.374 0.0 0.0 0 27 313.2 0.0 0.0 0 58 MoNA:2452421 Blasticidin S CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan Alkaloids 359.228 0.0 0.0 0 56 364.269 0.0 0.0 0 34 341.12 0.0 0.0 0 93 217.128 0.0 0.0 0 233 490.27 0.0 0.0 0 203 1155.87 0.0 0.0 0 34 289.12 0.0 0.0 0 28 400.177 0.0 0.0 0 45 559.308 0.0 0.0 0 113 275.155 0.0 0.0 0 330 402.235 0.0 0.0 0 74 201.113 0.0 0.0 0 3 1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid CC1CCC(C(C)C)C(N)(C(=O)O)C1 InChI=1S/C11H21NO2/c1-7(2)9-5-4-8(3)6-11(9,12)10(13)14/h7-9H,4-6,12H2,1-3H3,(H,13,14) nan nan nan Monoterpenoids Menthane monoterpenoids|Monocyclic monoterpenoids Terpenoids 426.248 0.0 0.0 0 38 282.753 0.0 0.0 0 27 462.27 0.0 0.0 0 38 275.167 0.0 0.0 0 78 728.467 0.0 0.0 0 335 528.411 0.0 0.0 0 34 415.224 0.0 0.0 0 58 452.394 0.0 0.0 0 218 313.363 0.0 0.0 0 27 483.191 0.0 0.0 0 47 473.258 0.0 0.0 0 98 242.77 0.0 0.0 0 137 376.305 0.0 0.0 0 327 383.598 0.0 0.0 0 154 Spectral Match to p-tert-Octylphenol tetraglycol ether from NIST14 nan nan nan nan nan nan nan nan 674.187 0.0 0.0 0 34 280.852 0.0 0.0 0 67 347.185 0.0 0.0 0 87 688.499 0.0 0.0 0 58 211.144 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 446.275 0.0 0.0 0 38 802.552 0.0 0.0 0 1 367.16 0.0 0.0 0 34 Spectral Match to Hexapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 450.269 0.0 0.0 0 58 371.326 0.0 0.0 0 129 SCHEMBL847278 COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC InChI=1S/C17H16O8/c1-8-4-11(19)14(17(22)24-3)12(5-8)25-15-10(16(20)21)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21) Benzenoids Benzene and substituted derivatives Diphenylethers Diphenyl ethers (DPEs) Fungal DPEs Polyketides 297.082 0.0 0.0 0 227 519.18 0.0 0.0 0 344 187.05 0.0 0.0 0 221 369.22 0.0 0.0 0 58 349.176 0.0 0.0 0 348 299.221 0.0 0.0 0 58 571.709 0.0 0.0 0 20 4-aminobutanoic acid_dodecanoic acid CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids 338.117 0.0 0.0 0 385 496.421 0.0 0.0 0 20 397.222 0.0 0.0 0 58 281.991 0.0 0.0 0 27 PETROSELINIC ACID CCCCCCCCCCC/C=C\\CCCCC(=O)O "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 193.138 0.0 0.0 0 34 272.19 0.0 0.0 0 85 241.18 0.0 0.0 0 52 292.211 0.0 0.0 0 136 454.241 0.0 0.0 0 20 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 287.921 0.0 0.0 0 58 346.259 0.0 0.0 0 72 255.159 0.0 0.0 0 86 479.187 0.0 0.0 0 69 630.442 0.0 0.0 0 1 237.136 0.0 0.0 0 236 363.159 0.0 0.0 0 28 468.389 0.0 0.0 0 20 264.375 0.0 0.0 0 27 189.59 0.0 0.0 0 27 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 nan nan nan nan nan nan nan nan 314.193 0.0 0.0 0 20 301.285 0.0 0.0 0 129 200.201 0.0 0.0 0 19 Spectral Match to N-(Dodecanoyl)-sphing-4-enine-1-phosphate from NIST14 nan nan nan nan nan nan nan nan 380.191 0.0 0.0 0 33 248.091 0.0 0.0 0 158 N-Acetyl-L-tryptophan CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 355.134 0.0 0.0 0 214 281.051 0.0 0.0 0 67 307.132 0.0 0.0 0 10 317.195 0.0 0.0 0 7 730.447 0.0 0.0 0 20 LRN (known structural isomers: 15; isobaric peaks in run: 0) CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O InChI=1S/C16H31N7O5/c1-8(2)6-9(17)13(25)22-10(4-3-5-21-16(19)20)14(26)23-11(15(27)28)7-12(18)24/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 403.255 0.0 0.0 0 56 514.303 0.0 0.0 0 56 666.333 0.0 0.0 0 33 612.345 0.0 0.0 0 81 408.223 0.0 0.0 0 33 283.078 0.0 0.0 0 268 269.211 0.0 0.0 0 62 584.205 0.0 0.0 0 114 465.343 0.0 0.0 0 34 582.303 0.0 0.0 0 287 194.117 0.0 0.0 0 253 Ferulic Acid COc1cc(/C=C/C(=O)O)ccc1O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ nan nan nan Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 200.139 0.0 0.0 0 222 454.302 0.0 0.0 0 1 450.744 0.0 0.0 0 19 388.254 0.0 0.0 0 20 LKQ (known structural isomers: 7; isobaric peaks in run: 2) CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H33N5O5/c1-10(2)9-11(19)15(24)21-12(5-3-4-8-18)16(25)22-13(17(26)27)6-7-14(20)23/h10-13H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 258.279 0.0 0.0 0 83 466.228 0.0 0.0 0 33 419.311 0.0 0.0 0 92 167.116 0.0 0.0 0 243 293.136 0.0 0.0 0 3 393.151 0.0 0.0 0 3 621.821 0.0 0.0 0 20 726.244 0.0 0.0 0 29 2106.57 0.0 0.0 0 135 302.305 0.0 0.0 0 19 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 408.023 0.0 0.0 0 56 428.266 0.0 0.0 0 38 437.222 0.0 0.0 0 312 194.117 0.0 0.0 0 253 406.353 0.0 0.0 0 207 438.381 0.0 0.0 0 20 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" nan nan nan Monoterpenoids Monocyclic monoterpenoids Terpenoids 273.169 0.0 0.0 0 177 213.148 0.0 0.0 0 52 618.349 0.0 0.0 0 58 313.18 0.0 0.0 0 280 399.346 0.0 0.0 0 92 NCGC00385728-01 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(28-17-15(24)12(21)10(20)8-26-17)18(27-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan nan 862.609 0.0 0.0 0 228 235.154 0.0 0.0 0 27 1213.57 0.0 0.0 0 34 501.286 0.0 0.0 0 127 230.89 0.0 0.0 0 115 195.062 0.0 0.0 0 268 319.157 0.0 0.0 0 3 NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one CC\\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14 InChI=1S/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3 nan nan nan Diterpenoids Cassane diterpenoids Terpenoids 165.113 0.0 0.0 0 143 613.159 0.0 0.0 0 29 Spectral Match to Glutathione, oxidized from NIST14 C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 211.141 0.0 0.0 0 62 198.149 0.0 0.0 0 177 213.148 0.0 0.0 0 62 441.213 0.0 0.0 0 127 Phe-C19:2 O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCC=CCC=CCCCCC InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h6-7,9-10,17-19,21-22,26H,2-5,8,11-16,20,23-24H2,1H3,(H,29,30)(H,31,32) nan nan nan Fatty amides N-acyl amines Fatty acids 384.195 0.0 0.0 0 45 726.243 0.0 0.0 0 29 471.622 0.0 0.0 0 184 299.185 0.0 0.0 0 7 215.737 0.0 0.0 0 108 331.14 0.0 0.0 0 98 Z2086245656 COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 InChI=1S/C17H20N4O3/c1-24-14-6-2-4-12(8-14)5-3-7-21-16(22)15(20-17(21)23)9-13-10-18-11-19-13/h2,4,6,8,10-11,15H,3,5,7,9H2,1H3,(H,18,19)(H,20,23)/t15-/m0/s1 nan nan nan Histidine alkaloids Imidazole alkaloids Alkaloids 385.007 0.0 0.0 0 20 181.157 0.0 0.0 0 141 964.712 0.0 0.0 0 34 303.137 0.0 0.0 0 28 294.154 0.0 0.0 0 33 574.416 0.0 0.0 0 34 245.128 0.0 0.0 0 95 Spectral Match to Phe-Pro from NIST14 nan nan nan nan nan nan nan nan 264.163 0.0 0.0 0 162 571.324 0.0 0.0 0 56 373.817 0.0 0.0 0 56 214.084 0.0 0.0 0 4 600.515 0.0 0.0 0 20 Polidocanol CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids 393.159 0.0 0.0 0 198 740.464 0.0 0.0 0 20 233.115 0.0 0.0 0 27 Massbank:NA003096 (+)-Costunolide|Costunolide|(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C 1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids 244.093 0.0 0.0 0 76 394.352 0.0 0.0 0 20 632.438 0.0 0.0 0 20 359.164 0.0 0.0 0 77 652.411 0.0 0.0 0 20 211.143 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 163.098 0.0 0.0 0 205 Mebicar CN1C(=O)N(C)C2C1N(C)C(=O)N2C "InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3" Organoheterocyclic compounds Azolidines Imidazolidines Pseudoalkaloids Purine alkaloids Alkaloids 393.124 0.0 0.0 0 119 217.445 0.0 0.0 0 27 Spectral Match to Palmitoleoyl ethanolamide from NIST14 nan nan nan nan nan nan nan nan 601.247 0.0 0.0 0 119 237.221 0.0 0.0 0 141 Spectral Match to cis-9-Hexadecenoic acid from NIST14 CCCCCC/C=C\\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 419.309 0.0 0.0 0 92 476.272 0.0 0.0 0 170 277.113 0.0 0.0 0 33 3-hydroxybutyroyl 3-methoxytyramine [M+Na]+ COc1cc(CCNC(=O)CC(C)O)ccc1O "InChI=1S/C13H19NO4/c1-9(15)7-13(17)14-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H,14,17)" nan nan nan Tyrosine alkaloids Phenylethylamines Alkaloids 344.133 0.0 0.0 0 45 448.4 0.0 0.0 0 192 492.426 0.0 0.0 0 192 367.284 0.0 0.0 0 27 Dihydromuronic acid CC(=O)CCCCCCCCCCCCC[C@@H]1C(C(C)C(=O)O1)C(=O)O "InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17?,18-,19?/m1/s1" Organoheterocyclic compounds Lactones Gamma butyrolactones Fatty acyls Paraconic acids and derivatives Fatty acids 440.241 0.0 0.0 0 58 519.139 0.0 0.0 0 67 N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(N=C(C)O)C(O)C1O InChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-18(15-9-5-3-6-10-15)19(24(32)35-25)21(29)16-11-7-4-8-12-16/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28) Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan Shikimates and Phenylpropanoids 415.163 0.0 0.0 0 359 (3beta)-stigmast-5-en-3-ol OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3 Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Stigmastane steroids Terpenoids 505.294 0.0 0.0 0 239 297.1 0.0 0.0 0 67 299.11 0.0 0.0 0 93 402.15 0.0 0.0 0 45 177.136 0.0 0.0 0 27 Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14 nan nan nan nan nan nan nan nan 866.314 0.0 0.0 0 89 281.138 0.0 0.0 0 3 448.363 0.0 0.0 0 136 477.111 0.0 0.0 0 140 372.722 0.0 0.0 0 204 428.112 0.0 0.0 0 36 [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 InChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1 nan nan nan nan nan nan 279.159 0.0 0.0 0 48 394.179 0.0 0.0 0 385 525.219 0.0 0.0 0 18 610.184 0.0 0.0 0 67 Contaminants septum vial Thermo C4000-53 and C4000-54 serie nan nan nan nan nan nan 416.422 0.0 0.0 0 170 373.164 0.0 0.0 0 384 424.213 0.0 0.0 0 20 498.901 0.0 0.0 0 135 271.391 0.0 0.0 0 27 394.258 0.0 0.0 0 38 842.509 0.0 0.0 0 335 1306.64 0.0 0.0 0 175 467.162 0.0 0.0 0 270 335.149 0.0 0.0 0 3 251.185 0.0 0.0 0 34 378.203 0.0 0.0 0 56 389.117 0.0 0.0 0 376 262.763 0.0 0.0 0 20 491.053 0.0 0.0 0 9 193.48 0.0 0.0 0 27 250.112 0.0 0.0 0 275 374.253 0.0 0.0 0 58 318.3 0.0 0.0 0 194 407.189 0.0 0.0 0 292 978.693 0.0 0.0 0 228 736.542 0.0 0.0 0 164 246.243 0.0 0.0 0 19 449.116 0.0 0.0 0 36 1031.84 0.0 0.0 0 60 333.161 0.0 0.0 0 3 412.109 0.0 0.0 0 13 784.489 0.0 0.0 0 20 338.196 0.0 0.0 0 55 179.152 0.0 0.0 0 27 307.48 0.0 0.0 0 258 475.292 0.0 0.0 0 9 252.217 0.0 0.0 0 34 198.6 0.0 0.0 0 108 12-Hydroxydodecanoic acid CollisionEnergy:205060 O=C(O)CCCCCCCCCCCO "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)" nan nan nan Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids 405.263 0.0 0.0 0 54 GRR (known structural isomers: 2; isobaric peaks in run: 2) N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1 nan nan nan Small peptides Tripeptides Amino acids and Peptides 248.9 0.0 0.0 0 115 340.259 0.0 0.0 0 191 296.161 0.0 0.0 0 55 500.047 0.0 0.0 0 34 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1 Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids 229.25 0.0 0.0 0 95 Spectral Match to Ile-Pro from NIST14 nan nan nan nan nan nan nan nan 263.118 0.0 0.0 0 247 Dendrobine O=C1OC23C4N(C)CC5CCC(C13C2C(C)C)C45C InChI=1S/C16H23NO2/c1-8(2)11-15-10-6-5-9-7-17(4)12(14(9,10)3)16(11,15)19-13(15)18/h8-12H,5-7H2,1-4H3 nan nan nan Pseudoalkaloids Terpenoid alkaloids Alkaloids|Terpenoids 328.248 0.0 0.0 0 72 215.117 0.0 0.0 0 147 245.125 0.0 0.0 0 95 Spectral Match to Phe-Pro from NIST14 nan nan nan nan nan nan nan nan 279.134 0.0 0.0 0 287 Spectral Match to Tyr-Pro from NIST14 nan nan nan nan nan nan nan nan 557.22 0.0 0.0 0 93 713.463 0.0 0.0 0 20 412.298 0.0 0.0 0 34 361.082 0.0 0.0 0 98 346.331 0.0 0.0 0 194 585.327 0.0 0.0 0 58 536.365 0.0 0.0 0 67 3,4-di-O-galloylquinic acid O=C(O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Gallotannins|Simple phenolic acids Shikimates and Phenylpropanoids 325.122 0.0 0.0 0 3 227.098 0.0 0.0 0 309 841.289 0.0 0.0 0 56 775.987 0.0 0.0 0 56 398.174 0.0 0.0 0 45 342.227 0.0 0.0 0 68 208.054 0.0 0.0 0 93 386.168 0.0 0.0 0 45 573.115 0.0 0.0 0 99 265.111 0.0 0.0 0 119 790.581 0.0 0.0 0 34 466.283 0.0 0.0 0 167 348.217 0.0 0.0 0 296 374.229 0.0 0.0 0 56 380.3 0.0 0.0 0 104 304.299 0.0 0.0 0 272 methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O InChI=1S/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates nan nan Shikimates and Phenylpropanoids 848.623 0.0 0.0 0 34 425.181 0.0 0.0 0 176 317.15 0.0 0.0 0 91 1329.98 0.0 0.0 0 34 928.653 0.0 0.0 0 59 398.085 0.0 0.0 0 13 307.19 0.0 0.0 0 68 227.039 0.0 0.0 0 58 Spectral Match to 1,3-Dicyclohexylurea from NIST14 nan nan nan nan nan nan nan nan 413.272 0.0 0.0 0 78 659.664 0.0 0.0 0 20 beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0) CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C39H69N3O6/c1-6-7-8-12-34(45)48-28-17-19-39(5)31-18-20-38(4)29(26(2)13-16-33(44)42-24-10-9-22-41-23-11-21-40)14-15-30(38)35(31)37(47-27(3)43)36(46)32(39)25-28/h26,28-32,35-37,41,46H,6-25,40H2,1-5H3,(H,42,44)/t26-,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m1/s1 nan nan nan Steroids nan Terpenoids 2295.0 0.0 0.0 0 186 258.206 0.0 0.0 0 267 289.248 0.0 0.0 0 157 290.171 0.0 0.0 0 56 272.258 0.0 0.0 0 83 195.118 0.0 0.0 0 27 275.11 0.0 0.0 0 292 617.528 0.0 0.0 0 27 346.201 0.0 0.0 0 79 202.108 0.0 0.0 0 205 346.122 0.0 0.0 0 56 235.088 0.0 0.0 0 254 645.131 0.0 0.0 0 29 307.139 0.0 0.0 0 3 241.178 0.0 0.0 0 52 298.347 0.0 0.0 0 108 371.233 0.0 0.0 0 37 267.145 0.0 0.0 0 119 448.272 0.0 0.0 0 167 312.326 0.0 0.0 0 19 1505.74 0.0 0.0 0 175 471.198 0.0 0.0 0 359 493.214 0.0 0.0 0 107 502.323 0.0 0.0 0 60 680.48 0.0 0.0 0 128 cholic_acid_L-isoleucine_L-valine_Acetic-anhydride (known structural isomers: 2; isobaric peaks in run: 3) CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@H](C(=O)O)C(C)C InChI=1S/C37H62N2O8/c1-9-20(4)33(34(44)39-32(19(2)3)35(45)46)38-30(43)13-10-21(5)25-11-12-26-31-27(18-29(42)37(25,26)8)36(7)15-14-24(47-22(6)40)16-23(36)17-28(31)41/h19-21,23-29,31-33,41-42H,9-18H2,1-8H3,(H,38,43)(H,39,44)(H,45,46)/t20-,21+,23-,24+,25+,26-,27-,28+,29-,31-,32-,33-,36-,37+/m0/s1 nan nan nan Steroids Cholestane steroids Terpenoids 697.509 0.0 0.0 0 34 442.199 0.0 0.0 0 56 297.082 0.0 0.0 0 67 566.888 0.0 0.0 0 135 760.227 0.0 0.0 0 29 430.17 0.0 0.0 0 45 514.359 0.0 0.0 0 1 346.258 0.0 0.0 0 346 249.154 0.0 0.0 0 27 263.163 0.0 0.0 0 236 307.166 0.0 0.0 0 348 561.321 0.0 0.0 0 58 354.21 0.0 0.0 0 281 371.101 0.0 0.0 0 67 CAMPTOTHECIN CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" nan nan nan Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids 252.243 0.0 0.0 0 152 255.161 0.0 0.0 0 58 AKOS015823345 CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C InChI=1S/C14H23NO3/c1-13(2)10(14(13,3)4)11(16)15-7-5-9(6-8-15)12(17)18/h9-10H,5-8H2,1-4H3,(H,17,18) nan nan nan Monoterpenoids Carane monoterpenoids Terpenoids 260.222 0.0 0.0 0 348 482.405 0.0 0.0 0 20 212.164 0.0 0.0 0 177 Spectral Match to Dodecanedioic acid from NIST14 nan nan nan nan nan nan nan nan 536.163 0.0 0.0 0 56 564.302 0.0 0.0 0 58 415.233 0.0 0.0 0 20 Spectral Match to Nonaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 247.227 0.0 0.0 0 20 335.316 0.0 0.0 0 20 315.097 0.0 0.0 0 158 252.253 0.0 0.0 0 249 635.336 0.0 0.0 0 161 350.232 0.0 0.0 0 211 544.405 0.0 0.0 0 184 261.126 0.0 0.0 0 27 257.175 0.0 0.0 0 322 472.255 0.0 0.0 0 74 244.19 0.0 0.0 0 157 Brassylic acid - 40.0 eV C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 484.381 0.0 0.0 0 27 261.142 0.0 0.0 0 330 703.755 0.0 0.0 0 20 577.809 0.0 0.0 0 20 295.178 0.0 0.0 0 132 297.231 0.0 0.0 0 177 625.319 0.0 0.0 0 284 203.034 0.0 0.0 0 10 515.331 0.0 0.0 0 144 280.806 0.0 0.0 0 86 270.984 0.0 0.0 0 27 921.799 0.0 0.0 0 69 277.103 0.0 0.0 0 103 512.343 0.0 0.0 0 1 465.25 0.0 0.0 0 56 321.112 0.0 0.0 0 210 963.463 0.0 0.0 0 69 228.232 0.0 0.0 0 19 452.394 0.0 0.0 0 262 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 334.298 0.0 0.0 0 211 416.213 0.0 0.0 0 112 295.206 0.0 0.0 0 26 304.297 0.0 0.0 0 156 501.169 0.0 0.0 0 344 282.185 0.0 0.0 0 17 700.247 0.0 0.0 0 56 615.618 0.0 0.0 0 20 lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1) CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1 InChI=1S/C37H65N3O5/c1-6-10-35(43)45-28-17-18-36(4)27(23-28)12-13-29-31-15-14-30(37(31,5)33(24-32(29)36)44-26(3)41)25(2)11-16-34(42)40-22-8-7-20-39-21-9-19-38/h25,27-33,39H,6-24,38H2,1-5H3,(H,40,42)/t25-,27-,28-,29+,30-,31+,32+,33-,36+,37-/m1/s1 nan nan nan Ornithine alkaloids Polyamines Alkaloids 463.13 0.0 0.0 0 67 CHEMBL3787155 CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2 "InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17-/m0/s1" nan nan nan Tryptophan alkaloids nan Alkaloids 572.4 0.0 0.0 0 1 374.145 0.0 0.0 0 45 488.358 0.0 0.0 0 154 Asiatic Acid CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids 341.039 0.0 0.0 0 67 293.044 0.0 0.0 0 307 445.2 0.0 0.0 0 28 401.217 0.0 0.0 0 58 Massbank:FFF00099 24-Ethylcoprostanol C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C 1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Cholestane steroids|Stigmastane steroids Terpenoids 258.206 0.0 0.0 0 76 441.889 0.0 0.0 0 13 205.088 0.0 0.0 0 27 428.337 0.0 0.0 0 154 458.348 0.0 0.0 0 154 pomiferin CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones|Isoflavones Shikimates and Phenylpropanoids 869.753 0.0 0.0 0 20 389.269 0.0 0.0 0 54 399.21 0.0 0.0 0 93 189.113 0.0 0.0 0 137 449.276 0.0 0.0 0 56 297.073 0.0 0.0 0 67 267.133 0.0 0.0 0 56 Spectral Match to Thr-Phe from NIST14 C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 nan nan nan Small peptides Dipeptides Amino acids and Peptides 643.31 0.0 0.0 0 41 370.163 0.0 0.0 0 45 251.192 0.0 0.0 0 58 400.306 0.0 0.0 0 154 misoprostol CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1" Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Isoprostanes|Prostaglandins Fatty acids 312.23 0.0 0.0 0 204 345.227 0.0 0.0 0 7 3-hydroxylauroyl glutamic acid [M+H]+ CCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C17H31NO6/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14(17(23)24)10-11-16(21)22/h13-14,19H,2-12H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t13?,14-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 247.14 0.0 0.0 0 27 NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)- C[C@H]1C[C@@H]2O[C@]13CCC(=O)[C@@]3(C)C[C@@H]2C(=C)C(O)=O InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1 nan nan nan Sesquiterpenoids Pseudoguaiane sesquiterpenoids Terpenoids 500.508 0.0 0.0 0 9 449.201 0.0 0.0 0 33 224.063 0.0 0.0 0 42 364.169 0.0 0.0 0 21 978.961 0.0 0.0 0 20 696.437 0.0 0.0 0 20 455.159 0.0 0.0 0 127 432.296 0.0 0.0 0 38 Licoagroside B Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1 nan nan nan nan nan nan 281.049 0.0 0.0 0 3 276.108 0.0 0.0 0 69 465.378 0.0 0.0 0 20 468.366 0.0 0.0 0 20 histamine-C23:1 O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC InChI=1S/C28H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(32)31-24-23-27-29-25-26-30-27/h9-10,25-26H,2-8,11-24H2,1H3,(H,29,30)(H,31,32) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids 181.105 0.0 0.0 0 27 MoNA:2248403 NIN O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H Benzenoids Phenols Nitrophenols nan nan nan 493.106 0.0 0.0 0 36 589.163 0.0 0.0 0 127 285.29 0.0 0.0 0 129 Massbank:LU071403 N-[3-(Dimethylamino)propyl]dodecanamide CCCCCCCCCCCC(=O)NCCCN(C)C 1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids 578.298 0.0 0.0 0 161 294.116 0.0 0.0 0 162 507.191 0.0 0.0 0 182 327.892 0.0 0.0 0 204 MassbankEU:SM881002 Tris(1-chloro-2-propyl)phosphate|Tris(1-chloropropan-2-yl) phosphate CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl 1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters nan nan Fatty acids 318.166 0.0 0.0 0 56 337.236 0.0 0.0 0 257 401.276 0.0 0.0 0 56 281.159 0.0 0.0 0 248 450.288 0.0 0.0 0 167 570.385 0.0 0.0 0 1 521.297 0.0 0.0 0 56 247.154 0.0 0.0 0 7 459.655 0.0 0.0 0 20 Spectral Match to Decaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 411.053 0.0 0.0 0 20 WIK (known structural isomers: 17; isobaric peaks in run: 0) CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C23H35N5O4/c1-3-14(2)20(22(30)27-19(23(31)32)10-6-7-11-24)28-21(29)17(25)12-15-13-26-18-9-5-4-8-16(15)18/h4-5,8-9,13-14,17,19-20,26H,3,6-7,10-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t14-,17-,19-,20-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 315.264 0.0 0.0 0 129 11,12-DIMETHOXYDIHYDROKAWAIN COC1=CC(=O)OC(CCc2cc(OC)c(OC)cc2)C1 InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3 nan nan nan Styrylpyrones Kavalactones and derivatives Shikimates and Phenylpropanoids 468.389 0.0 0.0 0 218 330.333 0.0 0.0 0 19 Z1517722710 COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 InChI=1S/C16H25N3O3/c1-16(2,10-21-3)15(20)19-8-4-5-12(9-19)13-17-14(22-18-13)11-6-7-11/h11-12H,4-10H2,1-3H3 Organoheterocyclic compounds Piperidines N-acylpiperidines Pseudoalkaloids nan Alkaloids 555.179 0.0 0.0 0 270 306.562 0.0 0.0 0 20 284.295 0.0 0.0 0 19 Spectral Match to Octadecanamide from NIST14 nan nan nan nan nan nan nan nan 480.354 0.0 0.0 0 34 622.218 0.0 0.0 0 182 2108.9 0.0 0.0 0 186 199.152 0.0 0.0 0 106 347.188 0.0 0.0 0 78 358.212 0.0 0.0 0 20 223.099 0.0 0.0 0 42 154.992 0.0 0.0 0 166 394.232 0.0 0.0 0 248 257.247 0.0 0.0 0 58 330.227 0.0 0.0 0 317 357.213 0.0 0.0 0 99 475.337 0.0 0.0 0 69 583.509 0.0 0.0 0 81 516.374 0.0 0.0 0 34 324.274 0.0 0.0 0 20 233.149 0.0 0.0 0 56 Spectral Match to Thr-Leu from NIST14 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 349.253 0.0 0.0 0 34 405.177 0.0 0.0 0 58 252.217 0.0 0.0 0 225 271.085 0.0 0.0 0 247 273.094 0.0 0.0 0 58 271.086 0.0 0.0 0 166 920.651 0.0 0.0 0 228 630.259 0.0 0.0 0 47 1053.76 0.0 0.0 0 228 598.319 0.0 0.0 0 56 326.123 0.0 0.0 0 281 292.227 0.0 0.0 0 156 406.994 0.0 0.0 0 198 164.118 0.0 0.0 0 137 551.309 0.0 0.0 0 122 679.411 0.0 0.0 0 20 371.103 0.0 0.0 0 20 LRH (known structural isomers: 23; isobaric peaks in run: 0) CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O InChI=1S/C18H32N8O4/c1-10(2)6-12(19)15(27)25-13(4-3-5-23-18(20)21)16(28)26-14(17(29)30)7-11-8-22-9-24-11/h8-10,12-14H,3-7,19H2,1-2H3,(H,22,24)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,23)/t12-,13-,14-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 475.285 0.0 0.0 0 107 306.29 0.0 0.0 0 152 320.179 0.0 0.0 0 21 1037.33 0.0 0.0 0 69 237.071 0.0 0.0 0 103 493.266 0.0 0.0 0 90 321.148 0.0 0.0 0 10 172.169 0.0 0.0 0 254 721.506 0.0 0.0 0 164 1562.16 0.0 0.0 0 34 201.069 0.0 0.0 0 222 915.529 0.0 0.0 0 11 257.15 0.0 0.0 0 9 305.65 0.0 0.0 0 27 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15?,16+,19-,20+/m0/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids Terpenoids 447.155 0.0 0.0 0 155 596.436 0.0 0.0 0 34 422.29 0.0 0.0 0 54 483.124 0.0 0.0 0 20 3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+ CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12 "InChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(30)19-27(31)28-18-17-22-21-29-26-16-15-24(32-2)20-25(22)26/h15-16,20-21,23,29-30H,3-14,17-19H2,1-2H3,(H,28,31)" nan nan nan Fatty amides N-acyl amines Fatty acids 333.205 0.0 0.0 0 159 223.093 0.0 0.0 0 280 204.123 0.0 0.0 0 14 280.136 0.0 0.0 0 162 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone CC(C)(C(=O)c1ccc(SC)cc1)N1CCOCC1 LWRBVKNFOYUCNP-UHFFFAOYSA-N Organic oxygen compounds Organooxygen compounds Carbonyl compounds nan nan Alkaloids 1097.79 0.0 0.0 0 34 474.067 0.0 0.0 0 13 710.126 0.0 0.0 0 20 331.18 0.0 0.0 0 307 312.137 0.0 0.0 0 353 289.146 0.0 0.0 0 14 873.435 0.0 0.0 0 312 703.205 0.0 0.0 0 29 379.156 0.0 0.0 0 3 186.185 0.0 0.0 0 19 471.183 0.0 0.0 0 93 475.259 0.0 0.0 0 146 266.099 0.0 0.0 0 268 772.578 0.0 0.0 0 34 329.113 0.0 0.0 0 98 468.389 0.0 0.0 0 218 344.243 0.0 0.0 0 254 285.205 0.0 0.0 0 177 319.157 0.0 0.0 0 78 464.286 0.0 0.0 0 38 253.935 0.0 0.0 0 27 Spectral Match to Palmitelaidic acid from NIST14 CCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 336.234 0.0 0.0 0 27 Protopine CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 GPTFURBXHJWNHR-UHFFFAOYSA-N nan nan nan Tyrosine alkaloids Isoquinoline alkaloids|Protopine alkaloids Alkaloids 188.128 0.0 0.0 0 58 Spectral Match to Azelaic acid from NIST14 nan nan nan nan nan nan nan nan 430.28 0.0 0.0 0 38 397.651 0.0 0.0 0 258 304.299 0.0 0.0 0 272 DAH-3-Keto-4-en O=C(/C=C/CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+ Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids 431.251 0.0 0.0 0 56 420.332 0.0 0.0 0 192 942.633 0.0 0.0 0 228 579.255 0.0 0.0 0 56 377.161 0.0 0.0 0 78 213.101 0.0 0.0 0 309 215.118 0.0 0.0 0 147 1985.48 0.0 0.0 0 2 424.938 0.0 0.0 0 34 Spectral Match to Heptapropylene glycol from NIST14 CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Glycerolipids Monoacylglycerols Fatty acids 311.118 0.0 0.0 0 3 255.089 0.0 0.0 0 85 acetic_acid_isobutyl_ester CC(C)COC(=O)C InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids 183.101 0.0 0.0 0 143 253.1 0.0 0.0 0 3 Lychnopholic acid O[C@H](C/C(C(O)=O)=C\\CC1)[C@@]2([H])[C@](CC2(C)C)([H])C1=C InChI=1S/C15H22O3/c1-9-5-4-6-10(14(17)18)7-12(16)13-11(9)8-15(13,2)3/h6,11-13,16H,1,4-5,7-8H2,2-3H3,(H,17,18)/b10-6+/t11-,12+,13+/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Caryophyllane sesquiterpenoids Terpenoids 339.138 0.0 0.0 0 44 744.51 0.0 0.0 0 1 263.137 0.0 0.0 0 9 255.055 0.0 0.0 0 166 297.089 0.0 0.0 0 227 358.27 0.0 0.0 0 56 318.273 0.0 0.0 0 346 449.098 0.0 0.0 0 98 668.366 0.0 0.0 0 56 274.274 0.0 0.0 0 19 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 315.135 0.0 0.0 0 91 197.128 0.0 0.0 0 95 cyclo(L-Val-L-Pro) nan nan nan nan nan nan nan nan 295.12 0.0 0.0 0 3 405.239 0.0 0.0 0 138 323.143 0.0 0.0 0 77 383.871 0.0 0.0 0 34 516.137 0.0 0.0 0 8 334.918 0.0 0.0 0 257 304.3 0.0 0.0 0 272 9-stearolic acid CCCCCCCCC#CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty acyls Hydrocarbons Fatty acids 343.197 0.0 0.0 0 74 350.16 0.0 0.0 0 138 888.661 0.0 0.0 0 34 204.124 0.0 0.0 0 275 494.259 0.0 0.0 0 33 191.175 0.0 0.0 0 27 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 nan nan nan nan nan nan nan nan 313.179 0.0 0.0 0 322 321.15 0.0 0.0 0 3 213.121 0.0 0.0 0 329 301.147 0.0 0.0 0 68 584.205 0.0 0.0 0 29 1504.12 0.0 0.0 0 34 534.233 0.0 0.0 0 20 427.222 0.0 0.0 0 43 430.913 0.0 0.0 0 135 441.893 0.0 0.0 0 34 359.028 0.0 0.0 0 67 242.281 0.0 0.0 0 14 187.096 0.0 0.0 0 14 335.161 0.0 0.0 0 348 635.385 0.0 0.0 0 20 302.196 0.0 0.0 0 37 526.43 0.0 0.0 0 20 219.105 0.0 0.0 0 280 338.41 0.0 0.0 0 27 Spectral Match to 13-Docosenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 265.125 0.0 0.0 0 119 387.232 0.0 0.0 0 58 414.321 0.0 0.0 0 154 315.19 0.0 0.0 0 216 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23) Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Podocarpane diterpenoids Terpenoids 389.232 0.0 0.0 0 383 269.211 0.0 0.0 0 101 229.143 0.0 0.0 0 62 365.154 0.0 0.0 0 3 283.669 0.0 0.0 0 20 Spectral Match to Hexaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCO)O InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 404.11 0.0 0.0 0 20 439.897 0.0 0.0 0 20 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" Organic nitrogen compounds Organonitrogen compounds Oximes Monoterpenoids Monocyclic monoterpenoids Terpenoids 423.744 0.0 0.0 0 20 3-hydroxyhexadecanoyl glutamic acid [M+Na]+ CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 370.295 0.0 0.0 0 154 718.419 0.0 0.0 0 250 503.798 0.0 0.0 0 20 Spectral Match to Undecaethylene glycol from NIST14 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2 Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids 374.14 0.0 0.0 0 190 226.046 0.0 0.0 0 27 426.203 0.0 0.0 0 56 Spectral Match to Tyr-Pro-Phe from NIST14 nan nan nan nan nan nan nan nan 575.329 0.0 0.0 0 58 371.225 0.0 0.0 0 14 394.352 0.0 0.0 0 20 297.07 0.0 0.0 0 67 776.223 0.0 0.0 0 29 544.137 0.0 0.0 0 20 204.736 0.0 0.0 0 82 415.291 0.0 0.0 0 56 240.932 0.0 0.0 0 3 441.209 0.0 0.0 0 43 297.082 0.0 0.0 0 67 227.709 0.0 0.0 0 68 316.384 0.0 0.0 0 56 530.325 0.0 0.0 0 28 669.437 0.0 0.0 0 20 1097.82 0.0 0.0 0 34 674.409 0.0 0.0 0 20 323.138 0.0 0.0 0 3 1036.26 0.0 0.0 0 69 287.233 0.0 0.0 0 129 347.107 0.0 0.0 0 376 638.302 0.0 0.0 0 33 566.195 0.0 0.0 0 29 414.173 0.0 0.0 0 45 550.285 0.0 0.0 0 58 427.856 0.0 0.0 0 27 416.154 0.0 0.0 0 45 394.352 0.0 0.0 0 20 548.287 0.0 0.0 0 56 332.191 0.0 0.0 0 56 828.516 0.0 0.0 0 300 404.221 0.0 0.0 0 77 360.076 0.0 0.0 0 156 397.244 0.0 0.0 0 9 237.135 0.0 0.0 0 119 349.365 0.0 0.0 0 20 249.159 0.0 0.0 0 236 656.632 0.0 0.0 0 34 718.462 0.0 0.0 0 20 479.25 0.0 0.0 0 90 630.047 0.0 0.0 0 20 ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0) CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C38H67N3O5/c1-6-7-11-35(44)46-29-16-18-37(4)28(24-29)25-33(45-27(3)42)36-31-14-13-30(38(31,5)19-17-32(36)37)26(2)12-15-34(43)41-23-9-8-21-40-22-10-20-39/h26,28-33,36,40H,6-25,39H2,1-5H3,(H,41,43)/t26-,28+,29-,30-,31+,32+,33+,36+,37+,38-/m1/s1 nan nan nan Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids 239.375 0.0 0.0 0 20 Glutamine-Lysine (known structural isomers: 1; isobaric peaks in run: 4) NCCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O InChI=1S/C11H22N4O4/c12-6-2-1-3-8(11(18)19)15-10(17)7(13)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 336.192 0.0 0.0 0 44 360.129 0.0 0.0 0 45 490.221 0.0 0.0 0 269 482.405 0.0 0.0 0 20 482.236 0.0 0.0 0 291 321.182 0.0 0.0 0 44 289.089 0.0 0.0 0 292 492.172 0.0 0.0 0 215 933.595 0.0 0.0 0 20 448.29 0.0 0.0 0 38 291.126 0.0 0.0 0 14 896.461 0.0 0.0 0 41 433.096 0.0 0.0 0 58 267.172 0.0 0.0 0 204 Spectral Match to Tributyl phosphate from NIST14 CCCCOP(=O)(OCCCC)OCCCC InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters nan nan Fatty acids 366.071 0.0 0.0 0 27 327.125 0.0 0.0 0 214 358.368 0.0 0.0 0 19 399.256 0.0 0.0 0 24 345.205 0.0 0.0 0 216 305.155 0.0 0.0 0 3 535.238 0.0 0.0 0 33 295.19 0.0 0.0 0 26 VRG (known structural isomers: 5; isobaric peaks in run: 3) CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O InChI=1S/C13H26N6O4/c1-7(2)10(14)12(23)19-8(4-3-5-17-13(15)16)11(22)18-6-9(20)21/h7-8,10H,3-6,14H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H4,15,16,17)/t8-,10-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 1039.78 0.0 0.0 0 34 497.197 0.0 0.0 0 69 346.197 0.0 0.0 0 56 250.681 0.0 0.0 0 27 442.243 0.0 0.0 0 38 294.939 0.0 0.0 0 135 325.126 0.0 0.0 0 268 270.693 0.0 0.0 0 26 331.19 0.0 0.0 0 216 291.143 0.0 0.0 0 39 356.279 0.0 0.0 0 154 520.332 0.0 0.0 0 20 328.16 0.0 0.0 0 112 270.849 0.0 0.0 0 9 256.155 0.0 0.0 0 27 527.546 0.0 0.0 0 20 321.178 0.0 0.0 0 20 436.227 0.0 0.0 0 22 354.285 0.0 0.0 0 34 1039.75 0.0 0.0 0 34 279.16 0.0 0.0 0 39 454.265 0.0 0.0 0 311 458.123 0.0 0.0 0 36 351.698 0.0 0.0 0 20 3-hydroxytridecanoyl valine [M+Na]+ CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C "InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 554.176 0.0 0.0 0 67 Sincalide CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O "InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1" Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Linear peptides Amino acids and Peptides 391.186 0.0 0.0 0 55 422.312 0.0 0.0 0 34 598.658 0.0 0.0 0 34 Spectral Match to Decapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 377.087 0.0 0.0 0 3 218.918 0.0 0.0 0 27 427.246 0.0 0.0 0 46 203.12 0.0 0.0 0 233 240.445 0.0 0.0 0 27 2-oxopentadecanylammonium chloride nan nan nan nan nan nan 299.2 0.0 0.0 0 322 319.104 0.0 0.0 0 156 611.303 0.0 0.0 0 284 410.253 0.0 0.0 0 38 746.526 0.0 0.0 0 1 226.929 0.0 0.0 0 42 255.084 0.0 0.0 0 93 981.727 0.0 0.0 0 34 608.385 0.0 0.0 0 20 241.143 0.0 0.0 0 58 498.279 0.0 0.0 0 20 350.232 0.0 0.0 0 159 419.292 0.0 0.0 0 92 337.138 0.0 0.0 0 3 315.133 0.0 0.0 0 91 Row203833 CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 InChI=1S/C13H11N7OS/c1-2-20-11(9-4-3-5-21-9)18-19-13(20)22-12-16-7-8(6-14)10(15)17-12/h3-5,7H,2H2,1H3,(H2,15,16,17) Organosulfur compounds Thioethers Aryl thioethers nan nan nan 482.783 0.0 0.0 0 34 Spectral Match to Octapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 337.087 0.0 0.0 0 10 381.248 0.0 0.0 0 258 366.227 0.0 0.0 0 282 372.186 0.0 0.0 0 112 570.458 0.0 0.0 0 20 417.267 0.0 0.0 0 24 530.199 0.0 0.0 0 140 320.039 0.0 0.0 0 27 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid nan InChI=1S/C20H32O3/c113(1018(22)23)6819(4)14(2)7920(5)15(3)1116(21)1217(19)20/h11,1314,17H,610,12H2,15H3,(H,22,23) nan nan nan nan nan nan 395.942 0.0 0.0 0 20 HKK (known structural isomers: 2; isobaric peaks in run: 0) NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O InChI=1S/C18H33N7O4/c19-7-3-1-5-14(17(27)25-15(18(28)29)6-2-4-8-20)24-16(26)13(21)9-12-10-22-11-23-12/h10-11,13-15H,1-9,19-21H2,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 284.134 0.0 0.0 0 112 259.096 0.0 0.0 0 142 455.192 0.0 0.0 0 176 538.395 0.0 0.0 0 34 443.264 0.0 0.0 0 58 251.151 0.0 0.0 0 119 226.882 0.0 0.0 0 141 213.281 0.0 0.0 0 27 O-methylmellein C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1 InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(13-2)10(8)11(12)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1 Organoheterocyclic compounds Benzopyrans 2-benzopyrans Coumarins Isocoumarins Shikimates and Phenylpropanoids 784.49 0.0 0.0 0 20 307.097 0.0 0.0 0 210 162.994 0.0 0.0 0 243 403.218 0.0 0.0 0 56 293.137 0.0 0.0 0 3 403.255 0.0 0.0 0 56 412.269 0.0 0.0 0 38 261.114 0.0 0.0 0 196 457.338 0.0 0.0 0 56 665.35 0.0 0.0 0 125 280.19 0.0 0.0 0 110 290.196 0.0 0.0 0 58 297.082 0.0 0.0 0 67 343.151 0.0 0.0 0 99 170.117 0.0 0.0 0 58 Spectral Match to Azelaic acid from NIST14 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 626.202 0.0 0.0 0 114 581.319 0.0 0.0 0 122 352.371 0.0 0.0 0 27 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m1/s1 Benzenoids Phenols Methoxyphenols Aromatic polyketides Catechols with side chains Polyketides 376.507 0.0 0.0 0 56 408.217 0.0 0.0 0 28 543.314 0.0 0.0 0 316 417.214 0.0 0.0 0 56 237.148 0.0 0.0 0 30 239.127 0.0 0.0 0 118 304.284 0.0 0.0 0 194 283.479 0.0 0.0 0 4 197.14 0.0 0.0 0 62 297.082 0.0 0.0 0 67 846.421 0.0 0.0 0 20 MKK (known structural isomers: 2; isobaric peaks in run: 1) CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 366.283 0.0 0.0 0 104 411.206 0.0 0.0 0 166 288.277 0.0 0.0 0 19 ANISOMYCIN COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1 InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1 Benzenoids Phenol ethers Anisoles Ornithine alkaloids Pyrrolidine alkaloids Alkaloids 578.323 0.0 0.0 0 58 1869.39 0.0 0.0 0 2 444.985 0.0 0.0 0 56 262.216 0.0 0.0 0 71 326.941 0.0 0.0 0 20 Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4) NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1 nan nan nan Small peptides Dipeptides Amino acids and Peptides 183.101 0.0 0.0 0 309 315.253 0.0 0.0 0 177 VS1150000 - 40.0 eV CCCCOC(=O)CCCCCCCCC(=O)OCCCC InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 nan nan nan Fatty esters Wax monoesters Fatty acids 354.079 0.0 0.0 0 13 285.206 0.0 0.0 0 58 343.295 0.0 0.0 0 129 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 nan nan nan nan nan nan 570.458 0.0 0.0 0 121 251.17 0.0 0.0 0 279 MoNA:765095 Lidocaine-N-Oxide CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-] InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan nan 419.302 0.0 0.0 0 92 405.14 0.0 0.0 0 98 597.305 0.0 0.0 0 284 542.326 0.0 0.0 0 22 337.176 0.0 0.0 0 44 279.098 0.0 0.0 0 48 Spectral Match to Dibutyl phthalate from NIST14 nan nan nan nan nan nan nan nan 300.201 0.0 0.0 0 20 cyclo(tyrosyl-prolyl) O=C1C(Cc2ccc(O)cc2)N=C(O)C2CCCN12 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues nan nan Amino acids and Peptides 197.117 0.0 0.0 0 30 279.171 0.0 0.0 0 56 Spectral Match to Leu-Phe from NIST14 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 340.269 0.0 0.0 0 225 434.311 0.0 0.0 0 38 252.788 0.0 0.0 0 27 227.175 0.0 0.0 0 191 269.111 0.0 0.0 0 3 464.285 0.0 0.0 0 58 223.063 0.0 0.0 0 82 581.425 0.0 0.0 0 34 568.138 0.0 0.0 0 81 255.944 0.0 0.0 0 115 804.568 0.0 0.0 0 1 429.261 0.0 0.0 0 46 434.384 0.0 0.0 0 192 Simvastatin CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides 468.257 0.0 0.0 0 291 452.394 0.0 0.0 0 218 328.476 0.0 0.0 0 68 937.677 0.0 0.0 0 228 401.114 0.0 0.0 0 28 608.385 0.0 0.0 0 20 dehydroxynocardamine O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O InChI=1S/C27H48N6O8/c34-22-10-11-23(35)29-18-6-2-8-20-32(40)27(39)15-13-25(37)31-19-7-3-9-21-33(41)26(38)14-12-24(36)30-17-5-1-4-16-28-22/h40-41H,1-21H2,(H,28,34)(H,29,35)(H,30,36)(H,31,37) nan nan nan nan nan Alkaloids 629.373 0.0 0.0 0 144 714.597 0.0 0.0 0 34 446.089 0.0 0.0 0 20 278.259 0.0 0.0 0 27 Spectral Match to Pinolenic acid from NIST14 CCCCC/C=C\\C/C=C\\CC/C=C\\CCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13- Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 334.238 0.0 0.0 0 79 416.301 0.0 0.0 0 38 293.153 0.0 0.0 0 268 665.906 0.0 0.0 0 20 431.25 0.0 0.0 0 56 313.179 0.0 0.0 0 132 445.119 0.0 0.0 0 67 (1S,3R,6R,7S,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0 , .0 ,?.0?, .0 , ?]nonadecane-5,15,18-trione C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@]21O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20+/m1/s1 nan nan nan Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids 187.05 0.0 0.0 0 221 342.145 0.0 0.0 0 27 391.17 0.0 0.0 0 3 266.857 0.0 0.0 0 17 2-HBA O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O InChI=1S/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H/b11-9+,12-10+ Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids 401.218 0.0 0.0 0 56 392.243 0.0 0.0 0 56 319.136 0.0 0.0 0 292 370.207 0.0 0.0 0 45 688.484 0.0 0.0 0 1 363.171 0.0 0.0 0 3 383.206 0.0 0.0 0 58 258.206 0.0 0.0 0 157 589.134 0.0 0.0 0 58 272.258 0.0 0.0 0 76 443.25 0.0 0.0 0 56 165.991 0.0 0.0 0 82 362.271 0.0 0.0 0 156 279.722 0.0 0.0 0 58 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid O=C(O)CCCCCCCC(=O)OCC(O)CO InChI=1S/C12H22O6/c13-8-10(14)9-18-12(17)7-5-3-1-2-4-6-11(15)16/h10,13-14H,1-9H2,(H,15,16) Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids 448.175 0.0 0.0 0 269 382.179 0.0 0.0 0 22 616.292 0.0 0.0 0 34 385.206 0.0 0.0 0 37 176.118 0.0 0.0 0 137 291.251 0.0 0.0 0 20 228.159 0.0 0.0 0 279 682.377 0.0 0.0 0 11 592.345 0.0 0.0 0 58 446.887 0.0 0.0 0 135 331.157 0.0 0.0 0 68 332.225 0.0 0.0 0 296 1111.28 0.0 0.0 0 20 259.154 0.0 0.0 0 177 266.107 0.0 0.0 0 275 297.12 0.0 0.0 0 67 649.354 0.0 0.0 0 125 757.487 0.0 0.0 0 20 VNK (known structural isomers: 5; isobaric peaks in run: 0) CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C15H29N5O5/c1-8(2)12(18)14(23)20-10(7-11(17)21)13(22)19-9(15(24)25)5-3-4-6-16/h8-10,12H,3-7,16,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)(H,24,25)/t9-,10-,12-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 532.521 0.0 0.0 0 20 259.108 0.0 0.0 0 142 464.268 0.0 0.0 0 167 444.259 0.0 0.0 0 38 439.238 0.0 0.0 0 166 277.201 0.0 0.0 0 192 407.279 0.0 0.0 0 54 230.248 0.0 0.0 0 83 Harmaline COc1ccc2c(c1)=NC1=C(C)NCCC=21 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 nan nan nan Tryptophan alkaloids Carboline alkaloids Alkaloids 356.127 0.0 0.0 0 127 437.238 0.0 0.0 0 311 223.07 0.0 0.0 0 27 NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)- CC(C)[C@]1(O)CC[C@]2(C)C\\C=C(\\C)C[C@H](O)[C@@H]12 InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Daucane sesquiterpenoids Terpenoids 381.146 0.0 0.0 0 3 474.292 0.0 0.0 0 113 361.139 0.0 0.0 0 91 NCGC00385714-01 CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1 InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9+ Organic oxygen compounds Organooxygen compounds Carbonyl compounds Chromanes Azaphilones Polyketides 456.317 0.0 0.0 0 1 708.511 0.0 0.0 0 128 3a,7a,12a-C23-amine-stearoyl-chloride_fumaroyl-dichloride (known structural isomers: 5; isobaric peaks in run: 0) CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)/C=C/C(=O)Cl)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCN)CC[C@@H]12 InChI=1S/C45H76ClNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41(50)52-34-25-27-44(3)33(29-34)30-38(53-42(51)24-23-40(46)49)43-36-22-21-35(32(2)26-28-47)45(36,4)39(48)31-37(43)44/h23-24,32-39,43,48H,5-22,25-31,47H2,1-4H3/b24-23+/t32-,33+,34-,35-,36+,37+,38-,39+,43+,44+,45-/m1/s1 nan nan nan Steroids Cholestane steroids Terpenoids 311.185 0.0 0.0 0 26 pranolium CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12 "InChI=1S/C18H26NO2/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,20H,12-13H2,1-4H3/q+1" nan nan nan nan nan nan 435.195 0.0 0.0 0 37 309.812 0.0 0.0 0 27 415.233 0.0 0.0 0 56 314.211 0.0 0.0 0 296 603.387 0.0 0.0 0 56 680.298 0.0 0.0 0 20 468.137 0.0 0.0 0 8 325.14 0.0 0.0 0 55 360.747 0.0 0.0 0 56 283.117 0.0 0.0 0 3 Seritranolides D O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C InChI=1S/C15H20O5/c1-7-6-10(16)11(17)14(3)5-4-9-8(2)13(18)20-12(9)15(7,14)19/h6,8-9,11-12,17,19H,4-5H2,1-3H3/t8-,9+,11-,12+,14+,15+/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Sesquiterpenoids Eudesmane sesquiterpenoids Terpenoids 603.212 0.0 0.0 0 58 251.104 0.0 0.0 0 27 296.243 0.0 0.0 0 34 237.148 0.0 0.0 0 86 417.264 0.0 0.0 0 383 395.159 0.0 0.0 0 3 367.137 0.0 0.0 0 3 386.051 0.0 0.0 0 13 236.431 0.0 0.0 0 27 466.301 0.0 0.0 0 38 333.145 0.0 0.0 0 348 255.117 0.0 0.0 0 3 238.098 0.0 0.0 0 235 Radafaxine CC1NC(C)(C)COC1(O)c1cc(Cl)ccc1 "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1" Organoheterocyclic compounds Oxazinanes Morpholines nan nan Alkaloids 257.138 0.0 0.0 0 118 355.154 0.0 0.0 0 384 NCGC00180304-03!(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one [IIN-based: Match] COC1=C(C(=O)\\\\C=C\\\\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids 1044.74 0.0 0.0 0 59 762.445 0.0 0.0 0 250 295.226 0.0 0.0 0 62 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 nan nan nan nan nan nan nan nan 350.153 0.0 0.0 0 21 349.183 0.0 0.0 0 249 201.112 0.0 0.0 0 7 429.431 0.0 0.0 0 20 259.117 0.0 0.0 0 33 414.134 0.0 0.0 0 36 Candidate Glutathione-C7:3 (delta mass:106.0394) nan nan nan nan nan nan nan nan 698.731 0.0 0.0 0 56 200.201 0.0 0.0 0 108 390.341 0.0 0.0 0 27 238.201 0.0 0.0 0 34 322.186 0.0 0.0 0 33 450.305 0.0 0.0 0 38 278.139 0.0 0.0 0 162 432.277 0.0 0.0 0 167 385.336 0.0 0.0 0 27 331.19 0.0 0.0 0 55 321.165 0.0 0.0 0 69 299.221 0.0 0.0 0 280 346.55 0.0 0.0 0 327 349.151 0.0 0.0 0 94 328.191 0.0 0.0 0 37 199.155 0.0 0.0 0 106 Capryloylglycine - 40.0 eV CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) nan nan nan Fatty amides N-acyl amines Fatty acids 199.154 0.0 0.0 0 106 958.521 0.0 0.0 0 56 320.16 0.0 0.0 0 56 265.127 0.0 0.0 0 3 272.221 0.0 0.0 0 76 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) nan nan nan nan nan nan nan nan 268.19 0.0 0.0 0 110 267.125 0.0 0.0 0 3 NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo- CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O InChI=1S/C15H20O4/c1-4-10-9(3)13(17)8(2)7-15(10)11(14(18)19)5-6-12(15)16/h8,11H,4-7H2,1-3H3,(H,18,19) Lipids and lipid-like molecules Prenol lipids Monoterpenoids Sesquiterpenoids Acorane sesquiterpenoids Terpenoids 241.18 0.0 0.0 0 267 644.404 0.0 0.0 0 20 hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0) C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12 InChI=1S/C39H62O6/c1-6-8-10-11-12-14-16-36(42)44-28-21-23-39(5)32-22-24-38(4)30(27(3)17-20-35(40)41)18-19-31(38)29(32)26-34(33(39)25-28)45-37(43)15-13-9-7-2/h2,27-34H,6,8-26H2,1,3-5H3,(H,40,41)/t27-,28-,29+,30-,31+,32+,33+,34+,38-,39-/m1/s1 nan nan nan nan nan nan 478.41 0.0 0.0 0 207 468.389 0.0 0.0 0 218 251.132 0.0 0.0 0 3 NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone CC/C=C/C=C/C1(C)O\\C(=C/C1=O)CC(CO)OC InChI=1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+ Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides Furans Polyketides 634.875 0.0 0.0 0 135 606.348 0.0 0.0 0 58 755.551 0.0 0.0 0 34 363.147 0.0 0.0 0 3 442.105 0.0 0.0 0 9 755.259 0.0 0.0 0 29 760.227 0.0 0.0 0 29 347.135 0.0 0.0 0 3 613.353 0.0 0.0 0 56 434.293 0.0 0.0 0 167 260.201 0.0 0.0 0 71 348.254 0.0 0.0 0 282 620.364 0.0 0.0 0 58 169.097 0.0 0.0 0 143 363.164 0.0 0.0 0 33 332.331 0.0 0.0 0 156 366.206 0.0 0.0 0 10 320.707 0.0 0.0 0 27 361.166 0.0 0.0 0 3 557.975 0.0 0.0 0 34 237.185 0.0 0.0 0 58 591.936 0.0 0.0 0 20 282.191 0.0 0.0 0 353 1023.61 0.0 0.0 0 20 281.096 0.0 0.0 0 227 336.156 0.0 0.0 0 56 358.152 0.0 0.0 0 45 328.211 0.0 0.0 0 347 297.082 0.0 0.0 0 67 365.277 0.0 0.0 0 256 207.017 0.0 0.0 0 82 Asperlactone CC1C(O1)C2=CC(OC2=O)C(C)O InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3 Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides nan Polyketides 628.194 0.0 0.0 0 67 Contaminant vial septum ThermoFisher C5000-44B nan nan nan nan nan nan 339.134 0.0 0.0 0 3 379.137 0.0 0.0 0 94 300.217 0.0 0.0 0 56 1285.93 0.0 0.0 0 228 407.3 0.0 0.0 0 34 552.265 0.0 0.0 0 33 341.138 0.0 0.0 0 214 412.463 0.0 0.0 0 268 191.129 0.0 0.0 0 34 285.111 0.0 0.0 0 119 639.468 0.0 0.0 0 34 385.147 0.0 0.0 0 93 628.427 0.0 0.0 0 1 724.468 0.0 0.0 0 300 570.458 0.0 0.0 0 262 696.263 0.0 0.0 0 89 351.136 0.0 0.0 0 3 484.252 0.0 0.0 0 291 332.243 0.0 0.0 0 254 AKOS031636039 Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1 InChI=1S/C19H30N4O/c1-14-10-11-18(15(2)21-14)22-19(24)20-13-17-9-6-12-23(17)16-7-4-3-5-8-16/h10-11,16-17H,3-9,12-13H2,1-2H3,(H2,20,22,24) nan nan nan Lysine alkaloids Quinolizidine alkaloids Alkaloids 570.457 0.0 0.0 0 121 379.726 0.0 0.0 0 20 3-hydroxyheptadecanoyl alanine [M+Na]+ CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O "InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17(2)20(24)25/h17-18,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1" nan nan nan Fatty amides N-acyl amines Fatty acids 349.057 0.0 0.0 0 3 415.234 0.0 0.0 0 56 437.203 0.0 0.0 0 127 375.179 0.0 0.0 0 87 275.2 0.0 0.0 0 55 375.13 0.0 0.0 0 98 412.184 0.0 0.0 0 45 556.231 0.0 0.0 0 18 353.09 0.0 0.0 0 3 321.156 0.0 0.0 0 6 296.705 0.0 0.0 0 27 211.142 0.0 0.0 0 95 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) nan nan nan Small peptides Dipeptides Amino acids and Peptides 830.619 0.0 0.0 0 34 207.139 0.0 0.0 0 27 Spectral Match to DL-Indole-3-lactic acid from NIST14 nan nan nan nan nan nan nan nan 298.347 0.0 0.0 0 108 215.118 0.0 0.0 0 147 271.128 0.0 0.0 0 3 304.284 0.0 0.0 0 194 420.231 0.0 0.0 0 22 333.045 0.0 0.0 0 78 403.204 0.0 0.0 0 203 Massbank:AC000717 Aurantiamide|N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 nan nan nan Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides 219.211 0.0 0.0 0 27 Albaflavenone nan nan nan nan nan nan 237.185 0.0 0.0 0 58 334.93 0.0 0.0 0 87 235.167 0.0 0.0 0 279 492.153 0.0 0.0 0 215 559.236 0.0 0.0 0 119 279.127 0.0 0.0 0 3 192.138 0.0 0.0 0 17 Spectral Match to Diethyltoluamide from NIST14 nan nan nan nan nan nan nan nan 327.038 0.0 0.0 0 67 211.152 0.0 0.0 0 95 580.296 0.0 0.0 0 33 355.134 0.0 0.0 0 44 393.308 0.0 0.0 0 256 399.255 0.0 0.0 0 329 268.186 0.0 0.0 0 27 476.306 0.0 0.0 0 20 RRQ (known structural isomers: 1; isobaric peaks in run: 3) N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H34N10O5/c18-9(3-1-7-24-16(20)21)13(29)26-10(4-2-8-25-17(22)23)14(30)27-11(15(31)32)5-6-12(19)28/h9-11H,1-8,18H2,(H2,19,28)(H,26,29)(H,27,30)(H,31,32)(H4,20,21,24)(H4,22,23,25)/t9-,10-,11-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides 333.587 0.0 0.0 0 27 Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14 CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO InChI=1S/C18H34O4/c1-15(2)13-17(5,21-11-9-19)7-8-18(6,14-16(3)4)22-12-10-20/h15-16,19-20H,9-14H2,1-6H3 Organic oxygen compounds Organooxygen compounds Carbonyl compounds nan nan nan 776.232 0.0 0.0 0 67 Contaminant vial septum ThermoFisher C5000-44B nan nan nan nan nan nan 352.967 0.0 0.0 0 217 626.215 0.0 0.0 0 29 636.143 0.0 0.0 0 20 Nonoxynol-9 CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerophospholipids nan Fatty acids 360.827 0.0 0.0 0 27 yanuthone X2 nan nan nan nan nan nan 345.154 0.0 0.0 0 33 346.194 0.0 0.0 0 44 472.129 0.0 0.0 0 316 383.572 0.0 0.0 0 20 663.453 0.0 0.0 0 128 isoursocholic-acid_3-methylbut-2-enoyl-chloride_butyryl-chloride_4-aminobutanoic-acid-[Bile-acid] (known structural isomers: 185; isobaric peaks in run: 0) CCCC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCCC(=O)O)CC[C@H]3[C@H]12 InChI=1S/C37H59NO8/c1-7-9-33(43)46-29-20-24-19-25(45-34(44)18-22(2)3)15-16-36(24,5)28-21-30(39)37(6)26(12-13-27(37)35(28)29)23(4)11-14-31(40)38-17-8-10-32(41)42/h18,23-30,35,39H,7-17,19-21H2,1-6H3,(H,38,40)(H,41,42)/t23-,24+,25+,26-,27+,28+,29+,30+,35+,36+,37-/m1/s1 nan nan nan Steroids Cholane steroids Terpenoids 191.085 0.0 0.0 0 10 458.333 0.0 0.0 0 34 361.197 0.0 0.0 0 190 345.797 0.0 0.0 0 56 445.139 0.0 0.0 0 155 586.189 0.0 0.0 0 20 329.316 0.0 0.0 0 129 263.133 0.0 0.0 0 27 3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1 InChI=1S/C14H16O5/c1-8(15)4-11-6-9-5-10(17-2)7-12(18-3)13(9)14(16)19-11/h5-8,15H,4H2,1-3H3 nan nan nan Coumarins Isocoumarins Shikimates and Phenylpropanoids 327.28 0.0 0.0 0 27 290.269 0.0 0.0 0 194 429.25 0.0 0.0 0 58 607.309 0.0 0.0 0 74 271.916 0.0 0.0 0 115 294.238 0.0 0.0 0 34 696.437 0.0 0.0 0 20 352.168 0.0 0.0 0 22 249.135 0.0 0.0 0 119 445.212 0.0 0.0 0 203 Massbank:AC000711 Aurantiamide acetate|Asperglaucide, Lyciumamide|6.N-Benzoylphenylalanylphenylalinol acetate CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 302.196 0.0 0.0 0 317 388.153 0.0 0.0 0 45 351.166 0.0 0.0 0 6 318.181 0.0 0.0 0 44 Spectral Match to Leu-Trp from NIST14 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 474.291 0.0 0.0 0 20 179.127 0.0 0.0 0 27 341.153 0.0 0.0 0 77 420.17 0.0 0.0 0 98 747.969 0.0 0.0 0 20 255.195 0.0 0.0 0 101 762.737 0.0 0.0 0 20 306.163 0.0 0.0 0 21 464.185 0.0 0.0 0 192 906.672 0.0 0.0 0 34 230.428 0.0 0.0 0 7 2271703 - 40.0 eV C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids 432.28 0.0 0.0 0 20 507.31 0.0 0.0 0 239 263.21 0.0 0.0 0 103 355.069 0.0 0.0 0 67 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23) nan nan nan Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides 423.279 0.0 0.0 0 129 449.175 0.0 0.0 0 37 342.171 0.0 0.0 0 347 377.142 0.0 0.0 0 292 411.256 0.0 0.0 0 68 283.95 0.0 0.0 0 27 311.185 0.0 0.0 0 86 360.192 0.0 0.0 0 44 Candidate Tryptophan-C10:0 (delta mass:154.1352) nan nan nan nan nan nan nan nan 444.332 0.0 0.0 0 154 (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0 , ?.0?,?]hexadecane-5-carboxylic acid CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 InChI=1S/C25H40O5/c1-16(2)12-20(26)30-15-25(29)14-24-11-8-18-22(3,19(24)7-6-17(25)13-24)9-5-10-23(18,4)21(27)28/h16-19,29H,5-15H2,1-4H3,(H,27,28)/t17-,18+,19+,22-,23-,24+,25+/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Kaurane and Phyllocladane diterpenoids Terpenoids 161.065 0.0 0.0 0 205 502.374 0.0 0.0 0 154 514.298 0.0 0.0 0 316 226.816 0.0 0.0 0 42 688.52 0.0 0.0 0 20 384.197 0.0 0.0 0 44 674.393 0.0 0.0 0 250 436.254 0.0 0.0 0 58 540.649 0.0 0.0 0 34 Spectral Match to Nonapropylene glycol from NIST14 nan nan nan nan nan nan nan nan 582.15 0.0 0.0 0 56 427.251 0.0 0.0 0 196 256.108 0.0 0.0 0 235 Radafaxine C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1" Organoheterocyclic compounds Oxazinanes Morpholines nan nan Alkaloids 702.213 0.0 0.0 0 67 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43) Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids 294.227 0.0 0.0 0 192 986.695 0.0 0.0 0 59 454.143 0.0 0.0 0 29 1169.85 0.0 0.0 0 228 442.172 0.0 0.0 0 45 865.487 0.0 0.0 0 92 274.201 0.0 0.0 0 62 564.358 0.0 0.0 0 20 1620.2 0.0 0.0 0 34 732.54 0.0 0.0 0 34 DGTS (34:5) nan nan nan nan nan nan nan nan 591.359 0.0 0.0 0 20 290.633 0.0 0.0 0 27 307.221 0.0 0.0 0 217 426.234 0.0 0.0 0 74 291.173 0.0 0.0 0 146 -18.011 -18 0.7335 0 4008 4434 93 -116.098 -116 0.7488 0 6878 6357 34 -29.192 -29 0.7227 0 6878 6801 34 -116.083 -116 0.7804 0 6878 7051 34 -29.017 -29 0.8312 0 6878 6944 34 -328.233 -328 0.732 0 6878 7151 34 -116.084 -116 0.7781 0 6878 6359 34 -145.103 -145 0.8046 0 6878 7083 34 -14.016 -14 0.7508 0 2283 1612 26 -54.046 -54 0.7719 0 2280 810 86 -28.399 -28 0.7363 0 2280 1218 86 -69.052 -69 0.7755 0 2812 843 9 -55.353 -55 0.7617 0 2812 1004 9 -71.042 -71 0.8797 0 2812 4708 9 -115.903 -115 0.7814 0 2812 5501 9 -0.003 0 0.966 0 873 876 142 0.009 0 0.9122 0 873 874 142 -116.083 -116 0.9636 0 6972 6602 1 -174.125 -174 0.9596 0 6972 6286 1 -230.151 -230 0.9559 0 6972 5712 1 -114.068 -114 0.9702 0 6972 6676 1 -58.041 -58 0.9517 0 6972 6854 1 -56.026 -56 0.9638 0 6972 6863 1 -2.016 -2 0.969 0 6972 6976 1 -60.058 -60 0.9631 0 6972 7047 1 -58.042 -58 0.9608 0 6972 7045 1 -118.1 -118 0.9578 0 6972 7094 1 -200.062 -200 0.8307 0 4057 43 254 -39.988 -39 0.807 0 4057 2968 254 -43.439 -43 0.8073 0 1747 792 27 -74.032 -74 0.8263 0 2470 4468 58 -125.072 -125 0.805 0 2470 127 58 -33.478 -33 0.8467 0 2470 1185 58 -102.024 -102 0.8808 0 2470 5040 58 -84.022 -84 0.8455 0 2470 4707 58 -91.977 -91 0.8153 0 2470 4801 58 -272.127 -272 0.8071 0 2470 6739 58 -56.02 -56 0.7495 0 2470 4049 58 -57.031 -57 0.763 0 3830 2073 56 -174.126 -174 0.8935 0 3950 6467 34 -58.043 -58 0.8905 0 3950 5161 34 -232.167 -232 0.8938 0 3950 6770 34 -116.085 -116 0.8769 0 3950 6047 34 -44.027 -44 0.7439 0 3232 4434 93 -14.008 -14 0.7941 0 299 210 233 -45.058 -45 0.7277 0 6143 5558 203 -28.85 -28 0.7551 0 6707 6801 34 -174.125 -174 0.7516 0 6707 7051 34 -87.07 -87 0.7609 0 6707 6152 34 -386.275 -386 0.7318 0 6707 7151 34 -58.042 -58 0.7751 0 6707 6359 34 -14.017 -14 0.8189 0 1452 2108 28 -29.993 -29 0.7202 0 4740 5303 45 -30.014 -30 0.7302 0 4740 4065 45 -56.044 -56 0.7976 0 4740 3298 45 -12.024 -12 0.8277 0 4740 4474 45 -14.009 -14 0.8168 0 4740 4448 45 -42.025 -42 0.7729 0 4740 3687 45 -1.973 -1 0.778 0 4740 4767 45 -85.016 -85 0.7775 0 6553 5993 113 -14.013 -14 0.7163 0 1119 902 330 -59.038 -59 0.7042 0 4771 3286 74 -51.987 -51 0.8577 0 197 782 3 -92.023 -92 0.845 0 197 1524 3 -64.014 -64 0.8468 0 197 945 3 -134.036 -134 0.8243 0 197 3038 3 -80.025 -80 0.8215 0 197 1251 3 -104.042 -104 0.8049 0 197 2180 3 -66.012 -66 0.9124 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98 -122.095 -122 0.7826 0 6486 5100 22 -160.147 -160 0.7607 0 6486 4353 22 -17.958 -17 0.818 0 3130 3605 44 -23.016 -23 0.8371 0 3130 3841 44 -132.079 -132 0.9545 0 2004 5340 20 -176.105 -176 0.9453 0 2004 6014 20 -21.046 -21 0.8335 0 1215 2013 56 -18.01 -18 0.9465 0 5366 5073 38 -15.994 -15 0.793 0 5366 5637 38 -16.357 -16 0.8835 0 731 551 27 -13.994 -13 0.8148 0 995 805 3 -14.006 -14 0.8562 0 995 1281 3 -1.986 -1 0.8289 0 995 974 3 -92.055 -92 0.8543 0 995 3864 3 -28.031 -28 0.7633 0 5802 5403 58 -58.043 -58 0.8735 0 6723 6887 34 -15.972 -15 0.8991 0 818 1031 115 -348.251 -348 0.9797 0 7094 5712 1 -116.084 -116 0.9892 0 7094 6976 1 -15.995 -15 0.7531 0 5849 6086 291 -15.995 -15 0.8827 0 5670 5859 218 -2.681 -2 0.9414 0 2836 2924 68 -82.78 -82 0.9217 0 2836 4947 68 -116.085 -116 0.8915 0 5953 6742 228 -174.127 -174 0.7385 0 5953 6903 228 -16.449 -16 0.949 0 6805 6762 20 -176.105 -176 0.9479 0 6805 5340 20 -44.027 -44 0.998 0 6805 6581 20 -88.052 -88 0.9962 0 6805 6991 20 -307.297 -307 0.9121 0 7016 4878 34 -173.948 -173 0.9735 0 7016 6470 34 -40.954 -40 0.9066 0 7016 7056 34 -16.658 -16 0.907 0 5561 5274 20 -234.209 -234 0.9447 0 5561 6957 20 -219.817 -219 0.9248 0 5561 6942 20 -34.004 -34 0.7562 0 5073 5637 38 -14.392 -14 0.9315 0 6942 6957 20 -236.475 -236 0.9223 0 6942 5274 20 -45.44 -45 0.8043 0 3247 1611 27 -18.682 -18 0.8083 0 3247 3851 27 -14.016 -14 0.941 0 4760 5050 56 -58.006 -58 0.773 0 2625 4224 292 -232.167 -232 0.9811 0 6976 5712 1 -14.114 -14 0.8385 0 3896 3372 3 -209.139 -209 0.7846 0 4386 6765 58 -53.048 -53 0.8542 0 4386 5403 58 -223.142 -223 0.7916 0 4386 6799 58 -205.928 -205 0.7685 0 4386 6755 58 -14.078 -14 0.7988 0 6755 6789 58 -152.88 -152 0.7737 0 6755 5403 58 -17.214 -17 0.8817 0 6755 6799 58 -41.026 -41 0.7394 0 23 225 82 -29.94 -29 0.7808 0 3881 2980 156 -38.052 -38 0.8465 0 4353 5100 22 -30.011 -30 0.872 0 4353 3545 22 -320.049 -320 0.9435 0 6820 1625 34 -116.248 -116 0.9771 0 6820 7033 34 -63.969 -63 0.7639 0 4433 5615 37 -7.008 -7 0.7084 0 461 547 279 -28.019 -28 0.7877 0 6765 6829 58 -156.091 -156 0.884 0 6765 5403 58 -14.003 -14 0.9003 0 6765 6799 58 -80.099 -80 0.9287 0 2924 4947 68 -18.014 -18 0.8748 0 2966 2487 296 -88.261 -88 0.9575 0 6529 6902 20 -191.826 -191 0.9767 0 6529 7048 20 -30.046 -30 0.9482 0 6529 6737 20 -83.064 -83 0.9174 0 4285 1621 20 -186.984 -186 0.8568 0 1181 5786 192 -3.859 -3 0.8641 0 328 310 27 -14.009 -14 0.8696 0 4331 4004 3 -28.056 -28 0.8555 0 4331 3517 3 -14.013 -14 0.8103 0 4331 4661 3 -45.058 -45 0.8867 0 7013 6940 128 -13.98 -13 0.7093 0 5376 5615 37 -17.468 -17 0.8183 0 2214 2792 27 -41.626 -41 0.8254 0 2214 960 27 -88.362 -88 0.9682 0 6957 6762 20 -44.155 -44 0.9613 0 6957 6873 20 -49.94 -49 0.708 0 2777 1128 55 -78.049 -78 0.8076 0 1281 3864 3 -17.152 -17 0.8859 0 6789 6829 58 -436.297 -436 0.949 0 1625 7033 34 -2.005 -2 0.894 0 1625 1575 34 -14.047 -14 0.856 0 4004 3517 3 -15.996 -15 0.8067 0 5828 5637 38 -12.008 -12 0.8448 0 805 974 3 -24.01 -24 0.8328 0 805 1189 3 -18.01 -18 0.9258 0 580 820 235 -29.021 -29 0.8626 0 6373 6167 59 -44.026 -44 0.8371 0 4351 3169 250 -43.99 -43 0.9365 0 3485 2199 21 -29.316 -29 0.7836 0 198 498 7 -86.037 -86 0.8564 0 875 3316 33 -5.005 -5 0.8107 0 4513 4430 27 -47.072 -47 0.7983 0 584 140 34 -2.016 -2 0.9139 0 5339 5365 167 -58.056 -58 0.8755 0 4430 2792 27 -55.99 -55 0.755 0 2936 1128 55 -29.986 -29 0.8383 0 3446 4272 94 -120.984 -120 0.7405 0 2855 5615 37 0.001 0 0.9565 0 185 186 106 -179.547 -179 0.765 0 6039 2013 56 -15.996 -15 0.8535 0 2653 3093 56 -13.995 -13 0.8076 0 945 755 3 -1.998 -1 0.8947 0 945 974 3 -14.0 -14 0.8734 0 945 1189 3 -12.002 -12 0.9448 0 974 1189 3 -4.003 -4 0.843 0 974 1010 3 -103.565 -103 0.9537 0 6902 7048 20 -44.116 -44 0.9457 0 6902 6978 20 -170.094 -170 0.883 0 6799 5403 58 -214.902 -214 0.9026 0 7056 6470 34 -12.011 -12 0.8074 0 3897 3515 3 -2.484 -2 0.7545 0 4248 4325 29 -14.031 -14 0.8656 0 3319 3864 3 -198.119 -198 0.7713 0 6812 5050 56 -189.101 -189 0.9423 0 3902 6522 33 -18.01 -18 0.9088 0 3902 3316 33 -40.12 -40 0.8039 0 2636 3851 27 -30.074 -30 0.8814 0 2636 1397 27 -12.109 -12 0.8633 0 3864 3372 3 -10.03 -10 0.9206 0 3864 3515 3 -27.578 -27 0.9501 0 6762 6581 20 -44.207 -44 0.9882 0 6762 6873 20 -30.001 -30 0.8398 0 3687 4474 45 -13.96 -13 0.7436 0 2856 3258 347 -28.031 -28 0.869 0 3976 4595 256 -74.019 -74 0.9391 0 6853 7005 67 -148.038 -148 0.9332 0 6853 7080 67 -13.956 -13 0.9007 0 3182 3517 3 -232.168 -232 0.9029 0 4878 6887 34 -28.031 -28 0.947 0 6522 6713 33 -35.976 -35 0.751 0 1323 721 119 -40.249 -40 0.8052 0 4192 3013 87 -30.01 -30 0.9298 0 2682 3521 6 -14.015 -14 0.7841 0 2132 1480 194 -68.063 -68 0.7551 0 5100 3545 22 -42.008 -42 0.809 0 4788 5558 203 -28.031 -28 0.8989 0 2822 3599 67 -59.094 -59 0.8455 0 960 2792 27 -92.641 -92 0.8181 0 960 3851 27 -44.026 -44 0.9721 0 6014 5340 20 -74.019 -74 0.9419 0 7080 7005 67 -45.746 -45 0.7271 0 3548 2224 217 -13.998 -13 0.8073 0 3336 3841 44 -42.169 -42 0.8179 0 5961 6328 316 -36.647 -36 0.8198 0 2792 1397 27 -132.079 -132 0.9935 0 6991 6581 20 -54.019 -54 0.719 0 4474 5511 45 -42.011 -42 0.837 0 2605 3841 44 -169.958 -169 0.8353 0 5786 1576 192 -132.078 -132 0.9545 0 5340 6581 20 -58.042 -58 0.7614 0 5549 6246 154 nf_output/networking/clustersummary_with_network.tsv0000644000000000017500000111410315006474344021550 0ustar rootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean component SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi 1 17 153.433 1 153.433 0 0.0 -1 2 5 151.098 1 151.098 0 0.0 -1 3 2 153.091 1 153.091 0 0.0 -1 5 2 154.992 1 154.992 0 0.0 166 8 10 158.085 1 158.085 0 0.0 -1 10 4 158.995 1 158.995 0 0.0 -1 11 28 161.065 1 161.065 0 0.0 205 14 4 161.132 1 161.132 0 0.0 -1 15 20 162.994 1 162.994 0 0.0 243 16 2 163.109 1 163.109 0 0.0 -1 17 167 163.098 1 163.098 0 0.0 205 CCMSLIB00012266918 17.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.942211 163677.0 0.0 0.0 6.0 0.0 163.098 1.0 temp/specs_ms.mgf17 1.0 Mebicar LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+H]+ 163.098 198.112 1.0 CN1C(=O)N(C)C2C1N(C)C(=O)N2C """InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3""" XIUUSFJTJXFNGH-UHFFFAOYSA-N 1.0 Positive PRIVATE-LIB 163.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H14N4O2 XIUUSFJTJXFNGH-UHFFFAOYSA-N XIUUSFJTJXFNGH Organoheterocyclic compounds Azolidines Imidazolidines Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266918 18 2 163.99 1 163.99 0 0.0 -1 21 31 164.118 1 164.118 0 0.0 137 22 11 165.113 1 165.113 0 0.0 143 23 5 165.991 1 165.991 0 0.0 82 25 6 166.122 1 166.122 0 0.0 -1 27 6 332.143 2 166.571 0 0.0 -1 28 46 167.116 1 167.116 0 0.0 243 30 11 167.148 1 167.148 0 0.0 -1 32 4 167.154 1 167.154 0 0.0 -1 33 5 167.154 1 167.154 0 0.0 -1 34 12 169.097 1 169.097 0 0.0 143 35 2 168.057 1 168.057 0 0.0 -1 37 9 169.134 1 169.134 0 0.0 -1 38 2 170.091 1 170.091 0 0.0 -1 39 3 170.117 1 170.117 0 0.0 58 CCMSLIB00003135294 39.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.917135 2895.03 0.0 5750.95 6.0 0.983994 170.117 1.0 temp/specs_ms.mgf39 1.0 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 3.0 Positive GNPS-NIST14-MATCHES 171.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135294 40 25 171.065 1 171.065 0 0.0 -1 42 2 172.17 1 172.17 0 0.0 -1 43 2 172.169 1 172.169 0 0.0 254 45 3 173.078 1 173.078 0 0.0 -1 47 5 174.128 1 174.128 0 0.0 -1 50 2 174.957 1 174.957 0 0.0 -1 51 14 176.098 1 176.098 0 0.0 -1 52 4 176.057 1 176.057 0 0.0 -1 53 35 176.118 1 176.118 0 0.0 137 54 10 176.972 1 176.972 0 0.0 -1 55 7 177.136 1 177.136 0 0.0 27 CCMSLIB00003137687 55.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.941506 6764.98 0.0 158.045 7.0 0.0279999 177.136 1.0 temp/specs_ms.mgf55 1.0 Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14 ESI Q-TOF Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 177.164 0.0 1.0 31499726 3.0 Positive GNPS-NIST14-MATCHES 177.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137687 56 4 177.091 1 177.091 0 0.0 -1 58 3 178.123 1 178.123 0 0.0 -1 60 5 178.952 1 178.952 0 0.0 -1 61 137 179.093 1 179.093 0 0.0 -1 63 8 179.127 1 179.127 0 0.0 27 64 7 179.152 1 179.152 0 0.0 27 67 56 181.105 1 181.105 0 0.0 27 CCMSLIB00000565804 67.0 specs_ms.mgf MONA.mgf 0.891959 50469.9 0.0 10355.2 6.0 1.895 181.105 1.0 temp/specs_ms.mgf67 1.0 MoNA:2248403 NIN LC-ESI-QQ LC-ESI-QQ isolated MoNA MoNA [M-H]- 183.0 0.0 1.0 O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H 3.0 MONA 183.0 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFBJCMHMOXMLKC-UHFFFAOYSA-N UFBJCMHMOXMLKC Benzenoids Phenols Nitrophenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565804 68 5 181.845 1 181.845 0 0.0 -1 70 2 181.121 1 181.121 0 0.0 -1 72 7 181.122 1 181.122 0 0.0 -1 73 3 181.122 1 181.122 0 0.0 -1 74 15 181.157 1 181.157 0 0.0 141 76 4 182.081 1 182.081 0 0.0 -1 CCMSLIB00010103121 76.0 specs_ms.mgf BERKELEY-LAB.mgf 0.880886 3978.49 0.0 0.0 6.0 0.0 182.081 1.0 temp/specs_ms.mgf76 1.0 L-tyrosine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 182.081 0.0 1.0 N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" 3.0 Positive BERKELEY-LAB 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103121 77 2 182.19 1 182.19 0 0.0 -1 78 113 183.046 1 183.046 0 0.0 -1 80 5 183.095 1 183.095 0 0.0 -1 85 11 183.101 1 183.101 0 0.0 143 86 3 183.101 1 183.101 0 0.0 309 87 2 184.054 1 184.054 0 0.0 -1 88 4 184.097 1 184.097 0 0.0 -1 90 4 184.112 1 184.112 0 0.0 -1 91 20 185.12 1 185.12 0 0.0 -1 CCMSLIB00012869484 91.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.796912 18482.0 0.0 5330.15 6.0 0.992004 185.12 1.0 temp/specs_ms.mgf91 1.0 1-propionylpiperidine-3-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 186.112 185.105 1.0 CCC(=O)N1CCCC(C(=O)O)C1 InChI=1S/C9H15NO3/c1-2-8(11)10-5-3-4-7(6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13) OHZLEWCRNCMLGD-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 186.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H15NO3 OHZLEWCRNCMLGD-UHFFFAOYSA-N OHZLEWCRNCMLGD Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869484 92 75 185.019 1 185.019 0 0.0 -1 CCMSLIB00011906249 92.0 specs_ms.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0.852256 73832.3 0.0 334.969 6.0 0.0619965 185.019 1.0 temp/specs_ms.mgf92 1.0 Asperlactone ESI Orbitrap Isolated Daniel Petras """Giovanni Andrea Vitale, Christian Geibel""" M+H 185.081 184.074 1.0 CC1C(O1)C2=CC(OC2=O)C(C)O InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3 1.0 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 185.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H12O4 VMLNPJDEXLLCQG-UHFFFAOYSA-N VMLNPJDEXLLCQG Cyclic polyketides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906249 93 13 185.12 1 185.12 0 0.0 -1 101 2 185.117 1 185.117 0 0.0 -1 103 3 185.985 1 185.985 0 0.0 -1 CCMSLIB00013576367 103.0 specs_ms.mgf CMMC-FOOD-BIOMARKERS.mgf 0.704363 2851.8 0.0 10848.5 6.0 1.996 185.985 1.0 temp/specs_ms.mgf103 1.0 Se-methylselenocysteine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.989 182.98 1.0 C[Se]C[C@@H](C(=O)O)N InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 [M+H]+ 1.0 Positive CMMC-FOOD-BIOMARKERS 183.989 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9NO2Se XDSSPSLGNGIIHP-VKHMYHEASA-N XDSSPSLGNGIIHP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576367 104 5 186.185 1 186.185 0 0.0 19 106 10 186.959 1 186.959 0 0.0 -1 107 16 187.05 1 187.05 0 0.0 221 108 11 187.05 1 187.05 0 0.0 221 119 2 187.096 1 187.096 0 0.0 14 121 3 188.037 1 188.037 0 0.0 -1 122 2 188.071 1 188.071 0 0.0 -1 123 18 188.092 1 188.092 0 0.0 -1 127 3 188.128 1 188.128 0 0.0 58 CCMSLIB00003139542 127.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.877981 2910.9 0.0 5203.23 6.0 0.983994 188.128 1.0 temp/specs_ms.mgf127 1.0 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 128 18 189.59 1 189.59 0 0.0 27 CCMSLIB00003135040 128.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.792484 14618.7 0.0 8316.75 6.0 1.59 189.59 1.0 temp/specs_ms.mgf128 1.0 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-2H2O 191.18 0.0 1.0 126863 3.0 Positive GNPS-NIST14-MATCHES 191.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135040 129 82 189.113 1 189.113 0 0.0 137 130 3 189.127 1 189.127 0 0.0 -1 133 3 190.05 1 190.05 0 0.0 -1 137 109 190.108 1 190.108 0 0.0 -1 139 3 190.979 1 190.979 0 0.0 -1 140 4 191.129 1 191.129 0 0.0 34 141 10 191.085 1 191.085 0 0.0 10 142 3 191.085 1 191.085 0 0.0 -1 143 44 191.175 1 191.175 0 0.0 27 CCMSLIB00003136196 143.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.932883 41268.3 0.0 26.0991 7.0 0.00498962 191.175 1.0 temp/specs_ms.mgf143 1.0 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-2H2O 191.18 0.0 1.0 126863 3.0 Positive GNPS-NIST14-MATCHES 191.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136196 144 48 193.48 1 193.48 0 0.0 27 146 7 191.162 1 191.162 0 0.0 -1 147 103 192.124 1 192.124 0 0.0 -1 149 7 192.138 1 192.138 0 0.0 17 CCMSLIB00003135871 149.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.987318 6976.96 0.0 0.0 7.0 0.0 192.138 1.0 temp/specs_ms.mgf149 1.0 Spectral Match to Diethyltoluamide from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 192.138 0.0 1.0 134623 3.0 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135871 150 3 193.072 1 193.072 0 0.0 -1 151 8 193.138 1 193.138 0 0.0 34 152 3 193.159 1 193.159 0 0.0 -1 CCMSLIB00003135075 152.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.777484 2827.71 0.0 10351.5 6.0 1.979 193.159 1.0 temp/specs_ms.mgf152 1.0 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-2H2O 191.18 226.193 1.0 126863 CC(C)CC(C)(C#CC(C)(CC(C)C)O)O InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 3.0 Positive GNPS-NIST14-MATCHES 191.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze LXOFYPKXCSULTL-UHFFFAOYSA-N LXOFYPKXCSULTL Organic oxygen compounds Organooxygen compounds Carbonyl compounds mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135075 153 121 194.117 1 194.117 0 0.0 253 CCMSLIB00004702343 153.0 specs_ms.mgf MONA.mgf 0.75595 120229.0 0.0 5521.91 6.0 1.06601 194.117 1.0 temp/specs_ms.mgf153 1.0 Ferulic Acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF011280 [M-H]- 193.051 0.0 1.0 COc1cc(/C=C/C(=O)O)ccc1O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 3.0 negative MONA 193.051 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004702343 154 2 194.092 1 194.092 0 0.0 -1 155 79 194.117 1 194.117 0 0.0 253 158 5 194.129 1 194.129 0 0.0 -1 161 15 194.14 1 194.14 0 0.0 -1 162 4 195.052 1 195.052 0 0.0 -1 163 29 195.118 1 195.118 0 0.0 27 164 3 195.062 1 195.062 0 0.0 268 165 8 195.136 1 195.136 0 0.0 -1 166 4 195.138 1 195.138 0 0.0 -1 167 4 195.138 1 195.138 0 0.0 -1 168 5 195.138 1 195.138 0 0.0 -1 170 3 195.174 1 195.174 0 0.0 -1 171 13 195.949 1 195.949 0 0.0 -1 CCMSLIB00010104153 171.0 specs_ms.mgf BERKELEY-LAB.mgf 0.793096 12977.9 0.0 647.702 7.0 0.126999 195.949 1.0 temp/specs_ms.mgf171 1.0 acridone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 196.076 0.0 1.0 O=c1c2ccccc2[nH]c2ccccc12 """InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)""" 3.0 Positive BERKELEY-LAB 196.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H9NO FZEYVTFCMJSGMP-UHFFFAOYSA-N FZEYVTFCMJSGMP Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104153 172 5 195.993 1 195.993 0 0.0 -1 173 2 196.133 1 196.133 0 0.0 -1 176 98 197.14 1 197.14 0 0.0 62 177 78 197.128 1 197.128 0 0.0 95 CCMSLIB00000007146 177.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.823369 76600.9 0.0 5.03133 6.0 0.000991821 197.128 1.0 temp/specs_ms.mgf177 1.0 cyclo(L-Val-L-Pro) DI-ESI qTof Isolated Keyzers R Keyzers M+H 197.129 196.121 1.0 285-40-2 3.0 Positive GNPS-LIBRARY 197.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Peptide[Chemical Family] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000007146 178 3 197.117 1 197.117 0 0.0 -1 179 2 197.117 1 197.117 0 0.0 30 180 2 197.19 1 197.19 0 0.0 -1 181 3 394.179 2 197.589 0 0.0 -1 182 2 198.149 1 198.149 0 0.0 177 183 2 198.149 1 198.149 0 0.0 -1 184 10 198.6 1 198.6 0 0.0 108 CCMSLIB00010119146 184.0 specs_ms.mgf BERKELEY-LAB.mgf 0.826899 8748.96 0.0 2856.87 6.0 0.569 198.6 1.0 temp/specs_ms.mgf184 1.0 12-Hydroxydodecanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 199.169 0.0 1.0 O=C(O)CCCCCCCCCCCO """InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)""" 3.0 Positive BERKELEY-LAB 199.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24O3 ZDHCZVWCTKTBRY-UHFFFAOYSA-N ZDHCZVWCTKTBRY Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119146 185 391 199.155 1 199.155 0 0.0 106 CCMSLIB00006120383 185.0 specs_ms.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.821977 251158.0 0.0 4871.86 6.0 0.975006 199.155 1.0 temp/specs_ms.mgf185 1.0 Capryloylglycine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 200.13 0.0 1.0 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) 1.0 Negative BIRMINGHAM-UHPLC-MS-NEG 200.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO3 SAVLIIGUQOSOEP-UHFFFAOYSA-N SAVLIIGUQOSOEP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120383 186 160 199.154 1 199.154 0 0.0 106 187 5 199.152 1 199.152 0 0.0 106 188 3 199.146 1 199.146 0 0.0 -1 189 5 200.107 1 200.107 0 0.0 -1 190 4 200.139 1 200.139 0 0.0 222 191 4 200.165 1 200.165 0 0.0 -1 192 6 200.201 1 200.201 0 0.0 108 193 8 200.201 1 200.201 0 0.0 19 CCMSLIB00003135948 193.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.76773 6820.63 0.0 5.03037 6.0 0.00100708 200.201 1.0 temp/specs_ms.mgf193 1.0 Spectral Match to N-(Dodecanoyl)-sphing-4-enine-1-phosphate from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 200.2 200.2 0.0 1.0 807320667 3.0 Positive GNPS-NIST14-MATCHES 200.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135948 196 2 201.069 1 201.069 0 0.0 222 197 8 201.113 1 201.113 0 0.0 3 CCMSLIB00012870499 197.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.720771 6404.73 0.0 4736.16 6.0 0.948013 201.113 1.0 temp/specs_ms.mgf197 1.0 1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 200.165 199.157 1.0 CC1CCC(C(C)C)C(N)(C(=O)O)C1 InChI=1S/C11H21NO2/c1-7(2)9-5-4-8(3)6-11(9,12)10(13)14/h7-9H,4-6,12H2,1-3H3,(H,13,14) JQVZBHFMBLSPCF-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 200.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H21NO2 JQVZBHFMBLSPCF-UHFFFAOYSA-N JQVZBHFMBLSPCF Monoterpenoids Menthane monoterpenoids|Monocyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870499 198 2 201.112 1 201.112 0 0.0 7 200 2 202.107 1 202.107 0 0.0 -1 201 181 202.108 1 202.108 0 0.0 205 208 11 204.841 1 204.841 0 0.0 -1 209 4 203.034 1 203.034 0 0.0 10 210 30 203.12 1 203.12 0 0.0 233 211 3 203.139 1 203.139 0 0.0 -1 212 7 204.736 1 204.736 0 0.0 82 213 5 204.121 1 204.121 0 0.0 -1 214 16 204.098 1 204.098 0 0.0 -1 215 5 204.102 1 204.102 0 0.0 -1 217 2 204.123 1 204.123 0 0.0 14 218 3 204.124 1 204.124 0 0.0 275 220 7 205.088 1 205.088 0 0.0 27 221 4 205.072 1 205.072 0 0.0 -1 223 79 206.14 1 206.14 0 0.0 -1 224 3 206.154 1 206.154 0 0.0 -1 225 5 207.017 1 207.017 0 0.0 82 CCMSLIB00011906496 225.0 specs_ms.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0.994034 4993.67 0.0 222.18 10.0 0.0460052 207.017 1.0 temp/specs_ms.mgf225 1.0 Asperlactone ESI Orbitrap Isolated Daniel Petras """Giovanni Andrea Vitale, Christian Geibel""" M+Na 207.063 184.074 1.0 CC1C(O1)C2=CC(OC2=O)C(C)O InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3 1.0 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 207.063 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H12O4 VMLNPJDEXLLCQG-UHFFFAOYSA-N VMLNPJDEXLLCQG Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906496 226 128 207.032 1 207.032 0 0.0 -1 227 93 207.139 1 207.139 0 0.0 27 CCMSLIB00003137949 227.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.801854 72656.4 0.0 5133.97 6.0 1.05801 207.139 1.0 temp/specs_ms.mgf227 1.0 Spectral Match to DL-Indole-3-lactic acid from NIST14 ESI Q-TOF Isolated Data from PDorrestein Data deposited by amelnik M+H 206.081 0.0 1.0 832973 3.0 Positive GNPS-NIST14-MATCHES 206.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137949 228 3 207.149 1 207.149 0 0.0 -1 229 8 207.144 1 207.144 0 0.0 -1 230 21 207.158 1 207.158 0 0.0 -1 CCMSLIB00004693588 230.0 specs_ms.mgf MONA.mgf 0.710428 15284.1 0.0 9031.51 6.0 1.888 207.158 1.0 temp/specs_ms.mgf230 1.0 2,4-diacetylphloroglucinol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002525 [M-H]- 209.046 0.0 1.0 CC(=O)c1c(O)cc(O)c(C(C)=O)c1O InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 3.0 negative MONA 209.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O5 PIFFQYJYNWXNGE-UHFFFAOYSA-N PIFFQYJYNWXNGE Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693588 233 2 208.054 1 208.054 0 0.0 93 237 41 209.004 1 209.004 0 0.0 -1 CCMSLIB00012433528 237.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.708108 31574.5 0.0 717.219 7.0 0.150009 209.004 1.0 temp/specs_ms.mgf237 1.0 MKN-003C ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 209.154 226.157 1.0 CCC(C)(O)CCCCCC1C=CC(=O)O1 InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3 SYVFGLXUEAXFAP-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 209.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H22O3 SYVFGLXUEAXFAP-UHFFFAOYSA-N SYVFGLXUEAXFAP Organoheterocyclic compounds Dihydrofurans Furanones Miscellaneous polyketides Miscellaneous polyketides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012433528 240 2 209.138 1 209.138 0 0.0 -1 241 11 209.139 1 209.139 0 0.0 -1 242 8 209.154 1 209.154 0 0.0 -1 CCMSLIB00000578806 242.0 specs_ms.mgf MASSBANKEU.mgf 0.789965 6641.27 0.0 9044.68 6.0 1.909 209.154 1.0 temp/specs_ms.mgf242 1.0 MassbankEU:ET131201 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 211.063 0.0 1.0 3.0 Positive MASSBANKEU 211.063 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578806 243 30 209.188 1 209.188 0 0.0 -1 CCMSLIB00003135956 243.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.937662 22938.6 0.0 9.55543 8.0 0.0019989 209.188 1.0 temp/specs_ms.mgf243 1.0 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 209.19 0.0 1.0 126863 3.0 Positive GNPS-NIST14-MATCHES 209.19 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135956 249 2 210.17 1 210.17 0 0.0 -1 250 587 211.142 1 211.142 0 0.0 95 CCMSLIB00005739084 250.0 specs_ms.mgf MASSBANK.mgf 0.747997 242154.0 0.0 9.46701 6.0 0.0019989 211.142 1.0 temp/specs_ms.mgf250 1.0 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1.0 O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) 3.0 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739084 251 89 211.143 1 211.143 0 0.0 95 CCMSLIB00005739084 251.0 specs_ms.mgf MASSBANK.mgf 0.880043 88035.1 0.0 4.69737 7.0 0.000991821 211.143 1.0 temp/specs_ms.mgf251 1.0 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1.0 O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) 3.0 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739084 252 29 211.141 1 211.141 0 0.0 62 253 183 211.144 1 211.144 0 0.0 95 CCMSLIB00005739084 253.0 specs_ms.mgf MASSBANK.mgf 0.888792 182596.0 0.0 0.0 8.0 0.0 211.144 1.0 temp/specs_ms.mgf253 1.0 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1.0 O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) 3.0 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739084 254 2 211.133 1 211.133 0 0.0 -1 255 13 211.152 1 211.152 0 0.0 95 258 2 212.164 1 212.164 0 0.0 177 CCMSLIB00003137155 258.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.922479 2000.0 0.0 4621.18 7.0 0.985001 212.164 1.0 temp/specs_ms.mgf258 1.0 Spectral Match to Dodecanedioic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 213.149 0.0 1.0 693232 3.0 Positive GNPS-NIST14-MATCHES 213.149 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137155 260 5 213.081 1 213.081 0 0.0 -1 261 5 213.101 1 213.101 0 0.0 309 262 2 213.087 1 213.087 0 0.0 -1 263 7 213.121 1 213.121 0 0.0 329 264 17 215.737 1 215.737 0 0.0 108 265 4 213.148 1 213.148 0 0.0 62 266 2 213.148 1 213.148 0 0.0 52 268 23 213.281 1 213.281 0 0.0 27 CCMSLIB00008851461 268.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.733539 17609.0 0.0 8308.94 6.0 1.78699 213.281 1.0 temp/specs_ms.mgf268 1.0 O-methylmellein LC-ESI Orbitrap Isolated Mario Figueroa Carlos Fajardo-Hernandez M+Na 215.068 215.068 1.0 76985-75-6 927669 C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1 InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(13-2)10(8)11(12)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1 3.0 Positive GNPS-LIBRARY 215.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O3 AYIDXPPINFIJKW-SSDOTTSWSA-N AYIDXPPINFIJKW Organoheterocyclic compounds Benzopyrans 2-benzopyrans Coumarins Isocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00008851461 269 10 214.074 1 214.074 0 0.0 -1 270 12 214.084 1 214.084 0 0.0 4 272 8 214.976 1 214.976 0 0.0 -1 273 232 215.117 1 215.117 0 0.0 147 274 2 215.102 1 215.102 0 0.0 -1 275 9 215.118 1 215.118 0 0.0 147 276 35 215.118 1 215.118 0 0.0 147 286 6 215.126 1 215.126 0 0.0 -1 287 5 215.128 1 215.128 0 0.0 -1 289 2 215.175 1 215.175 0 0.0 -1 290 2 216.11 1 216.11 0 0.0 -1 291 2 216.196 1 216.196 0 0.0 -1 292 9 433.439 2 217.219 0 0.0 -1 293 169 217.117 1 217.117 0 0.0 -1 294 2 217.105 1 217.105 0 0.0 -1 295 4 217.105 1 217.105 0 0.0 -1 298 2 217.119 1 217.119 0 0.0 -1 299 5 217.128 1 217.128 0 0.0 233 300 17 218.918 1 218.918 0 0.0 27 301 5 217.159 1 217.159 0 0.0 -1 302 23 217.445 1 217.445 0 0.0 27 CCMSLIB00003137583 302.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.892132 17892.1 0.0 8056.12 7.0 1.76599 217.445 1.0 temp/specs_ms.mgf302 1.0 Spectral Match to Palmitoleoyl ethanolamide from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 219.2 219.211 0.0 1.0 94421677 3.0 Positive GNPS-NIST14-MATCHES 219.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137583 303 2 218.139 1 218.139 0 0.0 -1 304 2 218.139 1 218.139 0 0.0 -1 306 10 219.105 1 219.105 0 0.0 280 307 10 219.191 1 219.191 0 0.0 -1 308 4 219.138 1 219.138 0 0.0 -1 310 8 219.211 1 219.211 0 0.0 27 CCMSLIB00014205778 310.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.796398 7640.14 0.0 164.232 6.0 0.0359955 219.211 1.0 temp/specs_ms.mgf310 1.0 Albaflavenone LC-ESI qTof Lysate Nicole Lopanik Nicole Lopanik M+H 219.175 0.0 1.0 3.0 Positive GNPS-LIBRARY 219.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00014205778 311 4 219.972 1 219.972 0 0.0 -1 312 5 220.083 1 220.083 0 0.0 -1 313 3 220.118 1 220.118 0 0.0 -1 CCMSLIB00005765668 313.0 specs_ms.mgf MASSBANK.mgf 0.946456 3000.0 0.0 0.0 8.0 0.0 220.118 1.0 temp/specs_ms.mgf313 1.0 Massbank:LU087003 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765668 314 4 220.133 1 220.133 0 0.0 -1 315 136 221.098 1 221.098 0 0.0 -1 316 3 221.096 1 221.096 0 0.0 -1 CCMSLIB00012292045 316.0 specs_ms.mgf MSNLIB-NEGATIVE.mgf 0.794045 2947.91 0.0 8875.95 6.0 1.98001 221.096 1.0 temp/specs_ms.mgf316 1.0 4-Hydroxychalcone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 223.076 224.084 1.0 O=C(/C=C/c1ccc(O)cc1)c1ccccc1 InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+ PWWCDTYUYPOAIU-DHZHZOJOSA-N 1.0 Negative MSNLIB-NEGATIVE 223.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O2 PWWCDTYUYPOAIU-DHZHZOJOSA-N PWWCDTYUYPOAIU Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012292045 318 7 221.153 1 221.153 0 0.0 -1 CCMSLIB00005770029 318.0 specs_ms.mgf MASSBANK.mgf 0.770076 6404.54 0.0 9029.37 6.0 1.979 221.153 1.0 temp/specs_ms.mgf318 1.0 Massbank:NA001628 alpha-Cyperone ESI Hybrid FT Isolated Massbank Massbank M+H 219.174 0.0 1.0 CC1=C2CC(CCC2(CCC1=O)C)C(=C)C 1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3 3.0 Positive MASSBANK 219.174 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O KUFXJZXMWHNCEH-UHFFFAOYSA-N KUFXJZXMWHNCEH Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eudesmane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005770029 319 3 221.153 1 221.153 0 0.0 -1 CCMSLIB00013576178 319.0 specs_ms.mgf CMMC-FOOD-BIOMARKERS.mgf 0.861309 2913.27 0.0 0.0 6.0 0.0 221.153 1.0 temp/specs_ms.mgf319 1.0 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 221.153 198.162 1.0 CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 [M+Na]+ 1.0 Positive CMMC-FOOD-BIOMARKERS 221.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N QRPLZGZHJABGRS Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576178 320 101 222.968 1 222.968 0 0.0 -1 321 2 222.135 1 222.135 0 0.0 -1 325 4 223.069 1 223.069 0 0.0 -1 326 134 223.099 1 223.099 0 0.0 42 328 79 223.07 1 223.07 0 0.0 27 CCMSLIB00000851821 328.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.751863 70291.0 0.0 8504.09 6.0 1.88101 223.07 1.0 temp/specs_ms.mgf328 1.0 NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 221.189 238.193 1.0 CC(C)[C@]1(O)CC[C@]2(C)C\C=C(\C)C[C@H](O)[C@@H]12 InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 221.189 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26O2 SUAPQGLGNKUSLY-LJISPDSOSA-N SUAPQGLGNKUSLY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Daucane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000851821 333 8 223.063 1 223.063 0 0.0 -1 337 2 223.063 1 223.063 0 0.0 -1 343 2 223.063 1 223.063 0 0.0 82 345 4 223.064 1 223.064 0 0.0 -1 352 11 223.064 1 223.064 0 0.0 -1 359 7 223.093 1 223.093 0 0.0 280 373 10 223.988 1 223.988 0 0.0 -1 374 23 224.063 1 224.063 0 0.0 42 378 3 449.781 2 225.39 0 0.0 -1 379 87 226.929 1 226.929 0 0.0 42 382 3 449.115 2 225.057 0 0.0 -1 383 37 226.046 1 226.046 0 0.0 27 384 6 226.699 1 226.699 0 0.0 -1 385 4 225.196 1 225.196 0 0.0 -1 CCMSLIB00003137669 385.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.723906 3984.32 0.0 0.0 6.0 0.0 225.196 1.0 temp/specs_ms.mgf385 1.0 Spectral Match to 1,3-Dicyclohexylurea from NIST14 ESI HCD Isolated Data from Celio F F Angolini Data deposited by celioffa M+H 225.196 0.0 1.0 2387237 3.0 Positive GNPS-NIST14-MATCHES 225.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137669 395 2 226.064 1 226.064 0 0.0 -1 397 10 226.816 1 226.816 0 0.0 42 398 72 226.882 1 226.882 0 0.0 141 400 4 227.039 1 227.039 0 0.0 58 CCMSLIB00003137669 400.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.747413 3975.68 0.0 8183.99 6.0 1.843 227.039 1.0 temp/specs_ms.mgf400 1.0 Spectral Match to 1,3-Dicyclohexylurea from NIST14 ESI HCD Isolated Data from Celio F F Angolini Data deposited by celioffa M+H 225.196 0.0 1.0 2387237 3.0 Positive GNPS-NIST14-MATCHES 225.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137669 401 13 227.022 1 227.022 0 0.0 -1 413 2 227.022 1 227.022 0 0.0 -1 447 6 227.16 1 227.16 0 0.0 -1 449 8 227.098 1 227.098 0 0.0 309 450 2 227.128 1 227.128 0 0.0 -1 451 8 227.709 1 227.709 0 0.0 68 452 3 227.148 1 227.148 0 0.0 -1 453 8 227.156 1 227.156 0 0.0 -1 454 2 227.164 1 227.164 0 0.0 -1 456 2 227.175 1 227.175 0 0.0 191 457 5 454.143 2 227.571 0 0.0 29 458 4 228.086 1 228.086 0 0.0 -1 460 69 228.294 1 228.294 0 0.0 -1 CCMSLIB00012254879 460.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.960859 64095.0 0.0 420.724 9.0 0.0960083 228.294 1.0 temp/specs_ms.mgf460 1.0 Vitamin E acetate LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+2H]+2 228.198 472.392 1.0 CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C """InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1""" ZAKOWWREFLAJOT-CEFNRUSXSA-N 1.0 Positive PRIVATE-LIB 228.198 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52O3 ZAKOWWREFLAJOT-UHFFFAOYSA-N ZAKOWWREFLAJOT Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254879 461 5 228.159 1 228.159 0 0.0 279 462 4 228.425 1 228.425 0 0.0 -1 463 2 228.232 1 228.232 0 0.0 -1 485 2 228.232 1 228.232 0 0.0 19 492 2 229.079 1 229.079 0 0.0 -1 493 3 229.135 1 229.135 0 0.0 -1 495 19 229.25 1 229.25 0 0.0 95 CCMSLIB00003138780 495.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.884135 18654.4 0.0 414.572 6.0 0.0950012 229.25 1.0 temp/specs_ms.mgf495 1.0 Spectral Match to Ile-Pro from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.155 0.0 1.0 3.0 Positive GNPS-NIST14-MATCHES 229.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138780 496 2 229.142 1 229.142 0 0.0 -1 498 6 230.428 1 230.428 0 0.0 7 CCMSLIB00006117926 498.0 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.726433 5876.64 0.0 7280.79 6.0 1.69 230.428 1.0 temp/specs_ms.mgf498 1.0 2271703 - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 232.118 0.0 1.0 C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 232.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117926 499 2 229.143 1 229.143 0 0.0 62 500 2 229.143 1 229.143 0 0.0 -1 502 3 229.195 1 229.195 0 0.0 -1 503 16 230.144 1 230.144 0 0.0 -1 CCMSLIB00012360652 503.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.844215 15430.9 0.0 208.627 6.0 0.0480042 230.144 1.0 temp/specs_ms.mgf503 1.0 trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 230.096 230.096 1.0 C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 SSISHJJTAXXQAX-ZETCQYMHSA-O 1.0 Positive MSNLIB-POSITIVE 230.096 UPDATE-SINGLE-ANNOTATED-GOLD Gold SSISHJJTAXXQAX-ZETCQYMHSA-O SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012360652 504 5 230.175 1 230.175 0 0.0 -1 505 2 230.175 1 230.175 0 0.0 -1 509 29 230.248 1 230.248 0 0.0 83 CCMSLIB00004719579 509.0 specs_ms.mgf MONA.mgf 0.89576 28887.8 0.0 8167.33 6.0 1.896 230.248 1.0 temp/specs_ms.mgf509 1.0 Harmaline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF026687 [M+NH4]+ 232.144 0.0 1.0 COc1ccc2c(c1)=NC1=C(C)NCCC=21 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 3.0 positive MONA 232.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H14N2O QJOZJXNKVMFAET-UHFFFAOYSA-N QJOZJXNKVMFAET Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719579 510 5 230.89 1 230.89 0 0.0 115 511 24 231.141 1 231.141 0 0.0 -1 513 4 231.179 1 231.179 0 0.0 -1 514 2 231.135 1 231.135 0 0.0 -1 517 2 231.138 1 231.138 0 0.0 -1 524 16 233.115 1 233.115 0 0.0 27 CCMSLIB00005768572 524.0 specs_ms.mgf MASSBANK.mgf 0.754847 15059.5 0.0 167.278 7.0 0.0390015 233.115 1.0 temp/specs_ms.mgf524 1.0 Massbank:NA003096 (+)-Costunolide|Costunolide|(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 233.154 0.0 1.0 553-21-9 C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C 1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 3.0 Positive MASSBANK 233.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H20O2 HRYLQFBHBWLLLL-AHNJNIBGSA-N HRYLQFBHBWLLLL Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768572 527 25 235.088 1 235.088 0 0.0 254 529 3 233.162 1 233.162 0 0.0 -1 530 3 233.128 1 233.128 0 0.0 -1 531 3 233.149 1 233.149 0 0.0 56 CCMSLIB00003140084 531.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.956991 3000.0 0.0 0.0 8.0 0.0 233.149 1.0 temp/specs_ms.mgf531 1.0 Spectral Match to Thr-Leu from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H 233.149 232.142 1.0 50299122 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 233.149 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20N2O4 BQBCIBCLXBKYHW-CSMHCCOUSA-N BQBCIBCLXBKYHW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140084 532 6 233.153 1 233.153 0 0.0 -1 535 16 239.394 1 239.394 0 0.0 -1 536 113 234.097 1 234.097 0 0.0 -1 541 3 234.134 1 234.134 0 0.0 -1 542 2 234.149 1 234.149 0 0.0 -1 545 5 234.162 1 234.162 0 0.0 -1 546 110 235.154 1 235.154 0 0.0 27 547 11 235.167 1 235.167 0 0.0 279 548 4 469.255 2 235.127 0 0.0 -1 549 3 235.133 1 235.133 0 0.0 -1 550 3 235.148 1 235.148 0 0.0 -1 551 87 236.431 1 236.431 0 0.0 27 555 4 471.321 2 236.16 0 0.0 -1 559 18 236.938 1 236.938 0 0.0 -1 560 6 237.071 1 237.071 0 0.0 103 562 37 237.136 1 237.136 0 0.0 236 563 3 237.119 1 237.119 0 0.0 -1 564 4 237.135 1 237.135 0 0.0 119 570 4 237.148 1 237.148 0 0.0 86 571 3 237.148 1 237.148 0 0.0 30 572 2 237.148 1 237.148 0 0.0 -1 573 9 237.173 1 237.173 0 0.0 -1 574 2 237.185 1 237.185 0 0.0 58 576 2 237.185 1 237.185 0 0.0 58 577 14 237.221 1 237.221 0 0.0 141 CCMSLIB00003137434 577.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.917609 12865.6 0.0 0.0 10.0 0.0 237.221 1.0 temp/specs_ms.mgf577 1.0 Spectral Match to cis-9-Hexadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 237.221 254.225 1.0 373499 CCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- 3.0 Positive GNPS-NIST14-MATCHES 237.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N SECPZKHBENQXJG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137434 578 3 238.093 1 238.093 0 0.0 -1 580 3 238.098 1 238.098 0 0.0 235 CCMSLIB00012269166 580.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.919704 2971.09 0.0 4.16558 11.0 0.000991821 238.098 1.0 temp/specs_ms.mgf580 1.0 Radafaxine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 238.099 255.103 1.0 CC1NC(C)(C)COC1(O)c1cc(Cl)ccc1 """InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1""" RCOBKSKAZMVBHT-TVQRCGJNSA-N 1.0 Positive PRIVATE-LIB 238.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18ClNO2 RCOBKSKAZMVBHT-UHFFFAOYSA-N RCOBKSKAZMVBHT Organoheterocyclic compounds Oxazinanes Morpholines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269166 584 6 238.201 1 238.201 0 0.0 34 587 8 238.216 1 238.216 0 0.0 -1 590 34 239.127 1 239.127 0 0.0 118 592 17 239.375 1 239.375 0 0.0 20 CCMSLIB00013032566 592.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.938164 16667.2 0.0 945.009 6.0 0.225998 239.375 1.0 temp/specs_ms.mgf592 1.0 Glutamine-Lysine (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-2H2O]+ 239.149 274.164 1.0 NCCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O InChI=1S/C11H22N4O4/c12-6-2-1-3-8(11(18)19)15-10(17)7(13)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1 InChI=1S/C11H22N4O4/c12-6-2-1-3-8(11(18)19)15-10(17)7(13)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1 [M+H-2H2O]+ 1.0 Positive CMMC-LIBRARY 239.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N4O4 CLSDNFWKGFJIBZ-YUMQZZPRSA-N CLSDNFWKGFJIBZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013032566 595 69 240.445 1 240.445 0 0.0 27 CCMSLIB00004722162 595.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.701118 53645.6 0.0 7446.82 7.0 1.80399 240.445 1.0 temp/specs_ms.mgf595 1.0 2-oxopentadecanylammonium chloride LC-ESI Orbitrap Other Ales Svatos Riya Menezes M+H 242.249 0.0 1.0 3.0 Positive GNPS-LIBRARY 242.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722162 632 2 239.095 1 239.095 0 0.0 -1 652 4 239.137 1 239.137 0 0.0 -1 653 10 239.143 1 239.143 0 0.0 -1 654 4 240.14 1 240.14 0 0.0 -1 656 13 240.932 1 240.932 0 0.0 3 658 2 240.181 1 240.181 0 0.0 -1 659 2 240.181 1 240.181 0 0.0 -1 660 3 241.089 1 241.089 0 0.0 -1 661 8 242.77 1 242.77 0 0.0 137 662 2 241.143 1 241.143 0 0.0 58 663 17 241.174 1 241.174 0 0.0 -1 664 5 241.178 1 241.178 0 0.0 52 665 2 241.18 1 241.18 0 0.0 52 667 7 241.18 1 241.18 0 0.0 267 671 5 241.884 1 241.884 0 0.0 -1 674 15 242.13 1 242.13 0 0.0 -1 675 4 242.175 1 242.175 0 0.0 -1 676 7 242.281 1 242.281 0 0.0 14 679 5 243.088 1 243.088 0 0.0 -1 CCMSLIB00012475013 679.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.935136 4946.59 0.0 4.14285 7.0 0.00100708 243.088 1.0 temp/specs_ms.mgf679 1.0 lumichrome LC-ESI Orbitrap Commercial Prof. Georg Pohnert Ruchicka M+H 243.089 0.0 1.0 3.0 Positive GNPS-LIBRARY 243.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012475013 680 2 243.134 1 243.134 0 0.0 -1 681 91 245.125 1 245.125 0 0.0 95 CCMSLIB00003137749 681.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.930527 88794.1 0.0 16.309 9.0 0.0039978 245.125 1.0 temp/specs_ms.mgf681 1.0 Spectral Match to Phe-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 245.129 0.0 1.0 3.0 Positive GNPS-NIST14-MATCHES 245.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137749 682 3 243.195 1 243.195 0 0.0 -1 683 6 244.093 1 244.093 0 0.0 76 684 5 244.19 1 244.19 0 0.0 157 CCMSLIB00006114412 684.0 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.801506 5000.0 0.0 4017.54 8.0 0.985001 244.19 1.0 temp/specs_ms.mgf684 1.0 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1.0 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 687 789 245.128 1 245.128 0 0.0 95 CCMSLIB00003137749 687.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.968769 254690.0 0.0 4.04612 7.0 0.000991821 245.128 1.0 temp/specs_ms.mgf687 1.0 Spectral Match to Phe-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 245.129 0.0 1.0 3.0 Positive GNPS-NIST14-MATCHES 245.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137749 688 6 245.099 1 245.099 0 0.0 -1 690 2 246.17 1 246.17 0 0.0 -1 691 4 246.17 1 246.17 0 0.0 -1 693 6 246.243 1 246.243 0 0.0 19 694 3 492.153 2 246.576 0 0.0 215 695 7 247.12 1 247.12 0 0.0 -1 696 2 247.14 1 247.14 0 0.0 27 CCMSLIB00000856172 696.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.71495 1966.79 0.0 32.3536 6.0 0.00799561 247.14 1.0 temp/specs_ms.mgf696 1.0 NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 247.132 264.136 1.0 C[C@H]1C[C@@H]2O[C@]13CCC(=O)[C@@]3(C)C[C@@H]2C(=C)C(O)=O InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 247.132 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20O4 ZONXEWIGPLHXNT-ULEBWITMSA-N ZONXEWIGPLHXNT Sesquiterpenoids Pseudoguaiane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000856172 697 2 247.154 1 247.154 0 0.0 7 698 5 247.166 1 247.166 0 0.0 -1 CCMSLIB00000854835 698.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.92378 4897.48 0.0 12.1616 6.0 0.00300598 247.166 1.0 temp/specs_ms.mgf698 1.0 NCGC00385962-01_C16H24O3_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 247.169 264.173 1.0 CC1C\C=C\C=C/CCCCC(O)C\C=C\C(=O)O1 InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3/b3-2-,7-5+,13-9+ 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 247.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H24O3 IKJZVOVTPXBUBG-QVWJMUBJSA-N IKJZVOVTPXBUBG Macrolides Polyene macrolides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000854835 700 3 247.206 1 247.206 0 0.0 -1 701 2 247.227 1 247.227 0 0.0 20 704 4 248.091 1 248.091 0 0.0 158 CCMSLIB00012327783 704.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.770724 3865.18 0.0 3978.02 6.0 0.983002 248.091 1.0 temp/specs_ms.mgf704 1.0 N-Acetyl-L-tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 247.108 246.1 1.0 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 DZTHIGRZJZPRDV-LBPRGKRZSA-N 1.0 Positive MSNLIB-POSITIVE 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-LBPRGKRZSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012327783 712 4 248.9 1 248.9 0 0.0 115 713 93 249.159 1 249.159 0 0.0 236 715 10 249.229 1 249.229 0 0.0 -1 716 3 249.123 1 249.123 0 0.0 -1 717 4 249.123 1 249.123 0 0.0 -1 720 5 249.124 1 249.124 0 0.0 -1 721 5 249.135 1 249.135 0 0.0 119 723 5 249.154 1 249.154 0 0.0 27 729 34 250.681 1 250.681 0 0.0 27 730 61 252.253 1 252.253 0 0.0 249 731 41 252.788 1 252.788 0 0.0 27 734 4 250.112 1 250.112 0 0.0 275 746 8 250.216 1 250.216 0 0.0 -1 747 3 250.987 1 250.987 0 0.0 -1 749 4 251.047 1 251.047 0 0.0 -1 CCMSLIB00000579727 749.0 specs_ms.mgf CASMI.mgf 0.801595 3808.49 0.0 0.0 6.0 0.0 251.047 1.0 temp/specs_ms.mgf749 1.0 Diphenylphosphate LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 251.047 0.0 1.0 12722 OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 """InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)""" 1.0 Positive CASMI 251.047 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11O4P ASMQGLCHMVWBQR-UHFFFAOYSA-N ASMQGLCHMVWBQR Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579727 750 11 251.104 1 251.104 0 0.0 27 751 11 251.17 1 251.17 0 0.0 279 CCMSLIB00000566496 751.0 specs_ms.mgf MONA.mgf 0.915655 10366.3 0.0 19.9259 9.0 0.00500488 251.17 1.0 temp/specs_ms.mgf751 1.0 MoNA:765095 Lidocaine-N-Oxide LC-ESI qTof Isolated MoNA MoNA M+H 251.175 250.168 1.0 CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-] InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MONA 251.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze YDVXPJXUHRROBA-UHFFFAOYSA-N YDVXPJXUHRROBA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000566496 752 9 251.097 1 251.097 0 0.0 -1 755 27 251.132 1 251.132 0 0.0 3 CCMSLIB00000851243 755.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.781541 24669.6 0.0 7963.17 8.0 1.98401 251.132 1.0 temp/specs_ms.mgf755 1.0 NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 249.148 266.152 1.0 CC/C=C/C=C/C1(C)O\C(=C/C1=O)CC(CO)OC InChI=1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+ 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 249.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22O4 FIVNBWKMIJROKK-BSWSSELBSA-N FIVNBWKMIJROKK Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides Furans Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000851243 758 2 251.151 1 251.151 0 0.0 119 763 4 251.192 1 251.192 0 0.0 58 765 15 251.185 1 251.185 0 0.0 34 768 5 502.323 2 251.661 0 0.0 60 769 2 252.072 1 252.072 0 0.0 -1 773 2 252.217 1 252.217 0 0.0 225 775 3 252.217 1 252.217 0 0.0 34 781 5 252.243 1 252.243 0 0.0 152 782 13 253.1 1 253.1 0 0.0 3 CCMSLIB00000078851 782.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.782454 9534.16 0.0 7688.05 6.0 1.931 253.1 1.0 temp/specs_ms.mgf782 1.0 Lychnopholic acid DI-ESI qTof Isolated Norberto Lopes Denise Silva M+H 251.169 250.157 1.0 68945-57-3 O[C@H](C/C(C(O)=O)=C\CC1)[C@@]2([H])[C@](CC2(C)C)([H])C1=C InChI=1S/C15H22O3/c1-9-5-4-6-10(14(17)18)7-12(16)13-11(9)8-15(13,2)3/h6,11-13,16H,1,4-5,7-8H2,2-3H3,(H,17,18)/b10-6+/t11-,12+,13+/m0/s1 3.0 Positive GNPS-LIBRARY 251.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O3 LMJMJHGFJXZGDE-WKMLJHOTSA-N LMJMJHGFJXZGDE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Caryophyllane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078851 784 8 255.186 1 255.186 0 0.0 -1 785 17 254.236 1 254.236 0 0.0 -1 786 22 253.178 1 253.178 0 0.0 -1 789 2 253.169 1 253.169 0 0.0 -1 792 58 253.935 1 253.935 0 0.0 27 CCMSLIB00003136157 792.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.835699 43207.5 0.0 5081.64 7.0 1.297 253.935 1.0 temp/specs_ms.mgf792 1.0 Spectral Match to Palmitelaidic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 255.232 254.225 1.0 10030736 CCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ 3.0 Positive GNPS-NIST14-MATCHES 255.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H30O2 SECPZKHBENQXJG-BQYQJAHWSA-N SECPZKHBENQXJG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136157 793 5 253.18 1 253.18 0 0.0 -1 794 22 253.285 1 253.285 0 0.0 -1 801 8 255.089 1 255.089 0 0.0 85 CCMSLIB00006673889 801.0 specs_ms.mgf GNPS-NUTRI-METAB-FEM-POS.mgf 0.73533 7263.1 0.0 266.476 6.0 0.0679932 255.089 1.0 temp/specs_ms.mgf801 1.0 acetic_acid_isobutyl_ester ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+Na 255.157 116.084 1.0 110-19-0 8038.0 CC(C)COC(=O)C InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 255.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O2 GJRQTCIYDGXPES-UHFFFAOYSA-N GJRQTCIYDGXPES Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006673889 803 2 255.055 1 255.055 0 0.0 166 804 5 255.084 1 255.084 0 0.0 93 805 5 255.117 1 255.117 0 0.0 3 809 4 255.161 1 255.161 0 0.0 58 CCMSLIB00012879963 809.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.736041 3892.47 0.0 3879.19 6.0 0.985992 255.161 1.0 temp/specs_ms.mgf809 1.0 AKOS015823345 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.175 253.168 1.0 CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C InChI=1S/C14H23NO3/c1-13(2)10(14(13,3)4)11(16)15-7-5-9(6-8-15)12(17)18/h9-10H,5-8H2,1-4H3,(H,17,18) SEGCCVWBSJDCJA-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 254.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO3 SEGCCVWBSJDCJA-UHFFFAOYSA-N SEGCCVWBSJDCJA Monoterpenoids Carane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879963 810 2 255.159 1 255.159 0 0.0 86 815 5 255.195 1 255.195 0 0.0 -1 817 2 255.195 1 255.195 0 0.0 101 818 3 255.944 1 255.944 0 0.0 115 819 3 256.1 1 256.1 0 0.0 -1 820 2 256.108 1 256.108 0 0.0 235 CCMSLIB00010131663 820.0 specs_ms.mgf MCE-DRUG.mgf 0.754806 2000.0 0.0 7.74528 7.0 0.00198364 256.108 1.0 temp/specs_ms.mgf820 1.0 Radafaxine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 256.11 255.103 1.0 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1 """InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1""" RCOBKSKAZMVBHT-TVQRCGJNSA-N 3.0 Positive MCE-DRUG 256.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18ClNO2 RCOBKSKAZMVBHT-TVQRCGJNSA-N RCOBKSKAZMVBHT Organoheterocyclic compounds Oxazinanes Morpholines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131663 821 2 256.112 1 256.112 0 0.0 -1 822 2 256.154 1 256.154 0 0.0 -1 823 2 256.155 1 256.155 0 0.0 27 836 10 256.263 1 256.263 0 0.0 -1 CCMSLIB00003135927 836.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.772076 9738.38 0.0 3.92988 7.0 0.00100708 256.263 1.0 temp/specs_ms.mgf836 1.0 Spectral Match to Palmitamide from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 256.262 0.0 1.0 629549 3.0 Positive GNPS-NIST14-MATCHES 256.262 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135927 837 3 257.103 1 257.103 0 0.0 -1 840 2 257.121 1 257.121 0 0.0 -1 842 2 257.138 1 257.138 0 0.0 118 843 2 257.15 1 257.15 0 0.0 9 844 2 257.15 1 257.15 0 0.0 -1 846 2 257.172 1 257.172 0 0.0 -1 847 2 257.175 1 257.175 0 0.0 322 848 4 257.19 1 257.19 0 0.0 -1 849 5 257.211 1 257.211 0 0.0 -1 850 2 257.211 1 257.211 0 0.0 -1 851 2 257.247 1 257.247 0 0.0 58 852 3 515.331 2 258.165 0 0.0 144 859 2 258.206 1 258.206 0 0.0 267 860 3 258.206 1 258.206 0 0.0 157 864 2 258.206 1 258.206 0 0.0 -1 866 2 258.206 1 258.206 0 0.0 -1 868 2 258.206 1 258.206 0 0.0 76 872 17 258.279 1 258.279 0 0.0 83 873 47 259.105 1 259.105 0 0.0 142 874 45 259.096 1 259.096 0 0.0 142 875 11 259.117 1 259.117 0 0.0 33 876 74 259.108 1 259.108 0 0.0 142 878 2 259.154 1 259.154 0 0.0 177 882 7 259.205 1 259.205 0 0.0 -1 884 2 518.309 2 259.654 0 0.0 -1 887 6 260.498 1 260.498 0 0.0 -1 895 7 260.201 1 260.201 0 0.0 71 896 5 260.222 1 260.222 0 0.0 348 897 4 261.057 1 261.057 0 0.0 -1 898 4 261.104 1 261.104 0 0.0 -1 900 7 261.126 1 261.126 0 0.0 27 901 2 261.114 1 261.114 0 0.0 196 902 5 261.142 1 261.142 0 0.0 330 903 15 261.217 1 261.217 0 0.0 -1 904 67 264.375 1 264.375 0 0.0 27 906 18 262.763 1 262.763 0 0.0 20 913 2 262.165 1 262.165 0 0.0 -1 915 6 262.216 1 262.216 0 0.0 71 916 7 263.21 1 263.21 0 0.0 103 917 21 263.137 1 263.137 0 0.0 9 918 35 263.133 1 263.133 0 0.0 27 CCMSLIB00012440170 918.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.702624 24539.3 0.0 7446.05 7.0 1.974 263.133 1.0 temp/specs_ms.mgf918 1.0 3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 265.107 264.1 1.0 COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1 InChI=1S/C14H16O5/c1-8(15)4-11-6-9-5-10(17-2)7-12(18-3)13(9)14(16)19-11/h5-8,15H,4H2,1-3H3 MXEZBPCVRNMVLQ-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 265.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16O5 MXEZBPCVRNMVLQ-UHFFFAOYSA-N MXEZBPCVRNMVLQ Coumarins Isocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012440170 919 3 263.092 1 263.092 0 0.0 -1 921 2 263.096 1 263.096 0 0.0 -1 922 3 263.096 1 263.096 0 0.0 -1 923 2 263.096 1 263.096 0 0.0 -1 924 7 263.118 1 263.118 0 0.0 247 CCMSLIB00006509774 924.0 specs_ms.mgf BMDMS-NP.mgf 0.759516 6753.55 0.0 4057.65 6.0 1.07199 263.118 1.0 temp/specs_ms.mgf924 1.0 Dendrobine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 264.19 261.173 1.0 O=C1OC23C4N(C)CC5CCC(C13C2C(C)C)C45C InChI=1S/C16H23NO2/c1-8(2)11-15-10-6-5-9-7-17(4)12(14(9,10)3)16(11,15)19-13(15)18/h8-12H,5-7H2,1-4H3 1.0 Positive BMDMS-NP 264.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H23NO2 YCWDWJWRRMHVMZ-UHFFFAOYSA-N YCWDWJWRRMHVMZ Pseudoalkaloids Terpenoid alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006509774 926 8 263.163 1 263.163 0 0.0 236 933 2 264.122 1 264.122 0 0.0 -1 934 2 264.122 1 264.122 0 0.0 -1 936 6 264.163 1 264.163 0 0.0 162 942 3 265.125 1 265.125 0 0.0 119 943 3 265.097 1 265.097 0 0.0 -1 945 54 265.127 1 265.127 0 0.0 3 946 14 265.111 1 265.111 0 0.0 119 950 3 265.139 1 265.139 0 0.0 -1 960 144 268.186 1 268.186 0 0.0 27 965 2 266.099 1 266.099 0 0.0 268 966 3 266.107 1 266.107 0 0.0 275 967 2 266.138 1 266.138 0 0.0 -1 968 7 266.857 1 266.857 0 0.0 17 CCMSLIB00012320741 968.0 specs_ms.mgf MSNLIB-NEGATIVE.mgf 0.726693 6899.94 0.0 6677.01 7.0 1.76999 266.857 1.0 temp/specs_ms.mgf968 1.0 2-HBA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 265.087 266.094 1.0 O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O InChI=1S/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H/b11-9+,12-10+ YNVAHBUBGBLIEY-WGDLNXRISA-N 1.0 Negative MSNLIB-NEGATIVE 265.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H14O3 YNVAHBUBGBLIEY-WGDLNXRISA-N YNVAHBUBGBLIEY Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320741 969 2 266.172 1 266.172 0 0.0 -1 973 3 532.223 2 266.611 0 0.0 -1 974 26 267.125 1 267.125 0 0.0 3 CCMSLIB00000855784 974.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.775091 22656.2 0.0 7475.19 7.0 1.98199 267.125 1.0 temp/specs_ms.mgf974 1.0 NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 265.143 264.136 1.0 CCC/1=C(C)/C(=O)C(C)CC12C(CCC2=O)C(O)=O InChI=1S/C15H20O4/c1-4-10-9(3)13(17)8(2)7-15(10)11(14(18)19)5-6-12(15)16/h8,11H,4-7H2,1-3H3,(H,18,19) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 265.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20O4 LFDLVXYMKUPPOT-UHFFFAOYSA-N LFDLVXYMKUPPOT Lipids and lipid-like molecules Prenol lipids Monoterpenoids Sesquiterpenoids Acorane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000855784 979 3 267.133 1 267.133 0 0.0 56 CCMSLIB00003135017 979.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.867172 2880.0 0.0 3.76994 6.0 0.00100708 267.133 1.0 temp/specs_ms.mgf979 1.0 Spectral Match to Thr-Phe from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 267.134 266.127 1.0 16875277 C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 267.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18N2O4 IQHUITKNHOKGFC-MIMYLULJSA-N IQHUITKNHOKGFC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135017 981 6 267.145 1 267.145 0 0.0 119 983 7 267.172 1 267.172 0 0.0 204 CCMSLIB00003136367 983.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.98244 6942.63 0.0 0.0 7.0 0.0 267.172 1.0 temp/specs_ms.mgf983 1.0 Spectral Match to Tributyl phosphate from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 267.172 266.165 1.0 126738 CCCCOP(=O)(OCCCC)OCCCC InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 3.0 Positive GNPS-NIST14-MATCHES 267.172 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H27O4P STCOOQWBFONSKY-UHFFFAOYSA-N STCOOQWBFONSKY Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136367 985 2 267.195 1 267.195 0 0.0 -1 991 8 268.154 1 268.154 0 0.0 -1 CCMSLIB00012438286 991.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.733333 7764.03 0.0 3445.07 7.0 0.927002 268.154 1.0 temp/specs_ms.mgf991 1.0 5-Methoxy-6-hydroxyflavone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 269.081 268.074 1.0 COc1c2c(=O)cc(-c3ccccc3)oc2ccc1O InChI=1S/C16H12O4/c1-19-16-11(17)7-8-13-15(16)12(18)9-14(20-13)10-5-3-2-4-6-10/h2-9,17H,1H3 OIOAFLUQYGYCKL-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 269.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H12O4 OIOAFLUQYGYCKL-UHFFFAOYSA-N OIOAFLUQYGYCKL Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012438286 992 3 268.19 1 268.19 0 0.0 110 993 2 268.212 1 268.212 0 0.0 -1 994 6 268.889 1 268.889 0 0.0 -1 995 17 269.111 1 269.111 0 0.0 3 999 4 270.693 1 270.693 0 0.0 26 1001 9 270.984 1 270.984 0 0.0 27 1002 6 269.211 1 269.211 0 0.0 101 1003 4 269.211 1 269.211 0 0.0 62 1004 6 270.849 1 270.849 0 0.0 9 1009 6 270.282 1 270.282 0 0.0 -1 1010 4 271.128 1 271.128 0 0.0 3 1011 4 271.085 1 271.085 0 0.0 247 1012 2 271.086 1 271.086 0 0.0 166 1014 2 271.107 1 271.107 0 0.0 -1 1015 8 271.153 1 271.153 0 0.0 -1 1018 2 271.169 1 271.169 0 0.0 -1 1024 26 271.391 1 271.391 0 0.0 27 1025 3 271.179 1 271.179 0 0.0 -1 1026 7 273.094 1 273.094 0 0.0 58 1027 2 271.19 1 271.19 0 0.0 -1 1028 2 271.226 1 271.226 0 0.0 -1 1031 8 271.916 1 271.916 0 0.0 115 1033 7 272.19 1 272.19 0 0.0 85 1035 5 272.201 1 272.201 0 0.0 -1 1038 2 272.221 1 272.221 0 0.0 -1 1039 2 272.221 1 272.221 0 0.0 76 CCMSLIB00012716859 1039.0 specs_ms.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.827278 1959.67 0.0 3.58738 7.0 0.000976562 272.221 1.0 temp/specs_ms.mgf1039 1.0 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1669) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0.0 4.0 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716859 1041 3 272.229 1 272.229 0 0.0 -1 1048 2 272.222 1 272.222 0 0.0 -1 1054 3 272.258 1 272.258 0 0.0 76 1055 3 272.258 1 272.258 0 0.0 83 1061 6 273.167 1 273.167 0 0.0 -1 1066 2 273.169 1 273.169 0 0.0 177 1067 2 273.181 1 273.181 0 0.0 -1 1071 5 273.188 1 273.188 0 0.0 -1 1072 2 273.967 1 273.967 0 0.0 -1 1075 3 273.185 1 273.185 0 0.0 -1 1076 2 273.185 1 273.185 0 0.0 -1 1080 2 273.253 1 273.253 0 0.0 -1 1082 3 274.077 1 274.077 0 0.0 -1 1083 3 274.165 1 274.165 0 0.0 -1 1085 3 274.191 1 274.191 0 0.0 -1 1092 2 274.201 1 274.201 0 0.0 62 1100 91 274.274 1 274.274 0 0.0 19 CCMSLIB00005761025 1100.0 specs_ms.mgf MASSBANK.mgf 0.929581 89688.0 0.0 0.0 8.0 0.0 274.274 1.0 temp/specs_ms.mgf1100 1.0 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1.0 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3.0 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761025 1108 2 275.106 1 275.106 0 0.0 -1 1109 4 275.11 1 275.11 0 0.0 292 1117 3 275.14 1 275.14 0 0.0 -1 1119 5 275.155 1 275.155 0 0.0 330 1124 2 275.164 1 275.164 0 0.0 -1 1125 2 275.167 1 275.167 0 0.0 78 1126 2 275.189 1 275.189 0 0.0 -1 1127 96 278.259 1 278.259 0 0.0 27 CCMSLIB00003136259 1127.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.827931 55785.9 0.0 3477.45 7.0 0.971008 278.259 1.0 temp/specs_ms.mgf1127 1.0 Spectral Match to Pinolenic acid from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 279.23 278.225 1.0 16833548 CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13- 3.0 Positive GNPS-NIST14-MATCHES 279.23 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 HXQHFNIKBKZGRP-URPRIDOGSA-N HXQHFNIKBKZGRP Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136259 1128 3 275.2 1 275.2 0 0.0 55 1129 8 275.2 1 275.2 0 0.0 -1 1134 10 275.638 1 275.638 0 0.0 -1 1135 2 275.221 1 275.221 0 0.0 -1 1136 7 276.108 1 276.108 0 0.0 69 1137 22 276.119 1 276.119 0 0.0 -1 1140 7 277.113 1 277.113 0 0.0 33 CCMSLIB00013640839 1140.0 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.748846 6972.35 0.0 3592.64 7.0 0.992004 277.113 1.0 temp/specs_ms.mgf1140 1.0 3-hydroxybutyroyl 3-methoxytyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 276.121 253.131 1.0 COc1cc(CCNC(=O)CC(C)O)ccc1O """InChI=1S/C13H19NO4/c1-9(15)7-13(17)14-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H,14,17)""" """InChI=1S/C13H19NO4/c1-9(15)7-13(17)14-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H,14,17) [M+Na]+""" 1.0 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 276.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO4 UNTLSNWMIKSWCD-UHFFFAOYSA-N UNTLSNWMIKSWCD Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640839 1141 6 551.309 2 276.154 0 0.0 122 1148 2 277.019 1 277.019 0 0.0 -1 CCMSLIB00005761867 1148.0 specs_ms.mgf MASSBANK.mgf 0.717081 1976.91 0.0 4284.47 6.0 1.19199 277.019 1.0 temp/specs_ms.mgf1148 1.0 Massbank:LU107906 Terbucarb|(2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate ESI Hybrid FT Isolated Massbank Massbank M+H 278.211 0.0 1.0 1918-11-2 CNC(=O)OC1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C 1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19) 3.0 Positive MASSBANK 278.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27NO2 PNRAZZZISDRWMV-UHFFFAOYSA-N PNRAZZZISDRWMV Benzenoids Benzene and substituted derivatives Phenyl methylcarbamates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761867 1149 3 277.103 1 277.103 0 0.0 103 1152 28 277.134 1 277.134 0 0.0 -1 1154 2 277.118 1 277.118 0 0.0 -1 1158 2 277.128 1 277.128 0 0.0 -1 CCMSLIB00000842030 1158.0 specs_ms.mgf MASSBANKEU.mgf 0.936054 1985.4 0.0 0.0 8.0 0.0 277.128 1.0 temp/specs_ms.mgf1158 1.0 MassbankEU:SM878101 Triethylcitrate|triethyl 2-hydroxypropane-1,2,3-tricarboxylate ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 277.128 0.0 1.0 77-93-0 CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC 1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 3.0 Positive MASSBANKEU 277.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H20O7 DOOTYTYQINUNNV-UHFFFAOYSA-N DOOTYTYQINUNNV Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842030 1166 4 277.168 1 277.168 0 0.0 -1 1170 42 279.098 1 279.098 0 0.0 48 CCMSLIB00003138727 1170.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.820224 36003.1 0.0 214.923 6.0 0.0599976 279.098 1.0 temp/specs_ms.mgf1170 1.0 Spectral Match to Dibutyl phthalate from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.158 0.0 1.0 84742 3.0 Positive GNPS-NIST14-MATCHES 279.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138727 1174 30 279.159 1 279.159 0 0.0 48 1177 2 277.179 1 277.179 0 0.0 -1 1181 5 277.201 1 277.201 0 0.0 192 1183 3 278.139 1 278.139 0 0.0 -1 CCMSLIB00013026007 1183.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.777061 2976.08 0.0 3653.79 6.0 1.01999 278.139 1.0 temp/specs_ms.mgf1183 1.0 Lysine-Tryptophan (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-3H2O]+ 279.159 332.185 1.0 NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1 InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1 [M+H-3H2O]+ 1.0 Positive CMMC-LIBRARY 279.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N4O3 RVKIPWVMZANZLI-ZFWWWQNUSA-N RVKIPWVMZANZLI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013026007 1184 3 278.139 1 278.139 0 0.0 162 1185 5 279.722 1 279.722 0 0.0 58 CCMSLIB00004708030 1185.0 specs_ms.mgf MONA.mgf 0.701406 4683.94 0.0 1616.86 7.0 0.453003 279.722 1.0 temp/specs_ms.mgf1185 1.0 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF016967 [M+NH4]+ 280.175 0.0 1.0 O=C(O)CCCCCCCC(=O)OCC(O)CO InChI=1S/C12H22O6/c13-8-10(14)9-18-12(17)7-5-3-1-2-4-6-11(15)16/h10,13-14H,1-9H2,(H,15,16) 3.0 positive MONA 280.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O6 BQRISQXLSXCXSC-UHFFFAOYSA-N BQRISQXLSXCXSC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708030 1187 14 279.611 1 279.611 0 0.0 -1 1189 39 279.127 1 279.127 0 0.0 3 1190 8 279.091 1 279.091 0 0.0 -1 1192 3 279.112 1 279.112 0 0.0 -1 1197 19 279.16 1 279.16 0 0.0 39 1198 3 279.133 1 279.133 0 0.0 -1 1199 6 279.152 1 279.152 0 0.0 -1 1200 40 281.049 1 281.049 0 0.0 3 1201 6 279.134 1 279.134 0 0.0 287 CCMSLIB00003139920 1201.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.924883 5759.42 0.0 3.60789 6.0 0.00100708 279.134 1.0 temp/specs_ms.mgf1201 1.0 Spectral Match to Tyr-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.133 0.0 1.0 3.0 Positive GNPS-NIST14-MATCHES 279.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139920 1204 3 279.134 1 279.134 0 0.0 -1 1206 12 280.852 1 280.852 0 0.0 67 1207 3 279.135 1 279.135 0 0.0 -1 1208 3 279.136 1 279.136 0 0.0 -1 1215 4 279.171 1 279.171 0 0.0 56 CCMSLIB00003137982 1215.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.924999 3846.23 0.0 3.49809 6.0 0.000976562 279.171 1.0 temp/specs_ms.mgf1215 1.0 Spectral Match to Leu-Phe from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 279.17 278.163 1.0 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 279.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22N2O3 KFKWRHQBZQICHA-STQMWFEESA-N KFKWRHQBZQICHA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137982 1216 77 281.991 1 281.991 0 0.0 27 CCMSLIB00006679887 1216.0 specs_ms.mgf MONA.mgf 0.7878 59614.7 0.0 4490.54 8.0 1.272 281.991 1.0 temp/specs_ms.mgf1216 1.0 PETROSELINIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037330 M+H 283.263 0.0 1.0 CCCCCCCCCCC/C=C\CCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 CNVZJPUDSLNTQU-SEYXRHQNSA-N CNVZJPUDSLNTQU Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679887 1217 5 279.202 1 279.202 0 0.0 -1 1218 2 280.806 1 280.806 0 0.0 86 1219 5 280.136 1 280.136 0 0.0 162 CCMSLIB00012728771 1219.0 specs_ms.mgf ECRFS_DB.mgf 0.992566 4996.7 0.0 3.59496 8.0 0.00100708 280.136 1.0 temp/specs_ms.mgf1219 1.0 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 280.137 279.129 1.0 71868-10-5 CC(C)(C(=O)c1ccc(SC)cc1)N1CCOCC1 LWRBVKNFOYUCNP-UHFFFAOYSA-N 1.0 Positive ECRFS_DB 280.137 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO2S LWRBVKNFOYUCNP-UHFFFAOYSA-N LWRBVKNFOYUCNP Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728771 1221 2 280.19 1 280.19 0 0.0 110 1229 18 281.096 1 281.096 0 0.0 227 1230 6 281.127 1 281.127 0 0.0 -1 1232 144 281.051 1 281.051 0 0.0 67 1242 4 281.099 1 281.099 0 0.0 -1 1251 9 281.138 1 281.138 0 0.0 3 1252 4 281.159 1 281.159 0 0.0 248 1253 5 281.153 1 281.153 0 0.0 -1 CCMSLIB00012820399 1253.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.728131 4945.03 0.0 3529.95 6.0 0.995972 281.153 1.0 temp/specs_ms.mgf1253 1.0 Z1210015022 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 282.149 281.142 1.0 O=C(CC1OCCc2ccccc21)NCc1ccccc1 InChI=1S/C18H19NO2/c20-18(19-13-14-6-2-1-3-7-14)12-17-16-9-5-4-8-15(16)10-11-21-17/h1-9,17H,10-13H2,(H,19,20) WTCFFSWDXXXHBV-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 282.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO2 WTCFFSWDXXXHBV-UHFFFAOYSA-N WTCFFSWDXXXHBV mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012820399 1261 12 282.753 1 282.753 0 0.0 27 1264 2 282.118 1 282.118 0 0.0 -1 1265 3 282.144 1 282.144 0 0.0 -1 1266 2 282.133 1 282.133 0 0.0 -1 1267 7 563.307 2 282.153 0 0.0 -1 1271 2 282.185 1 282.185 0 0.0 17 1272 2 282.191 1 282.191 0 0.0 353 1277 3 282.279 1 282.279 0 0.0 -1 CCMSLIB00005724649 1277.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.750116 2787.24 0.0 131.122 6.0 0.0370178 282.279 1.0 temp/specs_ms.mgf1277 1.0 (2R,6R)-2-methyl-6-tridecylpiperidine ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M+H 282.316 281.308 1.0 CCCCCCCCCCCCC[C@@H]1N[C@@H](C)CCC1 InChI=1S/C19H39N/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(2)20-19/h18-20H,3-17H2,1-2H3/t18-,19-/m0/s1 1.0 Positive GNPS-LIBRARY 282.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H39N AJAXYTHTWGIEHL-OALUTQOASA-N AJAXYTHTWGIEHL Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724649 1278 5 282.91 1 282.91 0 0.0 -1 1280 3 283.078 1 283.078 0 0.0 268 1281 13 283.117 1 283.117 0 0.0 3 CCMSLIB00009918499 1281.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.742271 10700.2 0.0 7035.65 9.0 1.978 283.117 1.0 temp/specs_ms.mgf1281 1.0 Seritranolides D ESI Orbitrap Isolated Ablajan Ablajan M+H 281.139 280.13 0.0 O=C1O[C@@H]2[C@]3(O)[C@@]([C@H](O)C(C=C3C)=O)(C)CC[C@@]2([H])[C@H]1C InChI=1S/C15H20O5/c1-7-6-10(16)11(17)14(3)5-4-9-8(2)13(18)20-12(9)15(7,14)19/h6,8-9,11-12,17,19H,4-5H2,1-3H3/t8-,9+,11-,12+,14+,15+/m1/s1 3.0 Positive GNPS-LIBRARY 281.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H20O5 KYFPXRBKUCYCNT-UUWOMSNDSA-N KYFPXRBKUCYCNT Lipids and lipid-like molecules Prenol lipids Diterpenoids Sesquiterpenoids Eudesmane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00009918499 1285 2 565.343 2 283.171 0 0.0 -1 1286 20 283.95 1 283.95 0 0.0 27 1287 18 283.669 1 283.669 0 0.0 20 CCMSLIB00003134614 1287.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.941098 17676.9 0.0 1744.57 7.0 0.494019 283.669 1.0 temp/specs_ms.mgf1287 1.0 Spectral Match to Hexaethylene glycol from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 283.175 282.168 1.0 2615158 C(COCCOCCOCCOCCOCCO)O InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2 3.0 Positive GNPS-NIST14-MATCHES 283.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H26O7 IIRDTKBZINWQAW-UHFFFAOYSA-N IIRDTKBZINWQAW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134614 1290 3 283.19 1 283.19 0 0.0 -1 1296 3 283.479 1 283.479 0 0.0 4 1299 6 566.195 2 283.597 0 0.0 29 1300 4 567.267 2 284.133 0 0.0 -1 1301 3 284.134 1 284.134 0 0.0 112 1302 5 284.979 1 284.979 0 0.0 -1 1303 2 284.184 1 284.184 0 0.0 -1 1312 7 284.295 1 284.295 0 0.0 19 CCMSLIB00003139498 1312.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.98029 6765.68 0.0 17.4969 11.0 0.00497437 284.295 1.0 temp/specs_ms.mgf1312 1.0 Spectral Match to Octadecanamide from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 284.3 0.0 1.0 124265 3.0 Positive GNPS-NIST14-MATCHES 284.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139498 1313 2 284.295 1 284.295 0 0.0 -1 1318 6 285.123 1 285.123 0 0.0 -1 1323 6 285.111 1 285.111 0 0.0 119 1333 3 285.206 1 285.206 0 0.0 58 1334 2 285.205 1 285.205 0 0.0 177 1336 3 286.686 1 286.686 0 0.0 -1 1337 7 286.96 1 286.96 0 0.0 -1 1338 10 285.29 1 285.29 0 0.0 129 CCMSLIB00005761539 1338.0 specs_ms.mgf MASSBANK.mgf 0.872878 9537.3 0.0 0.0 7.0 0.0 285.29 1.0 temp/specs_ms.mgf1338 1.0 Massbank:LU071403 N-[3-(Dimethylamino)propyl]dodecanamide ESI Hybrid FT Isolated Massbank Massbank M+H 285.29 0.0 1.0 3179-80-4 CCCCCCCCCCCC(=O)NCCCN(C)C 1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20) 3.0 Positive MASSBANK 285.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H36N2O TWMFGCHRALXDAR-UHFFFAOYSA-N TWMFGCHRALXDAR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761539 1342 11 573.115 2 287.057 0 0.0 99 1361 3 286.237 1 286.237 0 0.0 -1 1363 2 286.237 1 286.237 0 0.0 -1 1384 3 287.069 1 287.069 0 0.0 -1 1385 4 287.125 1 287.125 0 0.0 -1 1388 2 288.33 1 288.33 0 0.0 -1 1392 2 287.164 1 287.164 0 0.0 -1 1394 18 288.019 1 288.019 0 0.0 -1 1396 3 287.2 1 287.2 0 0.0 -1 1397 72 290.633 1 290.633 0 0.0 27 1398 6 287.983 1 287.983 0 0.0 -1 1402 2 287.233 1 287.233 0 0.0 129 1403 6 287.48 1 287.48 0 0.0 -1 1404 4 287.921 1 287.921 0 0.0 58 1405 6 287.889 1 287.889 0 0.0 -1 1410 4 288.195 1 288.195 0 0.0 -1 1411 11 288.21 1 288.21 0 0.0 -1 1429 12 288.277 1 288.277 0 0.0 19 CCMSLIB00004721177 1429.0 specs_ms.mgf MONA.mgf 0.901879 11513.1 0.0 541.46 7.0 0.156006 288.277 1.0 temp/specs_ms.mgf1429 1.0 ANISOMYCIN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027596 [M+Na]+ 288.121 0.0 1.0 COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1 InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1 3.0 positive MONA 288.121 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19NO4 YKJYKKNCCRKFSL-BFHYXJOUSA-N YKJYKKNCCRKFSL Benzenoids Phenol ethers Anisoles Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721177 1430 2 288.253 1 288.253 0 0.0 -1 1434 2 288.253 1 288.253 0 0.0 -1 1441 12 289.054 1 289.054 0 0.0 -1 1444 2 289.089 1 289.089 0 0.0 -1 1445 4 289.089 1 289.089 0 0.0 292 1450 2 289.134 1 289.134 0 0.0 -1 1452 3 289.12 1 289.12 0 0.0 28 1455 4 289.176 1 289.176 0 0.0 -1 1456 2 289.143 1 289.143 0 0.0 -1 1457 2 289.146 1 289.146 0 0.0 14 1461 8 289.188 1 289.188 0 0.0 -1 1470 7 289.322 1 289.322 0 0.0 -1 1475 2 289.248 1 289.248 0 0.0 157 1476 4 289.889 1 289.889 0 0.0 -1 1477 3 290.045 1 290.045 0 0.0 -1 1478 2 290.171 1 290.171 0 0.0 56 1479 4 290.196 1 290.196 0 0.0 58 1480 3 290.269 1 290.269 0 0.0 194 1481 28 291.143 1 291.143 0 0.0 39 1482 7 291.125 1 291.125 0 0.0 -1 1483 4 291.126 1 291.126 0 0.0 14 1485 3 291.135 1 291.135 0 0.0 -1 1489 2 581.319 2 291.159 0 0.0 122 1491 3 291.173 1 291.173 0 0.0 146 1493 9 291.251 1 291.251 0 0.0 20 1496 2 291.214 1 291.214 0 0.0 -1 1506 10 293.044 1 293.044 0 0.0 307 1508 3 292.501 1 292.501 0 0.0 -1 1510 5 291.24 1 291.24 0 0.0 -1 1515 6 292.808 1 292.808 0 0.0 -1 1516 3 582.303 2 291.651 0 0.0 287 1518 3 292.085 1 292.085 0 0.0 -1 1519 3 292.118 1 292.118 0 0.0 -1 1520 4 292.211 1 292.211 0 0.0 136 1522 2 292.227 1 292.227 0 0.0 156 1523 6 584.205 2 292.602 0 0.0 29 1524 22 293.136 1 293.136 0 0.0 3 1525 19 293.137 1 293.137 0 0.0 3 1526 8 293.106 1 293.106 0 0.0 -1 1528 4 293.135 1 293.135 0 0.0 -1 1529 3 293.135 1 293.135 0 0.0 -1 1530 2 293.179 1 293.179 0 0.0 -1 1531 6 293.147 1 293.147 0 0.0 -1 1532 4 294.918 1 294.918 0 0.0 -1 1533 2 293.15 1 293.15 0 0.0 -1 1538 3 293.153 1 293.153 0 0.0 268 1541 2 293.174 1 293.174 0 0.0 -1 1551 2 293.174 1 293.174 0 0.0 -1 1552 2 293.174 1 293.174 0 0.0 -1 1554 3 585.371 2 293.185 0 0.0 -1 1569 5 294.116 1 294.116 0 0.0 162 1571 3 294.154 1 294.154 0 0.0 33 1575 3 294.238 1 294.238 0 0.0 34 1576 4 294.227 1 294.227 0 0.0 192 1585 62 294.939 1 294.939 0 0.0 135 1599 32 295.12 1 295.12 0 0.0 3 1600 189 297.073 1 297.073 0 0.0 67 1601 4 295.664 1 295.664 0 0.0 -1 1602 12 295.178 1 295.178 0 0.0 132 1605 22 297.058 1 297.058 0 0.0 -1 1606 3 295.164 1 295.164 0 0.0 -1 1608 3 295.169 1 295.169 0 0.0 -1 1610 34 297.07 1 297.07 0 0.0 67 1611 104 296.705 1 296.705 0 0.0 27 1612 6 295.19 1 295.19 0 0.0 26 CCMSLIB00013290297 1612.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.732843 5694.47 0.0 3.41162 9.0 0.00100708 295.19 1.0 temp/specs_ms.mgf1612 1.0 VRG (known structural isomers: 5; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-2H2O]+ 295.191 330.202 1.0 CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O InChI=1S/C13H26N6O4/c1-7(2)10(14)12(23)19-8(4-3-5-17-13(15)16)11(22)18-6-9(20)21/h7-8,10H,3-6,14H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H4,15,16,17)/t8-,10-/m0/s1 InChI=1S/C13H26N6O4/c1-7(2)10(14)12(23)19-8(4-3-5-17-13(15)16)11(22)18-6-9(20)21/h7-8,10H,3-6,14H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H4,15,16,17)/t8-,10-/m0/s1 [M+H-2H2O]+ 1.0 Positive CMMC-LIBRARY 295.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H26N6O4 COYSIHFOCOMGCF-WPRPVWTQSA-N COYSIHFOCOMGCF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013290297 1613 6 295.206 1 295.206 0 0.0 26 1616 3 295.226 1 295.226 0 0.0 62 CCMSLIB00003137992 1616.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.747976 3000.0 0.0 3.30784 7.0 0.000976562 295.226 1.0 temp/specs_ms.mgf1616 1.0 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 295.227 0.0 1.0 54739309 3.0 Positive GNPS-NIST14-MATCHES 295.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137992 1618 3 296.135 1 296.135 0 0.0 -1 CCMSLIB00012341266 1618.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.966899 2997.43 0.0 0.0 6.0 0.0 296.135 1.0 temp/specs_ms.mgf1618 1.0 N6,N6-Dimethyladenosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 296.135 295.128 1.0 CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 WVGPGNPCZPYCLK-WOUKDFQISA-N 1.0 Positive MSNLIB-POSITIVE 296.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17N5O4 WVGPGNPCZPYCLK-WOUKDFQISA-N WVGPGNPCZPYCLK Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341266 1619 2 296.161 1 296.161 0 0.0 55 1620 11 297.325 1 297.325 0 0.0 -1 1621 5 591.359 2 296.179 0 0.0 20 1625 9 296.243 1 296.243 0 0.0 34 1629 72 297.093 1 297.093 0 0.0 -1 1630 28 297.089 1 297.089 0 0.0 227 1631 6 297.231 1 297.231 0 0.0 177 1632 8 297.12 1 297.12 0 0.0 -1 1634 63 297.12 1 297.12 0 0.0 67 1635 6 297.082 1 297.082 0 0.0 67 1638 3 297.082 1 297.082 0 0.0 -1 1642 11 297.082 1 297.082 0 0.0 -1 1643 4 297.082 1 297.082 0 0.0 67 1649 3 297.082 1 297.082 0 0.0 -1 1657 6 297.082 1 297.082 0 0.0 67 1674 2 297.082 1 297.082 0 0.0 67 1676 4 297.082 1 297.082 0 0.0 227 1677 3 297.1 1 297.1 0 0.0 67 1686 2 297.082 1 297.082 0 0.0 67 1729 2 297.083 1 297.083 0 0.0 -1 1744 6 297.189 1 297.189 0 0.0 -1 1747 7 297.374 1 297.374 0 0.0 27 1753 2 298.222 1 298.222 0 0.0 -1 1764 3 298.346 1 298.346 0 0.0 -1 1773 3 298.346 1 298.346 0 0.0 -1 1793 2 298.346 1 298.346 0 0.0 -1 1810 3 298.347 1 298.347 0 0.0 108 1844 2 298.347 1 298.347 0 0.0 108 1876 3 299.11 1 299.11 0 0.0 93 1880 3 299.153 1 299.153 0 0.0 -1 1887 2 299.185 1 299.185 0 0.0 7 1888 6 299.2 1 299.2 0 0.0 -1 1889 2 299.221 1 299.221 0 0.0 280 1891 5 299.2 1 299.2 0 0.0 -1 1893 8 299.2 1 299.2 0 0.0 322 1896 2 299.201 1 299.201 0 0.0 -1 1903 3 299.254 1 299.254 0 0.0 -1 CCMSLIB00012472700 1903.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.785394 2854.72 0.0 3327.17 6.0 0.998993 299.254 1.0 temp/specs_ms.mgf1903 1.0 glycine_pentadecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M+H]+ 300.253 299.246 1.0 CCCCCCCCCCCCCCC(=O)NCC(=O)O InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21) 1.0 Positive CMMC-LIBRARY 300.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO3 GFPGAMQTXLSWHM-UHFFFAOYSA-N GFPGAMQTXLSWHM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472700 1904 3 299.221 1 299.221 0 0.0 58 1910 4 598.319 2 299.659 0 0.0 56 1911 43 300.369 1 300.369 0 0.0 -1 2004 8 300.201 1 300.201 0 0.0 20 CCMSLIB00004710909 2004.0 specs_ms.mgf MONA.mgf 0.92707 7756.39 0.0 3751.45 6.0 1.12198 300.201 1.0 temp/specs_ms.mgf2004 1.0 cyclo(tyrosyl-prolyl) ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF019846 [M+K]+ 299.079 0.0 1.0 O=C1C(Cc2ccc(O)cc2)N=C(O)C2CCCN12 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) 3.0 positive MONA 299.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H16N2O3 LSGOTAXPWMCUCK-UHFFFAOYSA-N LSGOTAXPWMCUCK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004710909 2013 2 300.217 1 300.217 0 0.0 56 2061 2 301.147 1 301.147 0 0.0 68 2064 3 301.18 1 301.18 0 0.0 -1 2065 3 601.367 2 301.183 0 0.0 -1 2066 82 305.65 1 305.65 0 0.0 27 CCMSLIB00000853691 2066.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.808928 68595.9 0.0 5249.6 7.0 1.61301 305.65 1.0 temp/specs_ms.mgf2066 1.0 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 307.263 324.266 1.0 C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(O)=O InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15?,16+,19-,20+/m0/s1 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H36O3 KHCCSRVJJDOANA-ZOSGAXDSSA-N KHCCSRVJJDOANA Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853691 2068 8 301.285 1 301.285 0 0.0 129 2070 5 302.071 1 302.071 0 0.0 -1 2071 3 302.084 1 302.084 0 0.0 -1 2072 13 302.155 1 302.155 0 0.0 -1 2073 8 603.387 2 302.193 0 0.0 56 2076 2 302.196 1 302.196 0 0.0 317 2077 3 302.196 1 302.196 0 0.0 37 2078 2 302.196 1 302.196 0 0.0 -1 2083 5 302.211 1 302.211 0 0.0 -1 2102 2 302.269 1 302.269 0 0.0 -1 2103 13 302.305 1 302.305 0 0.0 19 CCMSLIB00005766726 2103.0 specs_ms.mgf MASSBANK.mgf 0.937325 12540.0 0.0 0.0 7.0 0.0 302.305 1.0 temp/specs_ms.mgf2103 1.0 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1.0 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3.0 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766726 2104 5 303.135 1 303.135 0 0.0 -1 2108 3 303.137 1 303.137 0 0.0 28 2109 6 304.118 1 304.118 0 0.0 -1 2111 2 304.165 1 304.165 0 0.0 -1 2120 3 304.212 1 304.212 0 0.0 -1 2122 3 304.235 1 304.235 0 0.0 -1 2129 14 304.297 1 304.297 0 0.0 156 2130 3 304.284 1 304.284 0 0.0 194 2132 3 304.284 1 304.284 0 0.0 194 2133 96 304.299 1 304.299 0 0.0 272 CCMSLIB00004696703 2133.0 specs_ms.mgf MONA.mgf 0.915885 95124.1 0.0 3906.18 6.0 1.18402 304.299 1.0 temp/specs_ms.mgf2133 1.0 DAH-3-Keto-4-en ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005640 [M+K]+ 303.115 0.0 1.0 O=C(/C=C/CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+ 3.0 positive MONA 303.115 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H20O UDNMYDZHPMNIEQ-RIYZIHGNSA-N UDNMYDZHPMNIEQ Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696703 2136 12 304.299 1 304.299 0 0.0 272 CCMSLIB00004715780 2136.0 specs_ms.mgf MONA.mgf 0.923617 11458.7 0.0 2625.35 6.0 0.800995 304.299 1.0 temp/specs_ms.mgf2136 1.0 methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF024717 [M+Na]+ 305.1 0.0 1.0 COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O InChI=1S/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3 3.0 positive MONA 305.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H18O6 YCKKAXDZPAQYOF-UHFFFAOYSA-N YCKKAXDZPAQYOF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004715780 2164 2 304.3 1 304.3 0 0.0 272 CCMSLIB00004710365 2164.0 specs_ms.mgf MONA.mgf 0.737115 1962.29 0.0 3531.93 6.0 1.07098 304.3 1.0 temp/specs_ms.mgf2164 1.0 9-stearolic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF019302 [M+Na]+ 303.229 0.0 1.0 CCCCCCCCC#CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) 3.0 positive MONA 303.229 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H20 RGTIBVZDHOMOKC-UHFFFAOYSA-N RGTIBVZDHOMOKC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty acyls Hydrocarbons Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004710365 2177 4 608.385 2 304.692 0 0.0 20 2179 5 305.081 1 305.081 0 0.0 -1 2180 38 305.155 1 305.155 0 0.0 3 2192 5 305.174 1 305.174 0 0.0 -1 2194 3 305.174 1 305.174 0 0.0 -1 2195 24 306.562 1 306.562 0 0.0 20 2198 2 305.247 1 305.247 0 0.0 -1 2199 3 306.163 1 306.163 0 0.0 21 2200 2 306.29 1 306.29 0 0.0 152 2201 3 613.159 2 307.079 0 0.0 29 CCMSLIB00003136629 2201.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.941886 2912.5 0.0 0.0 11.0 306.076 307.083 2.0 temp/specs_ms.mgf2201 1.0 Spectral Match to Glutathione, oxidized from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+2H 307.083 612.152 1.0 27025418 C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 307.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H32N6O12S2 YPZRWBKMTBYPTK-BJDJZHNGSA-N YPZRWBKMTBYPTK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136629 2202 3 307.097 1 307.097 0 0.0 210 2203 2 307.112 1 307.112 0 0.0 -1 2204 3 307.114 1 307.114 0 0.0 -1 2205 38 307.139 1 307.139 0 0.0 3 2206 9 308.901 1 308.901 0 0.0 -1 2207 3 307.13 1 307.13 0 0.0 -1 2213 3 307.132 1 307.132 0 0.0 10 2214 35 309.812 1 309.812 0 0.0 27 2215 3 307.177 1 307.177 0 0.0 -1 2216 3 307.166 1 307.166 0 0.0 348 2217 4 307.168 1 307.168 0 0.0 -1 2222 16 307.48 1 307.48 0 0.0 258 2224 16 307.221 1 307.221 0 0.0 217 2226 3 307.189 1 307.189 0 0.0 -1 2229 2 307.189 1 307.189 0 0.0 -1 2239 3 307.19 1 307.19 0 0.0 68 2244 2 308.113 1 308.113 0 0.0 -1 2247 2 308.258 1 308.258 0 0.0 -1 2248 3 308.259 1 308.259 0 0.0 -1 2253 3 616.309 2 308.654 0 0.0 -1 2254 13 309.123 1 309.123 0 0.0 -1 2255 37 309.203 1 309.203 0 0.0 -1 2257 3 309.135 1 309.135 0 0.0 -1 2263 3 309.169 1 309.169 0 0.0 -1 2264 5 309.173 1 309.173 0 0.0 -1 2280 2 309.205 1 309.205 0 0.0 86 2283 2 309.206 1 309.206 0 0.0 26 2284 2 309.208 1 309.208 0 0.0 -1 2285 4 618.339 2 309.669 0 0.0 -1 2286 3 618.361 2 309.68 0 0.0 -1 2287 2 310.111 1 310.111 0 0.0 -1 2290 2 311.031 1 311.031 0 0.0 -1 2291 2 311.05 1 311.05 0 0.0 -1 2293 24 311.118 1 311.118 0 0.0 3 2304 8 311.126 1 311.126 0 0.0 -1 2329 2 311.148 1 311.148 0 0.0 -1 2334 4 311.164 1 311.164 0 0.0 -1 2336 31 313.363 1 313.363 0 0.0 27 2337 2 311.185 1 311.185 0 0.0 86 2338 5 311.185 1 311.185 0 0.0 26 CCMSLIB00012267786 2338.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.719009 4835.67 0.0 0.0 7.0 0.0 311.185 1.0 temp/specs_ms.mgf2338 1.0 pranolium LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+Na]+ 311.185 288.196 1.0 CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12 """InChI=1S/C18H26NO2/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,20H,12-13H2,1-4H3/q+1""" VOPWPUXOWBDNBN-UHFFFAOYSA-N 1.0 Positive PRIVATE-LIB 311.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold VOPWPUXOWBDNBN-UHFFFAOYSA-N VOPWPUXOWBDNBN mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267786 2344 5 311.777 1 311.777 0 0.0 -1 2351 2 311.257 1 311.257 0 0.0 -1 2354 11 312.137 1 312.137 0 0.0 353 2361 2 312.166 1 312.166 0 0.0 -1 2362 2 312.196 1 312.196 0 0.0 -1 2367 2 312.23 1 312.23 0 0.0 204 2368 5 312.326 1 312.326 0 0.0 19 2369 2 313.082 1 313.082 0 0.0 -1 2370 4 313.121 1 313.121 0 0.0 -1 2451 2 313.179 1 313.179 0 0.0 -1 2452 15 313.179 1 313.179 0 0.0 132 2454 2 313.18 1 313.18 0 0.0 -1 2456 6 313.179 1 313.179 0 0.0 322 2460 4 313.18 1 313.18 0 0.0 -1 2466 2 313.18 1 313.18 0 0.0 280 2467 2 313.192 1 313.192 0 0.0 -1 2470 2 313.2 1 313.2 0 0.0 58 CCMSLIB00000567278 2470.0 specs_ms.mgf MONA.mgf 0.705422 1974.89 0.0 3846.19 6.0 1.20001 313.2 1.0 temp/specs_ms.mgf2470 1.0 MoNA:2452421 Blasticidin S LC-ESI-IT LC-ESI-IT isolated MoNA MoNA [M+H]+ 312.0 0.0 1.0 CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) 3.0 MONA 312.0 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H26N8O5 CXNPLSGKWMLZPZ-UHFFFAOYSA-N CXNPLSGKWMLZPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567278 2474 3 626.215 2 313.607 0 0.0 29 2479 5 314.193 1 314.193 0 0.0 20 2486 19 316.384 1 316.384 0 0.0 56 2487 3 314.211 1 314.211 0 0.0 296 2521 3 315.084 1 315.084 0 0.0 -1 2522 3 315.097 1 315.097 0 0.0 158 2524 15 315.133 1 315.133 0 0.0 91 CCMSLIB00012390271 2524.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.739229 14397.1 0.0 3346.24 8.0 1.05099 315.133 1.0 temp/specs_ms.mgf2524 1.0 Row203833 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 314.082 313.075 1.0 CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 InChI=1S/C13H11N7OS/c1-2-20-11(9-4-3-5-21-9)18-19-13(20)22-12-16-7-8(6-14)10(15)17-12/h3-5,7H,2H2,1H3,(H2,15,16,17) GQVQMJUREKNIGI-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 314.082 UPDATE-SINGLE-ANNOTATED-GOLD Gold GQVQMJUREKNIGI-UHFFFAOYSA-N GQVQMJUREKNIGI Organosulfur compounds Thioethers Aryl thioethers mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012390271 2526 6 315.128 1 315.128 0 0.0 -1 2528 5 315.134 1 315.134 0 0.0 -1 2529 3 315.135 1 315.135 0 0.0 91 2535 6 315.19 1 315.19 0 0.0 216 CCMSLIB00004699027 2535.0 specs_ms.mgf MONA.mgf 0.912498 5442.74 0.0 15.8787 10.0 0.00500488 315.19 1.0 temp/specs_ms.mgf2535 1.0 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF007964 [M+H]+ 315.195 0.0 1.0 CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23) 3.0 positive MONA 315.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O3 MSWJSDLNPCSSNW-UHFFFAOYSA-N MSWJSDLNPCSSNW Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Podocarpane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004699027 2537 2 629.373 2 315.186 0 0.0 144 2540 49 316.457 1 316.457 0 0.0 -1 2541 5 315.195 1 315.195 0 0.0 -1 2542 6 315.195 1 315.195 0 0.0 -1 2547 2 315.195 1 315.195 0 0.0 -1 2548 8 315.195 1 315.195 0 0.0 -1 2557 2 315.21 1 315.21 0 0.0 -1 2560 5 315.253 1 315.253 0 0.0 177 CCMSLIB00006124114 2560.0 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.866861 4882.55 0.0 0.0 11.0 0.0 315.253 1.0 temp/specs_ms.mgf2560 1.0 VS1150000 - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 315.253 0.0 1.0 CCCCOC(=O)CCCCCCCCC(=O)OCCCC InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 315.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O4 PYGXAGIECVVIOZ-UHFFFAOYSA-N PYGXAGIECVVIOZ Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124114 2561 2 315.264 1 315.264 0 0.0 129 CCMSLIB00012438264 2561.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.910933 2000.0 0.0 457.008 6.0 0.144012 315.264 1.0 temp/specs_ms.mgf2561 1.0 11,12-DIMETHOXYDIHYDROKAWAIN ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 315.12 292.131 1.0 COC1=CC(=O)OC(CCc2cc(OC)c(OC)cc2)C1 InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3 HEURTYMJWQPWNN-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 315.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20O5 HEURTYMJWQPWNN-UHFFFAOYSA-N HEURTYMJWQPWNN Styrylpyrones Kavalactones and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012438264 2563 2 316.14 1 316.14 0 0.0 -1 2568 2 316.248 1 316.248 0 0.0 -1 2573 11 316.384 1 316.384 0 0.0 -1 CCMSLIB00005720023 2573.0 specs_ms.mgf LDB_POSITIVE.mgf 0.705734 9136.12 0.0 5907.06 10.0 1.88 316.384 1.0 temp/specs_ms.mgf2573 1.0 Roccellic acid LC-ESI Orbitrap Isolated Jean-Luc WOLFENDER Pierre-Marie ALLARD Damien OLIVIER [M+NH4] 318.264 300.23 1.0 O=C(O)C(CCCCCCCCCCCC)C(C)C(=O)O """InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)""" 3.0 Positive LDB_POSITIVE 318.264 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H32O4 CADNMISJDLVPCK-UHFFFAOYSA-N CADNMISJDLVPCK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720023 2577 2 317.05 1 317.05 0 0.0 -1 2581 4 317.141 1 317.141 0 0.0 -1 CCMSLIB00004699372 2581.0 specs_ms.mgf MONA.mgf 0.729747 3566.5 0.0 2890.33 6.0 0.914001 317.141 1.0 temp/specs_ms.mgf2581 1.0 (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF008309 [M+H]+ 316.227 0.0 1.0 CCCCCCC/C=C/C=C/C(O)=NCCc1ccc(O)cc1 InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23)/b9-8+,11-10+ 3.0 positive MONA 316.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H29NO2 VVRNYAJXAUQHEN-BNFZFUHLSA-N VVRNYAJXAUQHEN Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Aromatic polyketides Catechols with side chains Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004699372 2582 8 317.15 1 317.15 0 0.0 91 2584 2 317.158 1 317.158 0 0.0 -1 2590 5 317.174 1 317.174 0 0.0 -1 2591 4 317.174 1 317.174 0 0.0 -1 2593 2 317.195 1 317.195 0 0.0 7 2595 77 320.039 1 320.039 0 0.0 27 CCMSLIB00004719673 2595.0 specs_ms.mgf MONA.mgf 0.770754 67063.0 0.0 3744.85 7.0 1.203 320.039 1.0 temp/specs_ms.mgf2595 1.0 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001912 [M+H]+ 321.242 0.0 1.0 InChI=1S/C20H32O3/c113(1018(22)23)6819(4)14(2)7920(5)15(3)1116(21)1217(19)20/h11,1314,17H,610,12H2,15H3,(H,22,23) 3.0 positive MONA 321.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719673 2596 2 317.211 1 317.211 0 0.0 -1 2599 2 317.211 1 317.211 0 0.0 -1 2602 4 318.273 1 318.273 0 0.0 346 2604 4 318.166 1 318.166 0 0.0 56 2605 3 318.181 1 318.181 0 0.0 44 CCMSLIB00003140055 2605.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.948264 2905.22 0.0 0.0 6.0 0.0 318.181 1.0 temp/specs_ms.mgf2605 1.0 Spectral Match to Leu-Trp from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 318.181 317.174 1.0 5156229 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 318.181 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H23N3O3 BQVUABVGYYSDCJ-ZFWWWQNUSA-N BQVUABVGYYSDCJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140055 2606 5 635.385 2 318.192 0 0.0 20 2609 7 318.269 1 318.269 0 0.0 -1 2611 2 318.264 1 318.264 0 0.0 -1 2612 4 319.104 1 319.104 0 0.0 156 2614 4 318.3 1 318.3 0 0.0 -1 CCMSLIB00004716392 2614.0 specs_ms.mgf MONA.mgf 0.798212 3804.13 0.0 3543.75 7.0 1.12399 318.3 1.0 temp/specs_ms.mgf2614 1.0 Sodium Tetradecyl Sulfate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025329 [M+H]+ 317.176 0.0 1.0 CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 3.0 positive MONA 317.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UPUIQOIQVMNQAP-UHFFFAOYSA-M UPUIQOIQVMNQAP Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004716392 2615 2 318.3 1 318.3 0 0.0 194 2622 4 319.129 1 319.129 0 0.0 -1 2625 3 319.136 1 319.136 0 0.0 292 2626 23 319.157 1 319.157 0 0.0 3 CCMSLIB00000851899 2626.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.748435 18372.1 0.0 6134.76 9.0 1.94601 319.157 1.0 temp/specs_ms.mgf2626 1.0 NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 317.211 334.214 1.0 CC\1C2CCC3C(C)(C)CCC(O)C3(C)C2CC4(O)OC(=O)/C=C14 InChI=1S/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 317.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30O4 PUFYSEQCTZERQM-UHFFFAOYSA-N PUFYSEQCTZERQM Diterpenoids Cassane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000851899 2627 6 319.181 1 319.181 0 0.0 -1 2629 5 319.157 1 319.157 0 0.0 78 2631 27 321.178 1 321.178 0 0.0 20 2633 3 319.19 1 319.19 0 0.0 -1 2635 2 319.2 1 319.2 0 0.0 -1 2636 77 320.707 1 320.707 0 0.0 27 2648 2 319.27 1 319.27 0 0.0 -1 2653 5 320.16 1 320.16 0 0.0 56 2654 3 320.179 1 320.179 0 0.0 21 2656 4 639.361 2 320.18 0 0.0 -1 2673 2 321.112 1 321.112 0 0.0 210 2675 54 321.15 1 321.15 0 0.0 3 2680 5 321.148 1 321.148 0 0.0 -1 2681 5 321.148 1 321.148 0 0.0 10 2682 5 321.156 1 321.156 0 0.0 6 2683 3 321.165 1 321.165 0 0.0 69 2688 3 321.182 1 321.182 0 0.0 44 2699 8 321.242 1 321.242 0 0.0 -1 2701 3 322.128 1 322.128 0 0.0 -1 2702 4 643.369 2 322.184 0 0.0 -1 2706 2 322.186 1 322.186 0 0.0 33 2710 3 643.389 2 322.194 0 0.0 -1 2712 3 643.413 2 322.206 0 0.0 -1 2722 2 322.31 1 322.31 0 0.0 -1 2724 2 645.131 2 323.065 0 0.0 29 2725 2 323.106 1 323.106 0 0.0 -1 2726 39 323.138 1 323.138 0 0.0 3 2727 5 323.122 1 323.122 0 0.0 -1 2733 2 323.143 1 323.143 0 0.0 77 2735 7 323.154 1 323.154 0 0.0 -1 2736 2 323.17 1 323.17 0 0.0 -1 2754 2 324.109 1 324.109 0 0.0 -1 2755 3 324.137 1 324.137 0 0.0 -1 2765 2 324.274 1 324.274 0 0.0 -1 2766 2 324.274 1 324.274 0 0.0 20 2769 9 325.024 1 325.024 0 0.0 -1 2770 6 326.359 1 326.359 0 0.0 -1 2771 3 325.092 1 325.092 0 0.0 -1 2772 2 325.087 1 325.087 0 0.0 -1 2773 29 325.122 1 325.122 0 0.0 3 2775 3 325.126 1 325.126 0 0.0 268 2777 3 325.14 1 325.14 0 0.0 55 2786 4 325.231 1 325.231 0 0.0 -1 2792 29 327.28 1 327.28 0 0.0 27 2795 4 325.206 1 325.206 0 0.0 -1 2797 3 325.235 1 325.235 0 0.0 -1 2811 4 326.123 1 326.123 0 0.0 281 2812 7 326.202 1 326.202 0 0.0 9 2816 2 326.269 1 326.269 0 0.0 -1 2820 11 326.941 1 326.941 0 0.0 20 CCMSLIB00013093302 2820.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.826335 10601.7 0.0 794.555 7.0 0.259979 326.941 1.0 temp/specs_ms.mgf2820 1.0 Lysine-Tyrosine (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 327.201 309.169 1.0 NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1 InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1 [M+NH4]+ 1.0 Positive CMMC-LIBRARY 327.201 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O4 MYTOTTSMVMWVJN-STQMWFEESA-N MYTOTTSMVMWVJN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013093302 2821 13 327.892 1 327.892 0 0.0 204 CCMSLIB00000842061 2821.0 specs_ms.mgf MASSBANKEU.mgf 0.910466 12919.0 0.0 2703.31 6.0 0.884003 327.892 1.0 temp/specs_ms.mgf2821 1.0 MassbankEU:SM881002 Tris(1-chloro-2-propyl)phosphate|Tris(1-chloropropan-2-yl) phosphate ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 327.008 0.0 1.0 98112-32-4 CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl 1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 3.0 Positive MASSBANKEU 327.008 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H18Cl3O4P KVMPUXDNESXNOH-UHFFFAOYSA-N KVMPUXDNESXNOH Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842061 2822 126 327.038 1 327.038 0 0.0 67 2823 2 327.078 1 327.078 0 0.0 -1 CCMSLIB00005763436 2823.0 specs_ms.mgf MASSBANK.mgf 0.856735 1951.97 0.0 0.0 9.0 0.0 327.078 1.0 temp/specs_ms.mgf2823 1.0 Massbank:LU049103 Triphenyl phosphate ESI Hybrid FT Isolated Massbank Massbank M+H 327.078 0.0 1.0 115-86-6 O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H 3.0 Positive MASSBANK 327.078 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H15O4P XZZNDPSIHUTMOC-UHFFFAOYSA-N XZZNDPSIHUTMOC Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763436 2824 7 327.125 1 327.125 0 0.0 214 2826 7 328.297 1 328.297 0 0.0 -1 2827 2 327.175 1 327.175 0 0.0 -1 2832 3 327.214 1 327.214 0 0.0 -1 2833 2 327.235 1 327.235 0 0.0 -1 2836 8 328.476 1 328.476 0 0.0 68 2841 2 327.25 1 327.25 0 0.0 -1 2851 13 328.222 1 328.222 0 0.0 -1 2852 6 655.275 2 328.137 0 0.0 -1 2853 2 328.16 1 328.16 0 0.0 112 2854 4 328.191 1 328.191 0 0.0 -1 2855 2 328.191 1 328.191 0 0.0 37 2856 3 328.211 1 328.211 0 0.0 347 2859 3 328.215 1 328.215 0 0.0 -1 2866 2 328.248 1 328.248 0 0.0 72 2875 11 329.113 1 329.113 0 0.0 98 2876 3 329.217 1 329.217 0 0.0 -1 2877 3 329.174 1 329.174 0 0.0 -1 2880 2 657.367 2 329.183 0 0.0 -1 2886 6 329.316 1 329.316 0 0.0 129 2888 8 330.187 1 330.187 0 0.0 -1 2890 4 330.186 1 330.186 0 0.0 -1 2891 6 330.206 1 330.206 0 0.0 -1 2895 23 333.045 1 333.045 0 0.0 78 2896 3 330.227 1 330.227 0 0.0 317 2906 8 330.333 1 330.333 0 0.0 19 CCMSLIB00012766668 2906.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.856937 7403.42 0.0 466.481 7.0 0.154022 330.333 1.0 temp/specs_ms.mgf2906 1.0 Z1517722710 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+Na]+ 330.179 307.19 1.0 COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 InChI=1S/C16H25N3O3/c1-16(2,10-21-3)15(20)19-8-4-5-12(9-19)13-17-14(22-18-13)11-6-7-11/h11-12H,4-10H2,1-3H3 MPZBFDVMBBZVTD-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 330.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H25N3O3 MPZBFDVMBBZVTD-UHFFFAOYSA-N MPZBFDVMBBZVTD Organoheterocyclic compounds Piperidines N-acylpiperidines Pseudoalkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012766668 2920 2 331.14 1 331.14 0 0.0 98 CCMSLIB00012837997 2920.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.757132 1929.23 0.0 6012.27 6.0 1.979 331.14 1.0 temp/specs_ms.mgf2920 1.0 Z2086245656 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 329.161 328.154 1.0 COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 InChI=1S/C17H20N4O3/c1-24-14-6-2-4-12(8-14)5-3-7-21-16(22)15(20-17(21)23)9-13-10-18-11-19-13/h2,4,6,8,10-11,15H,3,5,7,9H2,1H3,(H,18,19)(H,20,23)/t15-/m0/s1 MQOHEWPTLQSYNF-HNNXBMFYSA-N 1.0 Positive MSNLIB-POSITIVE 329.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N4O3 MQOHEWPTLQSYNF-HNNXBMFYSA-N MQOHEWPTLQSYNF Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012837997 2921 4 331.18 1 331.18 0 0.0 307 2922 4 331.194 1 331.194 0 0.0 -1 2924 6 331.157 1 331.157 0 0.0 68 2926 12 331.19 1 331.19 0 0.0 -1 2930 2 331.19 1 331.19 0 0.0 -1 2932 3 331.19 1 331.19 0 0.0 -1 2933 3 331.19 1 331.19 0 0.0 -1 2936 7 331.19 1 331.19 0 0.0 55 2941 2 331.19 1 331.19 0 0.0 -1 2943 40 333.587 1 333.587 0 0.0 27 CCMSLIB00003135619 2943.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.768428 33119.4 0.0 3936.49 6.0 1.30801 333.587 1.0 temp/specs_ms.mgf2943 1.0 Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+NH4 332.279 314.246 1.0 25597335 CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO InChI=1S/C18H34O4/c1-15(2)13-17(5,21-11-9-19)7-8-18(6,14-16(3)4)22-12-10-20/h15-16,19-20H,9-14H2,1-6H3 3.0 Positive GNPS-NIST14-MATCHES 332.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze JIMHRFRMUJZRFD-UHFFFAOYSA-N JIMHRFRMUJZRFD Organic oxygen compounds Organooxygen compounds Carbonyl compounds mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135619 2947 2 331.19 1 331.19 0 0.0 -1 2954 2 331.19 1 331.19 0 0.0 -1 2955 3 331.19 1 331.19 0 0.0 216 2960 2 332.127 1 332.127 0 0.0 -1 2961 2 332.135 1 332.135 0 0.0 -1 2962 13 332.191 1 332.191 0 0.0 56 2963 2 332.185 1 332.185 0 0.0 -1 2966 11 332.225 1 332.225 0 0.0 296 2968 3 332.243 1 332.243 0 0.0 254 CCMSLIB00012765420 2968.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.765395 2741.15 0.0 3000.82 6.0 0.994019 332.243 1.0 temp/specs_ms.mgf2968 1.0 AKOS031636039 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 331.249 330.242 1.0 Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1 InChI=1S/C19H30N4O/c1-14-10-11-18(15(2)21-14)22-19(24)20-13-17-9-6-12-23(17)16-7-4-3-5-8-16/h10-11,16-17H,3-9,12-13H2,1-2H3,(H2,20,22,24) BMQPHYUJGIWIPU-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 331.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H30N4O BMQPHYUJGIWIPU-UHFFFAOYSA-N BMQPHYUJGIWIPU Lysine alkaloids Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012765420 2980 8 332.331 1 332.331 0 0.0 156 2983 3 333.054 1 333.054 0 0.0 -1 2985 4 333.155 1 333.155 0 0.0 -1 2986 36 333.161 1 333.161 0 0.0 3 2987 3 333.135 1 333.135 0 0.0 -1 2988 4 333.145 1 333.145 0 0.0 -1 2990 2 333.145 1 333.145 0 0.0 348 2993 2 333.167 1 333.167 0 0.0 -1 3000 4 333.205 1 333.205 0 0.0 159 3001 2 333.849 1 333.849 0 0.0 -1 3004 8 333.206 1 333.206 0 0.0 -1 3009 4 333.205 1 333.205 0 0.0 -1 3012 3 333.205 1 333.205 0 0.0 -1 3013 15 334.93 1 334.93 0 0.0 87 3019 9 334.918 1 334.918 0 0.0 257 3023 32 335.316 1 335.316 0 0.0 20 3024 2 334.086 1 334.086 0 0.0 -1 3025 7 334.733 1 334.733 0 0.0 -1 3032 9 334.238 1 334.238 0 0.0 79 3033 3 334.238 1 334.238 0 0.0 -1 3036 9 334.298 1 334.298 0 0.0 211 3038 33 335.149 1 335.149 0 0.0 3 3041 3 335.161 1 335.161 0 0.0 348 3045 3 335.162 1 335.162 0 0.0 -1 3063 31 336.234 1 336.234 0 0.0 27 CCMSLIB00013748114 3063.0 specs_ms.mgf LEAFBOT.mgf 0.781172 25096.1 0.0 333.211 6.0 0.112 336.234 1.0 temp/specs_ms.mgf3063 1.0 Protopine ESI Orbitrap Commercial Kellogg Ashley Shay M-H2O+H 336.122 353.126 1.0 130-86-9 4970.0 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 GPTFURBXHJWNHR-UHFFFAOYSA-N 1.0 Positive LEAFBOT 336.122 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H19NO5 GPTFURBXHJWNHR-UHFFFAOYSA-N GPTFURBXHJWNHR Tyrosine alkaloids Isoquinoline alkaloids|Protopine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013748114 3064 2 335.219 1 335.219 0 0.0 -1 3071 2 335.22 1 335.22 0 0.0 -1 3090 5 669.437 2 335.218 0 0.0 20 3091 2 335.241 1 335.241 0 0.0 -1 3092 6 336.15 1 336.15 0 0.0 -1 3093 2 336.156 1 336.156 0 0.0 56 3094 3 336.17 1 336.17 0 0.0 -1 3095 3 336.192 1 336.192 0 0.0 44 3099 2 336.216 1 336.216 0 0.0 -1 3100 5 336.217 1 336.217 0 0.0 -1 3105 2 336.274 1 336.274 0 0.0 -1 3112 2 337.087 1 337.087 0 0.0 10 3113 31 337.138 1 337.138 0 0.0 3 3117 5 337.155 1 337.155 0 0.0 -1 3120 3 337.139 1 337.139 0 0.0 -1 3122 4 337.603 1 337.603 0 0.0 -1 3130 3 337.176 1 337.176 0 0.0 44 3143 4 337.234 1 337.234 0 0.0 -1 3159 6 337.236 1 337.236 0 0.0 257 3163 7 337.237 1 337.237 0 0.0 -1 3169 5 674.393 2 337.696 0 0.0 250 3170 3 338.117 1 338.117 0 0.0 385 3173 3 338.196 1 338.196 0 0.0 55 3181 22 338.41 1 338.41 0 0.0 27 CCMSLIB00003136708 3181.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.94098 18280.5 0.0 200.96 8.0 0.0679932 338.41 1.0 temp/specs_ms.mgf3181 1.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 338.342 0.0 1.0 112845 3.0 Positive GNPS-NIST14-MATCHES 338.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136708 3182 35 339.134 1 339.134 0 0.0 3 3185 3 339.138 1 339.138 0 0.0 44 3190 3 339.158 1 339.158 0 0.0 -1 3206 7 682.377 2 341.688 0 0.0 11 3208 3 679.275 2 340.137 0 0.0 -1 3209 5 679.411 2 340.205 0 0.0 20 3217 2 340.259 1 340.259 0 0.0 191 3218 3 340.269 1 340.269 0 0.0 225 3227 3 680.337 2 340.668 0 0.0 -1 3228 193 341.039 1 341.039 0 0.0 67 3229 15 341.138 1 341.138 0 0.0 214 3230 2 341.102 1 341.102 0 0.0 -1 3232 3 341.12 1 341.12 0 0.0 93 3234 7 341.153 1 341.153 0 0.0 77 3236 14 343.976 1 343.976 0 0.0 -1 CCMSLIB00013194943 3236.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.792979 12715.1 0.0 732.025 6.0 0.251984 343.976 1.0 temp/specs_ms.mgf3236 1.0 KKS (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 344.228 361.233 1.0 NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)O InChI=1S/C15H31N5O5/c16-7-3-1-5-10(18)13(22)19-11(6-2-4-8-17)14(23)20-12(9-21)15(24)25/h10-12,21H,1-9,16-18H2,(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1 InChI=1S/C15H31N5O5/c16-7-3-1-5-10(18)13(22)19-11(6-2-4-8-17)14(23)20-12(9-21)15(24)25/h10-12,21H,1-9,16-18H2,(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1 [M+H-H2O]+ 1.0 Positive CMMC-LIBRARY 344.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H31N5O5 YDDDRTIPNTWGIG-SRVKXCTJSA-N YDDDRTIPNTWGIG Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013194943 3239 4 341.259 1 341.259 0 0.0 -1 3242 2 341.232 1 341.232 0 0.0 -1 3247 21 342.145 1 342.145 0 0.0 27 3248 3 341.266 1 341.266 0 0.0 -1 3249 6 682.305 2 341.652 0 0.0 -1 3251 3 342.117 1 342.117 0 0.0 -1 3256 6 342.154 1 342.154 0 0.0 -1 3258 2 342.171 1 342.171 0 0.0 347 3262 16 343.151 1 343.151 0 0.0 99 3264 2 342.227 1 342.227 0 0.0 68 3276 3 343.13 1 343.13 0 0.0 -1 3286 4 343.197 1 343.197 0 0.0 74 3296 5 343.295 1 343.295 0 0.0 129 CCMSLIB00005726428 3296.0 specs_ms.mgf MASSBANK.mgf 0.822172 5000.0 0.0 2.84467 6.0 0.000976562 343.295 1.0 temp/specs_ms.mgf3296 1.0 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1.0 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3.0 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726428 3297 3 344.112 1 344.112 0 0.0 -1 3298 6 344.133 1 344.133 0 0.0 45 3302 3 344.243 1 344.243 0 0.0 254 3316 2 345.154 1 345.154 0 0.0 33 3318 8 345.169 1 345.169 0 0.0 -1 3319 22 347.135 1 347.135 0 0.0 3 3320 2 345.185 1 345.185 0 0.0 -1 3321 2 345.189 1 345.189 0 0.0 -1 3322 2 345.205 1 345.205 0 0.0 216 3323 5 345.206 1 345.206 0 0.0 -1 3327 6 345.797 1 345.797 0 0.0 56 3328 2 345.217 1 345.217 0 0.0 -1 3329 2 345.227 1 345.227 0 0.0 7 CCMSLIB00013641087 3329.0 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.733281 2000.0 0.0 2873.86 7.0 0.994995 345.227 1.0 temp/specs_ms.mgf3329 1.0 3-hydroxylauroyl glutamic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 346.222 345.215 1.0 CCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C17H31NO6/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14(17(23)24)10-11-16(21)22/h13-14,19H,2-12H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t13?,14-/m0/s1""" """InChI=1S/C17H31NO6/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14(17(23)24)10-11-16(21)22/h13-14,19H,2-12H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t13?,14-/m0/s1 [M+H]+""" 1.0 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 346.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H31NO6 CGFBTYTYBBJIQY-KZUDCZAMSA-N CGFBTYTYBBJIQY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641087 3333 2 345.249 1 345.249 0 0.0 -1 3334 3 346.122 1 346.122 0 0.0 56 3336 3 346.194 1 346.194 0 0.0 44 3337 3 346.197 1 346.197 0 0.0 56 3338 3 346.201 1 346.201 0 0.0 -1 3340 6 346.227 1 346.227 0 0.0 -1 3341 3 346.201 1 346.201 0 0.0 79 3343 3 346.201 1 346.201 0 0.0 -1 3347 3 346.202 1 346.202 0 0.0 -1 3351 2 346.258 1 346.258 0 0.0 346 3353 2 346.259 1 346.259 0 0.0 72 3359 5 346.295 1 346.295 0 0.0 -1 3366 3 346.55 1 346.55 0 0.0 327 3367 2 346.331 1 346.331 0 0.0 194 3368 3 347.107 1 347.107 0 0.0 376 3369 6 347.124 1 347.124 0 0.0 -1 3370 2 347.142 1 347.142 0 0.0 -1 3371 2 348.154 1 348.154 0 0.0 -1 3372 38 349.057 1 349.057 0 0.0 3 3379 6 347.185 1 347.185 0 0.0 87 3380 2 347.184 1 347.184 0 0.0 -1 3385 2 347.184 1 347.184 0 0.0 -1 3388 2 347.185 1 347.185 0 0.0 -1 3393 8 347.188 1 347.188 0 0.0 78 3394 3 347.192 1 347.192 0 0.0 -1 3398 32 349.365 1 349.365 0 0.0 20 3401 4 348.093 1 348.093 0 0.0 -1 3402 8 348.143 1 348.143 0 0.0 -1 3405 6 348.217 1 348.217 0 0.0 -1 3406 3 348.254 1 348.254 0 0.0 282 3408 7 348.217 1 348.217 0 0.0 296 3411 2 348.217 1 348.217 0 0.0 -1 3418 10 348.274 1 348.274 0 0.0 -1 3433 3 348.311 1 348.311 0 0.0 -1 3437 4 348.723 1 348.723 0 0.0 -1 3438 6 698.731 2 349.865 0 0.0 56 3439 5 696.437 2 348.718 0 0.0 20 3441 4 349.124 1 349.124 0 0.0 -1 3444 3 349.164 1 349.164 0 0.0 -1 3445 2 349.144 1 349.144 0 0.0 -1 3446 2 349.151 1 349.151 0 0.0 94 3451 2 349.183 1 349.183 0 0.0 249 3452 3 349.176 1 349.176 0 0.0 348 3454 3 349.497 1 349.497 0 0.0 -1 3480 2 349.201 1 349.201 0 0.0 -1 3481 5 349.253 1 349.253 0 0.0 34 3485 4 350.153 1 350.153 0 0.0 21 3486 2 350.16 1 350.16 0 0.0 138 3491 16 350.232 1 350.232 0 0.0 211 3492 2 350.232 1 350.232 0 0.0 159 3493 2 350.232 1 350.232 0 0.0 -1 3514 6 351.102 1 351.102 0 0.0 -1 3515 39 351.136 1 351.136 0 0.0 3 3517 40 353.09 1 353.09 0 0.0 3 3519 2 351.157 1 351.157 0 0.0 -1 3520 2 351.157 1 351.157 0 0.0 -1 3521 6 351.166 1 351.166 0 0.0 6 3527 4 351.18 1 351.18 0 0.0 -1 3529 2 351.195 1 351.195 0 0.0 -1 3537 2 351.215 1 351.215 0 0.0 -1 3538 3 351.216 1 351.216 0 0.0 -1 3541 14 351.698 1 351.698 0 0.0 20 CCMSLIB00013641558 3541.0 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.806608 13791.5 0.0 1555.74 7.0 0.548004 351.698 1.0 temp/specs_ms.mgf3541 1.0 3-hydroxytridecanoyl valine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 352.246 329.257 1.0 CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C """InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1""" """InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1 [M+Na]+""" 1.0 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.246 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H35NO4 HITNCEUGEXVKBJ-LWKPJOBUSA-N HITNCEUGEXVKBJ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641558 3542 3 703.205 2 352.102 0 0.0 29 3543 5 352.165 1 352.165 0 0.0 -1 3545 2 352.168 1 352.168 0 0.0 22 3548 5 352.967 1 352.967 0 0.0 217 3551 2 352.305 1 352.305 0 0.0 -1 3556 6 352.371 1 352.371 0 0.0 27 CCMSLIB00004693378 3556.0 specs_ms.mgf MONA.mgf 0.870037 5182.02 0.0 3182.92 8.0 1.11801 352.371 1.0 temp/specs_ms.mgf3556 1.0 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002315 [M+H]+ 351.253 0.0 1.0 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m1/s1 3.0 positive MONA 351.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H34O4 AIULWNKTYPZYAN-GOSISDBHSA-N AIULWNKTYPZYAN Benzenoids Phenols Methoxyphenols Aromatic polyketides Catechols with side chains Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693378 3568 2 353.177 1 353.177 0 0.0 -1 3577 6 354.079 1 354.079 0 0.0 13 3578 4 707.353 2 354.176 0 0.0 -1 3579 3 354.21 1 354.21 0 0.0 281 3585 4 354.275 1 354.275 0 0.0 -1 3593 5 354.285 1 354.285 0 0.0 34 3598 6 354.539 1 354.539 0 0.0 -1 3599 130 355.069 1 355.069 0 0.0 67 CCMSLIB00004701469 3599.0 specs_ms.mgf MONA.mgf 0.745939 129498.0 0.0 5344.85 6.0 1.90799 355.069 1.0 temp/specs_ms.mgf3599 1.0 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010406 [M+Na]+ 356.977 0.0 1.0 O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23) 3.0 positive MONA 356.977 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H7ClO7 JGHTWRZCNLXYPF-UHFFFAOYSA-N JGHTWRZCNLXYPF Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004701469 3601 2 355.117 1 355.117 0 0.0 -1 3603 12 355.134 1 355.134 0 0.0 214 3604 3 355.133 1 355.133 0 0.0 -1 3605 3 355.134 1 355.134 0 0.0 44 3607 6 355.154 1 355.154 0 0.0 384 CCMSLIB00005722953 3607.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.911966 5840.16 0.0 2.83561 6.0 0.00100708 355.154 1.0 temp/specs_ms.mgf3607 1.0 NCGC00180304-03!(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 355.155 354.147 1.0 COC1=C(C(=O)\\C=C\\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ 3.0 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 355.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H22O5 ORXQGKIUCDPEAJ-YRNVUSSQSA-N ORXQGKIUCDPEAJ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005722953 3632 2 356.127 1 356.127 0 0.0 127 3633 6 356.154 1 356.154 0 0.0 -1 3653 3 356.279 1 356.279 0 0.0 154 3670 2 357.203 1 357.203 0 0.0 -1 3677 3 357.213 1 357.213 0 0.0 99 3679 5 713.463 2 357.231 0 0.0 20 3687 13 358.152 1 358.152 0 0.0 45 3689 8 358.212 1 358.212 0 0.0 20 3690 2 358.223 1 358.223 0 0.0 -1 3691 2 358.227 1 358.227 0 0.0 -1 3692 2 358.237 1 358.237 0 0.0 -1 3693 2 358.25 1 358.25 0 0.0 -1 3707 3 358.27 1 358.27 0 0.0 56 3726 5 358.368 1 358.368 0 0.0 19 3746 2 360.076 1 360.076 0 0.0 156 3783 2 359.028 1 359.028 0 0.0 -1 3784 4 359.028 1 359.028 0 0.0 67 3792 2 359.86 1 359.86 0 0.0 -1 3814 2 359.099 1 359.099 0 0.0 -1 3817 10 359.164 1 359.164 0 0.0 77 3830 3 359.228 1 359.228 0 0.0 56 3833 4 718.419 2 359.709 0 0.0 250 3835 6 360.129 1 360.129 0 0.0 45 3837 6 360.154 1 360.154 0 0.0 -1 3838 3 360.155 1 360.155 0 0.0 -1 3840 16 360.747 1 360.747 0 0.0 56 3841 2 360.192 1 360.192 0 0.0 44 CCMSLIB00012717540 3841.0 specs_ms.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.808344 1986.64 0.0 2672.34 6.0 0.959991 360.192 1.0 temp/specs_ms.mgf3841 1.0 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0.0 4.0 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012717540 3842 2 360.238 1 360.238 0 0.0 -1 3845 2 360.253 1 360.253 0 0.0 -1 3851 22 360.827 1 360.827 0 0.0 27 CCMSLIB00010013031 3851.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.839411 16604.0 0.0 1135.0 7.0 0.410004 360.827 1.0 temp/specs_ms.mgf3851 1.0 yanuthone X2 LC-ESI qTof Crude Thomas Ostenfled Larsen Xinhui Wang M+H 361.237 0.0 1.0 3.0 Positive GNPS-LIBRARY 361.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013031 3859 3 361.082 1 361.082 0 0.0 98 3862 12 361.139 1 361.139 0 0.0 91 CCMSLIB00012448916 3862.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.715078 11644.7 0.0 171.598 7.0 0.0619812 361.139 1.0 temp/specs_ms.mgf3862 1.0 NCGC00385714-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 361.201 360.194 1.0 CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1 InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9+ AYCHHMYWQIVWMV-HTEJKWGNSA-N 1.0 Positive MSNLIB-POSITIVE 361.201 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H28O5 AYCHHMYWQIVWMV-HTEJKWGNSA-N AYCHHMYWQIVWMV Organic oxygen compounds Organooxygen compounds Carbonyl compounds Chromanes Azaphilones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448916 3863 9 361.189 1 361.189 0 0.0 -1 3864 15 361.166 1 361.166 0 0.0 3 3867 3 361.197 1 361.197 0 0.0 190 3871 2 361.22 1 361.22 0 0.0 -1 3879 46 730.447 2 365.723 0 0.0 20 CCMSLIB00013146388 3879.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.750899 44911.3 0.0 1368.02 9.0 364.219 365.727 2.0 temp/specs_ms.mgf3879 1.0 LRN (known structural isomers: 15; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-2H2O]+ 366.228 401.239 1.0 CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O InChI=1S/C16H31N7O5/c1-8(2)6-9(17)13(25)22-10(4-3-5-21-16(19)20)14(26)23-11(15(27)28)7-12(18)24/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1 InChI=1S/C16H31N7O5/c1-8(2)6-9(17)13(25)22-10(4-3-5-21-16(19)20)14(26)23-11(15(27)28)7-12(18)24/h8-11H,3-7,17H2,1-2H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1 [M+H-2H2O]+ 1.0 Positive CMMC-LIBRARY 366.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31N7O5 HBJZFCIVFIBNSV-DCAQKATOSA-N HBJZFCIVFIBNSV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013146388 3880 6 362.157 1 362.157 0 0.0 -1 3881 4 362.271 1 362.271 0 0.0 156 3889 2 362.305 1 362.305 0 0.0 -1 3896 27 363.171 1 363.171 0 0.0 3 3897 15 363.147 1 363.147 0 0.0 3 3901 3 363.159 1 363.159 0 0.0 28 3902 4 363.164 1 363.164 0 0.0 33 3928 4 363.183 1 363.183 0 0.0 -1 3929 4 726.193 2 363.596 0 0.0 -1 3941 6 726.243 2 363.621 0 0.0 29 3943 3 364.169 1 364.169 0 0.0 21 3946 3 364.197 1 364.197 0 0.0 -1 3947 3 364.211 1 364.211 0 0.0 -1 3950 2 364.269 1 364.269 0 0.0 34 3958 3 728.467 2 364.733 0 0.0 335 3959 29 365.154 1 365.154 0 0.0 3 3960 6 365.129 1 365.129 0 0.0 -1 3961 6 365.127 1 365.127 0 0.0 -1 3967 4 366.071 1 366.071 0 0.0 27 3973 3 365.207 1 365.207 0 0.0 -1 3976 5 365.277 1 365.277 0 0.0 256 3979 3 366.206 1 366.206 0 0.0 -1 3980 3 366.206 1 366.206 0 0.0 10 3982 3 366.227 1 366.227 0 0.0 282 3984 2 366.283 1 366.283 0 0.0 104 3987 24 367.16 1 367.16 0 0.0 34 CCMSLIB00003135681 3987.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.856252 22695.0 0.0 296.809 7.0 0.109009 367.16 1.0 temp/specs_ms.mgf3987 1.0 Spectral Match to Hexapropylene glycol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 367.269 0.0 1.0 74388924 3.0 Positive GNPS-NIST14-MATCHES 367.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135681 3991 4 366.3 1 366.3 0 0.0 -1 4004 29 367.137 1 367.137 0 0.0 3 4006 4 367.136 1 367.136 0 0.0 -1 4008 3 367.136 1 367.136 0 0.0 93 4011 4 367.174 1 367.174 0 0.0 -1 4014 3 733.387 2 367.193 0 0.0 -1 4020 4 367.284 1 367.284 0 0.0 27 CCMSLIB00005719756 4020.0 specs_ms.mgf LDB_POSITIVE.mgf 0.711256 3786.76 0.0 5362.05 6.0 1.98001 367.284 1.0 temp/specs_ms.mgf4020 1.0 Dihydromuronic acid LC-ESI Orbitrap Isolated Jean-Luc WOLFENDER Pierre-Marie ALLARD Damien OLIVIER [M+H] 369.264 368.256 1.0 CC(=O)CCCCCCCCCCCCC[C@@H]1C(C(C)C(=O)O1)C(=O)O """InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17?,18-,19?/m1/s1""" 3.0 Positive LDB_POSITIVE 369.264 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H36O5 SPGPUDJMXMJNCU-JLAWEPINSA-N SPGPUDJMXMJNCU Organoheterocyclic compounds Lactones Gamma butyrolactones Fatty acyls Paraconic acids and derivatives Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005719756 4021 3 367.332 1 367.332 0 0.0 -1 4040 2 368.315 1 368.315 0 0.0 -1 4042 3 368.316 1 368.316 0 0.0 -1 4043 3 369.116 1 369.116 0 0.0 -1 4047 4 369.153 1 369.153 0 0.0 -1 4049 4 369.22 1 369.22 0 0.0 58 4056 2 369.297 1 369.297 0 0.0 -1 4057 7 372.231 1 372.231 0 0.0 254 4060 3 369.311 1 369.311 0 0.0 -1 4061 3 370.112 1 370.112 0 0.0 -1 4065 6 370.163 1 370.163 0 0.0 45 4072 6 370.207 1 370.207 0 0.0 45 4084 2 370.295 1 370.295 0 0.0 154 4087 13 371.103 1 371.103 0 0.0 20 CCMSLIB00013184821 4087.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.803092 12450.8 0.0 336.72 6.0 0.125 371.103 1.0 temp/specs_ms.mgf4087 1.0 LRH (known structural isomers: 23; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-3H2O]+ 371.228 424.255 1.0 CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O InChI=1S/C18H32N8O4/c1-10(2)6-12(19)15(27)25-13(4-3-5-23-18(20)21)16(28)26-14(17(29)30)7-11-8-22-9-24-11/h8-10,12-14H,3-7,19H2,1-2H3,(H,22,24)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,23)/t12-,13-,14-/m0/s1 InChI=1S/C18H32N8O4/c1-10(2)6-12(19)15(27)25-13(4-3-5-23-18(20)21)16(28)26-14(17(29)30)7-11-8-22-9-24-11/h8-10,12-14H,3-7,19H2,1-2H3,(H,22,24)(H,25,27)(H,26,28)(H,29,30)(H4,20,21,23)/t12-,13-,14-/m0/s1 [M+H-3H2O]+ 1.0 Positive CMMC-LIBRARY 371.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32N8O4 FJUKMPUELVROGK-IHRRRGAJSA-N FJUKMPUELVROGK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013184821 4088 138 371.101 1 371.101 0 0.0 67 CCMSLIB00011427902 4088.0 specs_ms.mgf LEAFBOT.mgf 0.886654 136740.0 0.0 2.71377 8.0 0.00100708 371.101 1.0 temp/specs_ms.mgf4088 1.0 CAMPTOTHECIN ESI Orbitrap Commercial Cech Vicky Anderson M+Na 371.1 348.111 1.0 2114454 CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O """InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3""" 1.0 Positive LEAFBOT 371.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H16N2O4 VSJKWCGYPAHWDS-UHFFFAOYSA-N VSJKWCGYPAHWDS Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011427902 4105 7 371.242 1 371.242 0 0.0 -1 4107 5 371.197 1 371.197 0 0.0 -1 4109 2 371.225 1 371.225 0 0.0 14 4110 5 371.233 1 371.233 0 0.0 37 4116 4 742.965 2 371.982 0 0.0 -1 CCMSLIB00012474559 4116.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.879213 3882.2 0.0 2041.86 7.0 371.737 371.986 2.0 temp/specs_ms.mgf4116 1.0 21345_1 LC-ESI Orbitrap Lysate 1 1 M+H 371.228 0.0 1.0 3.0 Positive GNPS-LIBRARY 371.228 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012474559 4123 5 371.326 1 371.326 0 0.0 129 CCMSLIB00012438692 4123.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.889417 4990.63 0.0 679.066 7.0 0.251984 371.326 1.0 temp/specs_ms.mgf4123 1.0 SCHEMBL847278 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 371.074 348.085 1.0 COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC InChI=1S/C17H16O8/c1-8-4-11(19)14(17(22)24-3)12(5-8)25-15-10(16(20)21)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21) AVVJEAPNVWBPQC-UHFFFAOYSA-N 1.0 Positive MSNLIB-POSITIVE 371.074 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H16O8 AVVJEAPNVWBPQC-UHFFFAOYSA-N AVVJEAPNVWBPQC Benzenoids Benzene and substituted derivatives Diphenylethers Diphenyl ethers (DPEs) Fungal DPEs Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012438692 4125 6 372.722 1 372.722 0 0.0 204 4137 6 372.165 1 372.165 0 0.0 -1 4139 2 372.186 1 372.186 0 0.0 112 4152 3 373.164 1 373.164 0 0.0 384 4155 5 373.219 1 373.219 0 0.0 -1 4163 20 373.817 1 373.817 0 0.0 56 4167 6 374.171 1 374.171 0 0.0 -1 4170 2 374.14 1 374.14 0 0.0 190 4171 10 374.145 1 374.145 0 0.0 45 4173 3 374.229 1 374.229 0 0.0 56 4174 2 374.232 1 374.232 0 0.0 -1 4179 2 374.253 1 374.253 0 0.0 58 4180 2 374.269 1 374.269 0 0.0 -1 4188 16 376.507 1 376.507 0 0.0 56 4189 6 375.13 1 375.13 0 0.0 98 4190 3 375.155 1 375.155 0 0.0 -1 4192 16 375.179 1 375.179 0 0.0 87 4194 2 375.18 1 375.18 0 0.0 -1 4196 27 377.087 1 377.087 0 0.0 3 4217 3 376.305 1 376.305 0 0.0 327 4224 2 377.142 1 377.142 0 0.0 292 4225 2 377.175 1 377.175 0 0.0 -1 4228 3 377.161 1 377.161 0 0.0 78 4241 3 377.208 1 377.208 0 0.0 -1 4246 2 378.299 1 378.299 0 0.0 -1 4247 28 379.726 1 379.726 0 0.0 20 CCMSLIB00013640918 4247.0 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.842444 26666.0 0.0 1448.93 7.0 0.550995 379.726 1.0 temp/specs_ms.mgf4247 1.0 3-hydroxyheptadecanoyl alanine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 380.277 357.288 1.0 CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O """InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17(2)20(24)25/h17-18,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1""" """InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)16-19(23)21-17(2)20(24)25/h17-18,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,18?/m0/s1 [M+Na]+""" 1.0 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 380.277 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H39NO4 XKJCRSNEFAJDDK-ZENAZSQFSA-N XKJCRSNEFAJDDK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640918 4248 3 755.259 2 378.129 0 0.0 29 4250 3 378.203 1 378.203 0 0.0 56 4255 2 378.264 1 378.264 0 0.0 -1 4272 2 379.137 1 379.137 0 0.0 94 4273 29 379.156 1 379.156 0 0.0 3 4278 2 379.15 1 379.15 0 0.0 -1 4282 2 379.175 1 379.175 0 0.0 -1 4283 4 379.174 1 379.174 0 0.0 -1 4285 7 757.487 2 379.243 0 0.0 20 CCMSLIB00013185164 4285.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.73672 6378.07 0.0 5288.23 9.0 380.235 379.247 2.0 temp/specs_ms.mgf4285 1.0 VNK (known structural isomers: 5; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 377.252 359.217 1.0 CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C15H29N5O5/c1-8(2)12(18)14(23)20-10(7-11(17)21)13(22)19-9(15(24)25)5-3-4-6-16/h8-10,12H,3-7,16,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)(H,24,25)/t9-,10-,12-/m0/s1 InChI=1S/C15H29N5O5/c1-8(2)12(18)14(23)20-10(7-11(17)21)13(22)19-9(15(24)25)5-3-4-6-16/h8-10,12H,3-7,16,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)(H,24,25)/t9-,10-,12-/m0/s1 [M+NH4]+ 1.0 Positive CMMC-LIBRARY 377.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29N5O5 OGNMURQZFMHFFD-NHCYSSNCSA-N OGNMURQZFMHFFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013185164 4303 2 380.168 1 380.168 0 0.0 -1 4304 3 380.181 1 380.181 0 0.0 -1 CCMSLIB00004708202 4304.0 specs_ms.mgf MONA.mgf 0.708893 2912.48 0.0 2676.97 6.0 1.01501 380.181 1.0 temp/specs_ms.mgf4304 1.0 (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017139 [M-H]- 379.166 0.0 1.0 OC(/C=C\c1ccc(O)cc1)=NCCCCN=C(O)/C=C/c1ccc(O)cc1 InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7-,14-8+ 3.0 negative MONA 379.166 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O4 PYVBFDCHJDMSMM-MFUUIURDSA-N PYVBFDCHJDMSMM Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708202 4306 3 380.191 1 380.191 0 0.0 33 4314 3 380.3 1 380.3 0 0.0 104 4325 16 760.227 2 380.613 0 0.0 29 4327 2 381.051 1 381.051 0 0.0 -1 4331 36 381.146 1 381.146 0 0.0 3 4345 2 381.248 1 381.248 0 0.0 258 4351 5 762.445 2 381.722 0 0.0 250 4353 3 382.179 1 382.179 0 0.0 22 4354 2 382.195 1 382.195 0 0.0 -1 4356 3 763.435 2 382.217 0 0.0 -1 4361 2 382.223 1 382.223 0 0.0 -1 4364 11 383.871 1 383.871 0 0.0 34 4376 8 383.572 1 383.572 0 0.0 20 4377 3 764.331 2 382.665 0 0.0 -1 4379 12 383.133 1 383.133 0 0.0 -1 4382 7 383.162 1 383.162 0 0.0 -1 4386 2 383.206 1 383.206 0 0.0 58 4398 3 383.598 1 383.598 0 0.0 154 CCMSLIB00003136102 4398.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.840038 2879.94 0.0 832.293 11.0 0.319 383.598 1.0 temp/specs_ms.mgf4398 1.0 Spectral Match to p-tert-Octylphenol tetraglycol ether from NIST14 ESI QqQ Isolated Data from Wiemann Data deposited by pwiemann M+H 383.279 0.0 1.0 2315631 3.0 Positive GNPS-NIST14-MATCHES 383.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136102 4405 3 384.129 1 384.129 0 0.0 -1 4407 6 384.195 1 384.195 0 0.0 45 4412 3 384.197 1 384.197 0 0.0 44 4417 18 385.007 1 385.007 0 0.0 20 4419 2 384.274 1 384.274 0 0.0 -1 4430 16 385.336 1 385.336 0 0.0 27 4433 8 385.206 1 385.206 0 0.0 37 4434 6 385.147 1 385.147 0 0.0 93 4435 3 385.204 1 385.204 0 0.0 -1 4436 3 385.207 1 385.207 0 0.0 -1 4437 3 385.219 1 385.219 0 0.0 -1 4447 3 386.051 1 386.051 0 0.0 13 4448 15 386.168 1 386.168 0 0.0 45 4450 2 387.117 1 387.117 0 0.0 -1 4453 2 386.181 1 386.181 0 0.0 -1 4468 6 387.232 1 387.232 0 0.0 58 4470 4 775.987 2 388.493 0 0.0 56 4474 7 388.153 1 388.153 0 0.0 45 4475 5 388.254 1 388.254 0 0.0 20 CCMSLIB00013331242 4475.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.963554 4992.34 0.0 2.59386 6.0 0.00100708 388.254 1.0 temp/specs_ms.mgf4475 1.0 LKQ (known structural isomers: 7; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H]+ 388.255 387.248 1.0 CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H33N5O5/c1-10(2)9-11(19)15(24)21-12(5-3-4-8-18)16(25)22-13(17(26)27)6-7-14(20)23/h10-13H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-/m0/s1 InChI=1S/C17H33N5O5/c1-10(2)9-11(19)15(24)21-12(5-3-4-8-18)16(25)22-13(17(26)27)6-7-14(20)23/h10-13H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-/m0/s1 [M+H]+ 1.0 Positive CMMC-LIBRARY 388.255 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N5O5 ZGUMORRUBUCXEH-AVGNSLFASA-N ZGUMORRUBUCXEH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013331242 4481 5 776.223 2 388.611 0 0.0 29 4484 3 389.117 1 389.117 0 0.0 376 4485 3 389.146 1 389.146 0 0.0 -1 4488 13 389.194 1 389.194 0 0.0 -1 4490 2 389.193 1 389.193 0 0.0 -1 4495 2 389.224 1 389.224 0 0.0 -1 4500 3 389.232 1 389.232 0 0.0 383 4506 3 389.269 1 389.269 0 0.0 54 4510 2 390.279 1 390.279 0 0.0 -1 4513 6 390.341 1 390.341 0 0.0 27 4514 9 391.17 1 391.17 0 0.0 3 4515 4 391.161 1 391.161 0 0.0 -1 4518 8 391.174 1 391.174 0 0.0 -1 4521 2 391.175 1 391.175 0 0.0 -1 4522 3 391.186 1 391.186 0 0.0 55 4528 2 392.417 1 392.417 0 0.0 -1 4529 3 391.223 1 391.223 0 0.0 -1 4533 39 785.137 2 393.068 0 0.0 -1 4538 7 392.243 1 392.243 0 0.0 56 4540 2 392.279 1 392.279 0 0.0 -1 4543 6 393.929 1 393.929 0 0.0 -1 4546 22 395.942 1 395.942 0 0.0 20 CCMSLIB00013297298 4546.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.793899 21077.6 0.0 4268.73 7.0 1.68298 395.942 1.0 temp/specs_ms.mgf4546 1.0 HKK (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 394.259 411.259 1.0 NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O InChI=1S/C18H33N7O4/c19-7-3-1-5-14(17(27)25-15(18(28)29)6-2-4-8-20)24-16(26)13(21)9-12-10-22-11-23-12/h10-11,13-15H,1-9,19-21H2,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-/m0/s1 InChI=1S/C18H33N7O4/c19-7-3-1-5-14(17(27)25-15(18(28)29)6-2-4-8-20)24-16(26)13(21)9-12-10-22-11-23-12/h10-11,13-15H,1-9,19-21H2,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-/m0/s1 [M+H-H2O]+ 1.0 Positive CMMC-LIBRARY 394.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H33N7O4 UMBKDWGQESDCTO-KKUMJFAQSA-N UMBKDWGQESDCTO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013297298 4547 5 784.489 2 392.744 0 0.0 20 4548 18 393.151 1 393.151 0 0.0 3 4549 7 393.159 1 393.159 0 0.0 198 4551 4 393.124 1 393.124 0 0.0 119 4553 2 393.154 1 393.154 0 0.0 -1 4563 2 394.129 1 394.129 0 0.0 -1 4586 2 393.209 1 393.209 0 0.0 -1 4591 2 785.521 2 393.26 0 0.0 -1 4592 2 785.521 2 393.26 0 0.0 -1 4595 4 393.308 1 393.308 0 0.0 256 4596 2 786.447 2 393.723 0 0.0 -1 4598 3 394.179 1 394.179 0 0.0 385 4599 5 394.232 1 394.232 0 0.0 248 4600 3 394.237 1 394.237 0 0.0 -1 4601 6 394.258 1 394.258 0 0.0 38 4614 35 394.352 1 394.352 0 0.0 20 4616 45 394.352 1 394.352 0 0.0 20 4618 5 394.352 1 394.352 0 0.0 -1 4619 12 394.352 1 394.352 0 0.0 20 4632 2 394.352 1 394.352 0 0.0 -1 4639 4 394.352 1 394.352 0 0.0 -1 4644 2 394.353 1 394.353 0 0.0 -1 4657 3 788.463 2 394.731 0 0.0 -1 4658 3 395.131 1 395.131 0 0.0 -1 4660 12 395.134 1 395.134 0 0.0 -1 4661 13 395.159 1 395.159 0 0.0 3 4663 2 395.137 1 395.137 0 0.0 -1 4667 4 395.17 1 395.17 0 0.0 -1 4674 2 395.643 1 395.643 0 0.0 -1 4675 2 396.163 1 396.163 0 0.0 -1 4680 3 396.194 1 396.194 0 0.0 -1 4687 12 397.651 1 397.651 0 0.0 258 4698 3 397.116 1 397.116 0 0.0 -1 4701 2 397.148 1 397.148 0 0.0 -1 4702 9 397.164 1 397.164 0 0.0 -1 4704 12 397.167 1 397.167 0 0.0 -1 4707 4 397.222 1 397.222 0 0.0 58 4708 3 397.244 1 397.244 0 0.0 9 4709 2 397.276 1 397.276 0 0.0 -1 4710 4 397.379 1 397.379 0 0.0 -1 4711 6 398.085 1 398.085 0 0.0 13 4712 2 398.146 1 398.146 0 0.0 -1 4713 5 398.174 1 398.174 0 0.0 45 4717 2 398.163 1 398.163 0 0.0 -1 4723 2 398.289 1 398.289 0 0.0 -1 4730 5 399.21 1 399.21 0 0.0 93 4732 81 399.346 1 399.346 0 0.0 92 CCMSLIB00012429415 4732.0 specs_ms.mgf MSNLIB-NEGATIVE.mgf 0.775235 80435.9 0.0 4484.61 6.0 1.79898 399.346 1.0 temp/specs_ms.mgf4732 1.0 NCGC00385728-01 ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 401.145 402.153 1.0 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(28-17-15(24)12(21)10(20)8-26-17)18(27-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 ONUWJUACWORIMJ-NWQIESHVSA-N 1.0 Negative MSNLIB-NEGATIVE 401.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26O10 ONUWJUACWORIMJ-NWQIESHVSA-N ONUWJUACWORIMJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012429415 4733 5 399.25 1 399.25 0 0.0 -1 CCMSLIB00005760641 4733.0 specs_ms.mgf MASSBANK.mgf 0.937047 4862.94 0.0 2.52242 10.0 0.00100708 399.25 1.0 temp/specs_ms.mgf4733 1.0 Massbank:LU061002 Tris(2-butoxyethyl) phosphate ESI Hybrid FT Isolated Massbank Massbank M+H 399.251 0.0 1.0 78-51-3 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3.0 Positive MASSBANK 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760641 4734 4 399.256 1 399.256 0 0.0 24 4735 2 399.255 1 399.255 0 0.0 329 4739 2 400.124 1 400.124 0 0.0 -1 4740 15 400.177 1 400.177 0 0.0 45 4753 4 400.306 1 400.306 0 0.0 154 CCMSLIB00012248163 4753.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.872146 3879.18 0.0 0.0 6.0 0.0 400.306 1.0 temp/specs_ms.mgf4753 1.0 misoprostol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 400.306 382.272 1.0 CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC """InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1""" OJLOPKGSLYJEMD-URPKTTJQSA-N 1.0 Positive PRIVATE-LIB 400.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H38O5 OJLOPKGSLYJEMD-UHFFFAOYSA-N OJLOPKGSLYJEMD Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Isoprostanes|Prostaglandins Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012248163 4754 2 400.306 1 400.306 0 0.0 -1 4755 6 401.114 1 401.114 0 0.0 28 4759 4 401.217 1 401.217 0 0.0 58 CCMSLIB00000213255 4759.0 specs_ms.mgf MASSBANK.mgf 0.725491 3889.19 0.0 4297.9 9.0 1.71701 401.217 1.0 temp/specs_ms.mgf4759 1.0 Massbank:FFF00099 24-Ethylcoprostanol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 399.5 0.0 1.0 4736-91-8 C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C 1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 3.0 Positive MASSBANK 399.5 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H52O LGJMUZUPVCAVPU-UHFFFAOYSA-N LGJMUZUPVCAVPU Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Cholestane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000213255 4760 11 401.218 1 401.218 0 0.0 56 4762 34 404.11 1 404.11 0 0.0 20 4764 2 401.272 1 401.272 0 0.0 -1 4765 3 401.276 1 401.276 0 0.0 56 4767 14 402.15 1 402.15 0 0.0 45 4771 3 402.235 1 402.235 0 0.0 74 4779 7 804.421 2 402.71 0 0.0 -1 4780 2 1206.65 3 402.882 0 0.0 -1 4781 2 403.383 1 403.383 0 0.0 -1 4788 2 403.204 1 403.204 0 0.0 203 CCMSLIB00005727734 4788.0 specs_ms.mgf MASSBANK.mgf 0.877757 1977.54 0.0 7.49314 6.0 0.00302124 403.204 1.0 temp/specs_ms.mgf4788 1.0 Massbank:AC000717 Aurantiamide|N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide ESI Hybrid FT Isolated Massbank Massbank M+H 403.201 0.0 1.0 58115-31-4 C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 3.0 Positive MASSBANK 403.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H26N2O3 KSVKECXWDNCRTM-GOTSBHOMSA-N KSVKECXWDNCRTM Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005727734 4790 2 404.232 1 404.232 0 0.0 -1 4791 3 403.218 1 403.218 0 0.0 56 4793 5 403.232 1 403.232 0 0.0 -1 CCMSLIB00005760659 4793.0 specs_ms.mgf MASSBANK.mgf 0.896902 4822.08 0.0 2.49751 6.0 0.00100708 403.232 1.0 temp/specs_ms.mgf4793 1.0 Massbank:LU052302 Acetyl tributyl citrate|tributyl 2-acetyloxypropane-1,2,3-tricarboxylate ESI Hybrid FT Isolated Massbank Massbank M+H 403.233 0.0 1.0 77-90-7 CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC 1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 3.0 Positive MASSBANK 403.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O8 QZCLKYGREBVARF-UHFFFAOYSA-N QZCLKYGREBVARF Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760659 4795 3 403.255 1 403.255 0 0.0 56 4796 3 403.255 1 403.255 0 0.0 56 4799 2 404.221 1 404.221 0 0.0 77 4801 6 405.177 1 405.177 0 0.0 58 4803 2 404.301 1 404.301 0 0.0 -1 4805 7 405.14 1 405.14 0 0.0 98 4808 2 405.154 1 405.154 0 0.0 -1 4809 4 405.18 1 405.18 0 0.0 -1 4810 3 405.187 1 405.187 0 0.0 -1 4812 2 405.19 1 405.19 0 0.0 -1 4815 7 406.994 1 406.994 0 0.0 198 4816 2 405.19 1 405.19 0 0.0 -1 4818 3 406.641 1 406.641 0 0.0 -1 4819 2 405.19 1 405.19 0 0.0 -1 4823 2 405.19 1 405.19 0 0.0 -1 4830 3 406.543 1 406.543 0 0.0 -1 4832 2 405.239 1 405.239 0 0.0 138 4837 4 405.263 1 405.263 0 0.0 54 CCMSLIB00013225174 4837.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.878967 3899.14 0.0 2.485 7.0 0.00100708 405.263 1.0 temp/specs_ms.mgf4837 1.0 GRR (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 405.264 387.234 1.0 N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1 InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1 [M+NH4]+ 1.0 Positive CMMC-LIBRARY 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H29N9O4 UPOJUWHGMDJUQZ-IUCAKERBSA-N UPOJUWHGMDJUQZ Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013225174 4838 18 408.023 1 408.023 0 0.0 56 4845 3 406.353 1 406.353 0 0.0 207 4846 35 411.053 1 411.053 0 0.0 20 CCMSLIB00013290051 4846.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.753423 34454.2 0.0 1947.6 8.0 0.799011 411.053 1.0 temp/specs_ms.mgf4846 1.0 WIK (known structural isomers: 17; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-2H2O]+ 410.254 445.269 1.0 CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C23H35N5O4/c1-3-14(2)20(22(30)27-19(23(31)32)10-6-7-11-24)28-21(29)17(25)12-15-13-26-18-9-5-4-8-16(15)18/h4-5,8-9,13-14,17,19-20,26H,3,6-7,10-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t14-,17-,19-,20-/m0/s1 InChI=1S/C23H35N5O4/c1-3-14(2)20(22(30)27-19(23(31)32)10-6-7-11-24)28-21(29)17(25)12-15-13-26-18-9-5-4-8-16(15)18/h4-5,8-9,13-14,17,19-20,26H,3,6-7,10-12,24-25H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t14-,17-,19-,20-/m0/s1 [M+H-2H2O]+ 1.0 Positive CMMC-LIBRARY 410.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H35N5O4 ILDJYIDXESUBOE-HSCHXYMDSA-N ILDJYIDXESUBOE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013290051 4847 2 406.389 1 406.389 0 0.0 -1 4852 3 407.169 1 407.169 0 0.0 -1 4855 2 407.17 1 407.17 0 0.0 -1 4865 2 407.189 1 407.189 0 0.0 292 4872 2 407.952 1 407.952 0 0.0 -1 4873 2 407.228 1 407.228 0 0.0 -1 4877 2 407.279 1 407.279 0 0.0 54 4878 4 407.3 1 407.3 0 0.0 34 4880 2 408.192 1 408.192 0 0.0 -1 4881 3 408.217 1 408.217 0 0.0 28 4882 4 408.223 1 408.223 0 0.0 33 4895 6 409.124 1 409.124 0 0.0 -1 4896 2 409.149 1 409.149 0 0.0 -1 4898 5 409.149 1 409.149 0 0.0 -1 4899 3 409.149 1 409.149 0 0.0 -1 4902 2 409.166 1 409.166 0 0.0 -1 4928 3 410.253 1 410.253 0 0.0 38 4930 2 410.889 1 410.889 0 0.0 -1 4931 2 411.128 1 411.128 0 0.0 -1 4941 7 412.463 1 412.463 0 0.0 268 4943 2 411.164 1 411.164 0 0.0 -1 4946 2 411.206 1 411.206 0 0.0 166 4947 2 411.256 1 411.256 0 0.0 68 4949 2 412.084 1 412.084 0 0.0 -1 4950 2 412.109 1 412.109 0 0.0 13 4951 3 823.279 2 412.139 0 0.0 -1 4952 3 412.184 1 412.184 0 0.0 45 4954 2 412.161 1 412.161 0 0.0 -1 4958 2 412.194 1 412.194 0 0.0 -1 4963 8 412.298 1 412.298 0 0.0 34 4966 3 412.197 1 412.197 0 0.0 -1 4974 6 412.269 1 412.269 0 0.0 38 4980 23 415.233 1 415.233 0 0.0 20 CCMSLIB00003135822 4980.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.910684 22317.2 0.0 50.5621 8.0 0.0209961 415.233 1.0 temp/specs_ms.mgf4980 1.0 Spectral Match to Nonaethylene glycol from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 415.254 414.246 1.0 3386183 C(COCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 3.0 Positive GNPS-NIST14-MATCHES 415.254 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H38O10 YZUUTMGDONTGTN-UHFFFAOYSA-N YZUUTMGDONTGTN Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135822 4986 2 413.182 1 413.182 0 0.0 -1 4987 2 413.239 1 413.239 0 0.0 -1 4988 3 413.272 1 413.272 0 0.0 78 4995 9 413.377 1 413.377 0 0.0 -1 5022 3 414.134 1 414.134 0 0.0 36 CCMSLIB00012718090 5022.0 specs_ms.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.840838 2821.0 0.0 9.6535 8.0 0.0039978 414.134 1.0 temp/specs_ms.mgf5022 1.0 Candidate Glutathione-C7:3 (delta mass:106.0394) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 414.13 414.13 0.0 4.0 Positive GNPS-N-ACYL-LIPIDS-MASSQL 414.13 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012718090 5026 2 414.14 1 414.14 0 0.0 -1 5028 8 414.173 1 414.173 0 0.0 45 5031 5 827.383 2 414.191 0 0.0 -1 5035 2 414.195 1 414.195 0 0.0 -1 5040 7 415.224 1 415.224 0 0.0 58 5041 2 414.321 1 414.321 0 0.0 154 5044 8 416.625 1 416.625 0 0.0 -1 5045 2 415.163 1 415.163 0 0.0 359 CCMSLIB00006414754 5045.0 specs_ms.mgf BMDMS-NP.mgf 0.711464 1971.49 0.0 546.523 6.0 0.22702 415.163 1.0 temp/specs_ms.mgf5045 1.0 (3beta)-stigmast-5-en-3-ol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 415.39 414.386 1.0 OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3 1.0 Positive BMDMS-NP 415.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50O KZJWDPNRJALLNS-UHFFFAOYSA-N KZJWDPNRJALLNS Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006414754 5048 10 416.422 1 416.422 0 0.0 170 5049 2 415.233 1 415.233 0 0.0 56 5050 10 415.234 1 415.234 0 0.0 56 5051 2 415.234 1 415.234 0 0.0 -1 5055 2 415.291 1 415.291 0 0.0 56 5061 5 416.154 1 416.154 0 0.0 45 5069 2 416.213 1 416.213 0 0.0 112 5071 3 416.264 1 416.264 0 0.0 -1 5072 3 416.264 1 416.264 0 0.0 -1 5073 6 416.301 1 416.301 0 0.0 38 5081 3 417.214 1 417.214 0 0.0 56 5083 3 417.264 1 417.264 0 0.0 383 5084 3 417.267 1 417.267 0 0.0 24 5089 2 418.299 1 418.299 0 0.0 -1 5090 81 419.311 1 419.311 0 0.0 92 5091 247 419.309 1 419.309 0 0.0 92 5092 37 419.292 1 419.292 0 0.0 92 5093 199 419.302 1 419.302 0 0.0 92 5096 2 420.139 1 420.139 0 0.0 -1 5097 3 420.17 1 420.17 0 0.0 98 5099 4 420.232 1 420.232 0 0.0 -1 5100 2 420.231 1 420.231 0 0.0 22 5102 3 420.332 1 420.332 0 0.0 192 5104 29 423.744 1 423.744 0 0.0 20 CCMSLIB00013641099 5104.0 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.880793 28610.6 0.0 1232.74 10.0 0.52301 423.744 1.0 temp/specs_ms.mgf5104 1.0 3-hydroxyhexadecanoyl glutamic acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 424.267 401.278 1.0 CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1""" """InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1 [M+Na]+""" 1.0 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 424.267 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO6 AQACJCDWHULJHK-ZVAWYAOSSA-N AQACJCDWHULJHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641099 5107 2 1260.64 3 420.88 0 0.0 -1 5108 9 841.289 2 421.144 0 0.0 56 5112 3 421.16 1 421.16 0 0.0 -1 5121 2 421.169 1 421.169 0 0.0 -1 5122 4 421.175 1 421.175 0 0.0 -1 5124 3 421.183 1 421.183 0 0.0 -1 5127 2 421.185 1 421.185 0 0.0 -1 5150 3 842.509 2 421.754 0 0.0 335 5151 2 422.123 1 422.123 0 0.0 -1 5156 2 422.239 1 422.239 0 0.0 -1 5159 2 422.277 1 422.277 0 0.0 -1 5160 2 422.29 1 422.29 0 0.0 54 5161 2 422.312 1 422.312 0 0.0 34 5162 19 424.213 1 424.213 0 0.0 20 5164 2 422.384 1 422.384 0 0.0 -1 5169 5 423.164 1 423.164 0 0.0 -1 5170 3 423.164 1 423.164 0 0.0 -1 5172 12 846.421 2 423.71 0 0.0 20 CCMSLIB00013185084 5172.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.835282 11408.5 0.0 1037.14 10.0 423.146 423.714 2.0 temp/specs_ms.mgf5172 1.0 MKK (known structural isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 423.275 405.241 1.0 CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O InChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1 InChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1 [M+NH4]+ 1.0 Positive CMMC-LIBRARY 423.275 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H35N5O4S HAQLBBVZAGMESV-IHRRRGAJSA-N HAQLBBVZAGMESV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013185084 5180 4 423.279 1 423.279 0 0.0 129 5185 3 846.313 2 423.656 0 0.0 -1 5190 15 424.938 1 424.938 0 0.0 34 CCMSLIB00003138996 5190.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.857065 14752.2 0.0 884.069 6.0 0.376007 424.938 1.0 temp/specs_ms.mgf5190 1.0 Spectral Match to Heptapropylene glycol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 425.314 424.304 1.0 50974771 CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3 3.0 Positive GNPS-NIST14-MATCHES 425.314 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44O8 OWRNLGZKEZSHGO-UHFFFAOYSA-N OWRNLGZKEZSHGO Organic oxygen compounds Organooxygen compounds Alcohols and polyols Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138996 5199 2 848.629 2 424.814 0 0.0 -1 5205 2 425.181 1 425.181 0 0.0 176 5207 2 425.188 1 425.188 0 0.0 -1 5210 2 425.214 1 425.214 0 0.0 -1 5221 2 426.176 1 426.176 0 0.0 -1 5228 2 426.203 1 426.203 0 0.0 56 CCMSLIB00003138344 5228.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.861642 1860.37 0.0 7.01718 7.0 0.00299072 426.203 1.0 temp/specs_ms.mgf5228 1.0 Spectral Match to Tyr-Pro-Phe from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+H 426.2 0.0 1.0 72122599 3.0 Positive GNPS-NIST14-MATCHES 426.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138344 5235 3 426.234 1 426.234 0 0.0 74 5236 11 426.248 1 426.248 0 0.0 38 5238 2 426.248 1 426.248 0 0.0 -1 5243 3 427.222 1 427.222 0 0.0 43 5247 2 427.246 1 427.246 0 0.0 46 5248 2 427.246 1 427.246 0 0.0 -1 5250 4 427.251 1 427.251 0 0.0 196 5253 6 427.856 1 427.856 0 0.0 27 5254 6 428.112 1 428.112 0 0.0 36 CCMSLIB00004709492 5254.0 specs_ms.mgf MONA.mgf 0.744769 5658.91 0.0 2395.52 6.0 1.02802 428.112 1.0 temp/specs_ms.mgf5254 1.0 [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018429 [M-H]- 429.14 0.0 1.0 O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 InChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m1/s1 3.0 negative MONA 429.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H26O11 RXRSNDCGNOOFLH-VZNNHAMSSA-N RXRSNDCGNOOFLH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004709492 5255 2 428.156 1 428.156 0 0.0 -1 5258 3 856.391 2 428.695 0 0.0 -1 5268 3 428.191 1 428.191 0 0.0 -1 5274 10 429.431 1 429.431 0 0.0 20 5275 16 428.266 1 428.266 0 0.0 38 5277 2 428.337 1 428.337 0 0.0 154 5282 2 429.25 1 429.25 0 0.0 58 5283 2 429.261 1 429.261 0 0.0 46 5287 2 429.266 1 429.266 0 0.0 -1 5300 2 430.128 1 430.128 0 0.0 -1 5301 2 430.144 1 430.144 0 0.0 -1 5302 3 430.17 1 430.17 0 0.0 -1 5303 5 430.17 1 430.17 0 0.0 45 5304 2 430.171 1 430.171 0 0.0 -1 5307 3 859.403 2 430.201 0 0.0 -1 5308 2 430.264 1 430.264 0 0.0 -1 5309 6 430.28 1 430.28 0 0.0 38 5316 113 430.913 1 430.913 0 0.0 135 5322 2 431.206 1 431.206 0 0.0 -1 5326 2 431.213 1 431.213 0 0.0 -1 5327 3 861.473 2 431.236 0 0.0 -1 5328 5 431.25 1 431.25 0 0.0 56 5329 3 431.251 1 431.251 0 0.0 56 5335 2 432.245 1 432.245 0 0.0 -1 5338 7 433.096 1 433.096 0 0.0 58 5339 3 432.277 1 432.277 0 0.0 167 5340 8 432.28 1 432.28 0 0.0 20 5342 6 432.296 1 432.296 0 0.0 38 CCMSLIB00012450963 5342.0 specs_ms.mgf MSNLIB-POSITIVE.mgf 0.716993 5875.34 0.0 1934.77 6.0 0.838013 432.296 1.0 temp/specs_ms.mgf5342 1.0 Licoagroside B ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 433.134 432.127 1.0 Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1 WCVUIHQUPRXYKT-RGCIIANRSA-N 1.0 Positive MSNLIB-POSITIVE 433.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H24O12 WCVUIHQUPRXYKT-RGCIIANRSA-N WCVUIHQUPRXYKT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012450963 5343 7 434.187 1 434.187 0 0.0 -1 5345 18 865.487 2 433.243 0 0.0 92 5360 3 866.463 2 433.731 0 0.0 -1 5365 3 434.293 1 434.293 0 0.0 167 5366 6 434.311 1 434.311 0 0.0 38 5367 20 869.753 2 435.376 0 0.0 20 5368 2 434.384 1 434.384 0 0.0 192 CCMSLIB00000005810 5368.0 specs_ms.mgf GNPS-SELLECKCHEM-FDA-PART1.mgf 0.71444 1910.85 0.0 4405.16 6.0 1.922 434.384 1.0 temp/specs_ms.mgf5368 1.0 Simvastatin LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 436.306 418.272 1.0 CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 3.0 Positive GNPS-SELLECKCHEM-FDA-PART1 436.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H38O5 RYMZZMVNJRMUDD-HGQWONQESA-N RYMZZMVNJRMUDD Organoheterocyclic compounds Lactones Delta valerolactones Cyclic polyketides Monacolins and Monacolin derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005810 5369 3 868.431 2 434.715 0 0.0 -1 5376 6 435.195 1 435.195 0 0.0 37 5394 4 871.201 2 436.1 0 0.0 -1 5397 5 436.138 1 436.138 0 0.0 -1 5398 2 436.154 1 436.154 0 0.0 -1 5399 8 436.227 1 436.227 0 0.0 22 5400 2 436.227 1 436.227 0 0.0 -1 5402 3 436.254 1 436.254 0 0.0 -1 5403 4 436.254 1 436.254 0 0.0 58 5407 142 438.381 1 438.381 0 0.0 20 CCMSLIB00012261049 5407.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.87314 141275.0 0.0 2.29728 7.0 0.00100708 438.381 1.0 temp/specs_ms.mgf5407 1.0 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1.0 CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1.0 Positive PRIVATE-LIB 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY Monoterpenoids Monocyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261049 5425 4 437.203 1 437.203 0 0.0 127 5426 2 437.207 1 437.207 0 0.0 -1 5427 4 437.222 1 437.222 0 0.0 312 5432 2 437.238 1 437.238 0 0.0 311 5441 59 439.897 1 439.897 0 0.0 20 CCMSLIB00012261051 5441.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.896006 58376.2 0.0 3460.46 6.0 1.517 439.897 1.0 temp/specs_ms.mgf5441 1.0 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1.0 CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1.0 Positive PRIVATE-LIB 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY Organic nitrogen compounds Organonitrogen compounds Oximes Monoterpenoids Monocyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261051 5476 2 439.238 1 439.238 0 0.0 166 5478 20 441.893 1 441.893 0 0.0 34 5479 15 441.889 1 441.889 0 0.0 13 5489 2 440.228 1 440.228 0 0.0 -1 5490 2 440.241 1 440.241 0 0.0 58 5494 2 880.453 2 440.726 0 0.0 -1 5496 2 441.169 1 441.169 0 0.0 -1 5498 2 441.209 1 441.209 0 0.0 43 5500 3 441.213 1 441.213 0 0.0 127 CCMSLIB00010011555 5500.0 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.802208 2879.56 0.0 2529.75 6.0 1.11899 441.213 1.0 temp/specs_ms.mgf5500 1.0 Phe-C19:2 ESI qTof Crude Dorrestein Emily Gentry M+H 442.332 441.324 1.0 O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCC=CCC=CCCCCC InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h6-7,9-10,17-19,21-22,26H,2-5,8,11-16,20,23-24H2,1H3,(H,29,30)(H,31,32) 2.0 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 442.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H43NO3 PXKJNLIQRWCRKI-UHFFFAOYSA-N PXKJNLIQRWCRKI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011555 5501 6 442.105 1 442.105 0 0.0 9 5511 3 442.172 1 442.172 0 0.0 45 5513 2 442.199 1 442.199 0 0.0 56 5514 14 444.985 1 444.985 0 0.0 56 5520 6 442.243 1 442.243 0 0.0 38 5524 3 443.25 1 443.25 0 0.0 56 5526 2 443.264 1 443.264 0 0.0 58 5527 2 443.334 1 443.334 0 0.0 -1 5532 2 1329.67 3 443.89 0 0.0 -1 5544 12 444.259 1 444.259 0 0.0 38 5549 5 444.332 1 444.332 0 0.0 154 CCMSLIB00004710078 5549.0 specs_ms.mgf MONA.mgf 0.785245 4826.91 0.0 2379.99 8.0 1.05499 444.332 1.0 temp/specs_ms.mgf5549 1.0 (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0�,�?.0?,?]hexadecane-5-carboxylic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF019015 [M+Na]+ 443.277 0.0 1.0 CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 InChI=1S/C25H40O5/c1-16(2)12-20(26)30-15-25(29)14-24-11-8-18-22(3,19(24)7-6-17(25)13-24)9-5-10-23(18,4)21(27)28/h16-19,29H,5-15H2,1-4H3,(H,27,28)/t17-,18+,19+,22-,23-,24+,25+/m1/s1 3.0 positive MONA 443.277 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H40O5 FIOZUJXSEZUYCS-MTSAZYMTSA-N FIOZUJXSEZUYCS Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Kaurane and Phyllocladane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004710078 5550 3 444.332 1 444.332 0 0.0 -1 5551 2 888.661 2 444.83 0 0.0 -1 5552 19 445.119 1 445.119 0 0.0 67 CCMSLIB00004701794 5552.0 specs_ms.mgf MONA.mgf 0.865348 18412.1 0.0 4441.96 9.0 1.98602 445.119 1.0 temp/specs_ms.mgf5552 1.0 (1S,3R,6R,7S,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0ą,ąą.0ł,?.0?,ąą.0ął,ą?]nonadecane-5,15,18-trione ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010731 [M+K]+ 447.105 0.0 1.0 C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@]21O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20+/m1/s1 3.0 positive MONA 447.105 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24O9 FPUXKXIZEIDQKW-ARBRPXJKSA-N FPUXKXIZEIDQKW Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004701794 5555 6 445.139 1 445.139 0 0.0 155 5557 3 445.2 1 445.2 0 0.0 28 5558 2 445.212 1 445.212 0 0.0 203 CCMSLIB00005727351 5558.0 specs_ms.mgf MASSBANK.mgf 0.850077 2000.0 0.0 0.0 6.0 0.0 445.212 1.0 temp/specs_ms.mgf5558 1.0 Massbank:AC000711 Aurantiamide acetate|Asperglaucide, Lyciumamide|6.N-Benzoylphenylalanylphenylalinol acetate ESI Hybrid FT Isolated Massbank Massbank M+H 445.212 0.0 1.0 56121-42-7 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 3.0 Positive MASSBANK 445.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H28N2O4 VZPAURMDJZOGHU-SKCDSABHSA-N VZPAURMDJZOGHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005727351 5560 2 445.256 1 445.256 0 0.0 -1 5561 14 446.089 1 446.089 0 0.0 20 5564 5 446.718 1 446.718 0 0.0 -1 5568 3 446.195 1 446.195 0 0.0 -1 5571 26 446.275 1 446.275 0 0.0 38 5574 3 446.612 1 446.612 0 0.0 -1 5575 2 446.683 1 446.683 0 0.0 -1 5576 3 892.419 2 446.709 0 0.0 -1 5577 2 446.887 1 446.887 0 0.0 135 5580 9 447.155 1 447.155 0 0.0 155 5595 2 448.175 1 448.175 0 0.0 269 5596 2 448.233 1 448.233 0 0.0 -1 5597 3 448.272 1 448.272 0 0.0 167 5602 2 448.29 1 448.29 0 0.0 38 5605 3 448.363 1 448.363 0 0.0 136 5609 2 448.4 1 448.4 0 0.0 192 5610 3 896.461 2 448.73 0 0.0 41 5612 3 449.098 1 449.098 0 0.0 98 5613 3 449.116 1 449.116 0 0.0 36 5615 3 449.175 1 449.175 0 0.0 37 5622 3 449.201 1 449.201 0 0.0 33 5625 2 449.26 1 449.26 0 0.0 -1 5628 8 449.276 1 449.276 0 0.0 56 5633 3 450.974 1 450.974 0 0.0 -1 5634 4 450.269 1 450.269 0 0.0 58 5635 12 450.288 1 450.288 0 0.0 167 5636 6 450.744 1 450.744 0 0.0 19 5637 6 450.305 1 450.305 0 0.0 38 5643 6 450.693 1 450.693 0 0.0 -1 5654 4 451.357 1 451.357 0 0.0 -1 5655 3 451.23 1 451.23 0 0.0 -1 5656 93 454.241 1 454.241 0 0.0 20 CCMSLIB00013641101 5656.0 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.870525 91839.6 0.0 4295.83 8.0 1.94299 454.241 1.0 temp/specs_ms.mgf5656 1.0 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 452.298 429.309 1.0 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1""" """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1 [M+Na]+""" 1.0 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 452.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H43NO6 CRXUTEURYZVWIY-ANYOKISRSA-N CRXUTEURYZVWIY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641101 5657 6 902.411 2 451.705 0 0.0 -1 5659 3 903.455 2 452.227 0 0.0 -1 5663 12 452.394 1 452.394 0 0.0 262 CCMSLIB00013641101 5663.0 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.758935 11517.0 0.0 212.268 6.0 0.0960083 452.394 1.0 temp/specs_ms.mgf5663 1.0 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 452.298 429.309 1.0 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1""" """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1 [M+Na]+""" 1.0 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 452.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H43NO6 CRXUTEURYZVWIY-ANYOKISRSA-N CRXUTEURYZVWIY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641101 5664 4 452.394 1 452.394 0 0.0 218 5670 2 452.394 1 452.394 0 0.0 218 5672 5 454.775 1 454.775 0 0.0 -1 5676 2 453.209 1 453.209 0 0.0 -1 5683 2 453.267 1 453.267 0 0.0 -1 5685 5 453.343 1 453.343 0 0.0 -1 5690 2 454.265 1 454.265 0 0.0 311 5691 6 454.302 1 454.302 0 0.0 1 5692 2 455.159 1 455.159 0 0.0 127 5694 2 455.192 1 455.192 0 0.0 176 5695 4 455.225 1 455.225 0 0.0 -1 5697 4 456.738 1 456.738 0 0.0 -1 5707 3 456.983 1 456.983 0 0.0 -1 5708 17 459.655 1 459.655 0 0.0 20 CCMSLIB00003137675 5708.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.845305 16396.7 0.0 816.495 9.0 0.375 459.655 1.0 temp/specs_ms.mgf5708 1.0 Spectral Match to Decaethylene glycol from NIST14 ESI QQQ Isolated Data from Rob Knight Data deposited by amelnik M+H 459.28 458.273 1.0 5579668 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 3.0 Positive GNPS-NIST14-MATCHES 459.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H42O11 DTPCFIHYWYONMD-UHFFFAOYSA-N DTPCFIHYWYONMD Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137675 5712 11 456.317 1 456.317 0 0.0 1 5715 7 915.529 2 458.264 0 0.0 11 5716 3 457.338 1 457.338 0 0.0 56 5719 3 458.123 1 458.123 0 0.0 36 5725 12 458.245 1 458.245 0 0.0 -1 5726 2 458.333 1 458.333 0 0.0 34 5727 3 458.348 1 458.348 0 0.0 154 CCMSLIB00004695621 5727.0 specs_ms.mgf MONA.mgf 0.74273 2892.96 0.0 1681.48 10.0 0.772003 458.348 1.0 temp/specs_ms.mgf5727 1.0 pomiferin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004558 [M+K]+ 459.12 0.0 1.0 CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 3.0 positive MONA 459.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H24O6 GHCZYXUOYFOXIP-UHFFFAOYSA-N GHCZYXUOYFOXIP Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones|Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004695621 5729 2 916.569 2 458.784 0 0.0 -1 5730 3 459.188 1 459.188 0 0.0 -1 5732 2 459.22 1 459.22 0 0.0 -1 5741 2 460.204 1 460.204 0 0.0 -1 5742 4 921.799 2 461.399 0 0.0 69 5751 4 460.277 1 460.277 0 0.0 -1 5756 2 922.347 2 461.673 0 0.0 -1 5761 3 461.223 1 461.223 0 0.0 -1 5771 6 462.27 1 462.27 0 0.0 38 5778 2 923.685 2 462.342 0 0.0 -1 5786 11 464.185 1 464.185 0 0.0 192 5789 5 463.13 1 463.13 0 0.0 67 CCMSLIB00012266359 5789.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.855737 4658.97 0.0 0.0 10.0 0.0 463.13 1.0 temp/specs_ms.mgf5789 1.0 CHEMBL3787155 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+H]+ 463.13 498.144 1.0 CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2 """InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17-/m0/s1""" FNUIAXIWDUBUGM-UXLLHSPISA-N 1.0 Positive PRIVATE-LIB 463.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H25F3N2O5S FNUIAXIWDUBUGM-UHFFFAOYSA-N FNUIAXIWDUBUGM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266359 5796 4 464.12 1 464.12 0 0.0 -1 5797 3 464.235 1 464.235 0 0.0 -1 5799 3 464.267 1 464.267 0 0.0 -1 5800 3 464.267 1 464.267 0 0.0 -1 5801 4 464.268 1 464.268 0 0.0 167 5802 2 464.285 1 464.285 0 0.0 58 5803 5 464.286 1 464.286 0 0.0 38 5810 2 928.653 2 464.826 0 0.0 59 5811 4 465.166 1 465.166 0 0.0 -1 5815 3 465.25 1 465.25 0 0.0 56 5816 3 465.271 1 465.271 0 0.0 -1 5818 2 465.343 1 465.343 0 0.0 34 5819 4 465.378 1 465.378 0 0.0 20 5821 3 466.228 1 466.228 0 0.0 33 5824 3 466.241 1 466.241 0 0.0 -1 5825 6 466.283 1 466.283 0 0.0 167 5826 7 466.283 1 466.283 0 0.0 -1 5828 9 466.301 1 466.301 0 0.0 38 5833 41 468.366 1 468.366 0 0.0 20 CCMSLIB00011436664 5833.0 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.874944 40584.1 0.0 55.5111 6.0 0.026001 468.366 1.0 temp/specs_ms.mgf5833 1.0 histamine-C23:1 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 468.392 445.403 1.0 O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC InChI=1S/C28H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(32)31-24-23-27-29-25-26-30-27/h9-10,25-26H,2-8,11-24H2,1H3,(H,29,30)(H,31,32) 1.0 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 468.392 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H51N3O WCSXCXROJTUZIG-UHFFFAOYSA-N WCSXCXROJTUZIG Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436664 5834 3 467.162 1 467.162 0 0.0 270 5835 20 467.181 1 467.181 0 0.0 -1 5839 2 467.199 1 467.199 0 0.0 -1 5844 2 933.595 2 467.297 0 0.0 20 5845 7 934.807 2 467.903 0 0.0 -1 5846 2 934.499 2 467.749 0 0.0 -1 5848 3 468.137 1 468.137 0 0.0 8 5849 4 468.257 1 468.257 0 0.0 291 5854 46 468.389 1 468.389 0 0.0 20 5858 2 468.389 1 468.389 0 0.0 218 5859 2 468.389 1 468.389 0 0.0 218 5892 2 468.389 1 468.389 0 0.0 218 5899 2 468.389 1 468.389 0 0.0 -1 5948 3 469.256 1 469.256 0 0.0 -1 5953 6 937.677 2 469.338 0 0.0 228 5959 4 470.272 1 470.272 0 0.0 -1 5961 10 472.129 1 472.129 0 0.0 316 5964 3 471.622 1 471.622 0 0.0 184 5969 3 471.183 1 471.183 0 0.0 93 5970 4 471.198 1 471.198 0 0.0 359 5972 2 942.633 2 471.816 0 0.0 228 5973 3 472.175 1 472.175 0 0.0 -1 5975 3 472.255 1 472.255 0 0.0 74 5979 3 472.303 1 472.303 0 0.0 -1 5980 5 472.354 1 472.354 0 0.0 -1 5984 3 944.515 2 472.757 0 0.0 -1 5986 3 473.258 1 473.258 0 0.0 98 5987 2 946.511 2 473.755 0 0.0 -1 5991 2 474.067 1 474.067 0 0.0 13 5992 5 474.291 1 474.291 0 0.0 20 5993 3 474.292 1 474.292 0 0.0 113 6000 6 475.259 1 475.259 0 0.0 146 6001 3 475.272 1 475.272 0 0.0 -1 6002 3 475.285 1 475.285 0 0.0 107 6003 6 475.292 1 475.292 0 0.0 9 6004 2 475.292 1 475.292 0 0.0 -1 6005 6 475.337 1 475.337 0 0.0 69 6008 6 476.206 1 476.206 0 0.0 -1 6011 3 476.272 1 476.272 0 0.0 170 6014 10 476.306 1 476.306 0 0.0 20 CCMSLIB00013186753 6014.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.878646 9671.05 0.0 2.11435 10.0 0.00100708 476.306 1.0 temp/specs_ms.mgf6014 1.0 RRQ (known structural isomers: 1; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 476.307 458.271 1.0 N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O InChI=1S/C17H34N10O5/c18-9(3-1-7-24-16(20)21)13(29)26-10(4-2-8-25-17(22)23)14(30)27-11(15(31)32)5-6-12(19)28/h9-11H,1-8,18H2,(H2,19,28)(H,26,29)(H,27,30)(H,31,32)(H4,20,21,24)(H4,22,23,25)/t9-,10-,11-/m0/s1 InChI=1S/C17H34N10O5/c18-9(3-1-7-24-16(20)21)13(29)26-10(4-2-8-25-17(22)23)14(30)27-11(15(31)32)5-6-12(19)28/h9-11H,1-8,18H2,(H2,19,28)(H,26,29)(H,27,30)(H,31,32)(H4,20,21,24)(H4,22,23,25)/t9-,10-,11-/m0/s1 [M+NH4]+ 1.0 Positive CMMC-LIBRARY 476.307 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H34N10O5 MUXONAMCEUBVGA-DCAQKATOSA-N MUXONAMCEUBVGA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013186753 6017 3 477.111 1 477.111 0 0.0 140 6026 2 478.301 1 478.301 0 0.0 -1 6030 3 956.167 2 478.583 0 0.0 -1 6032 5 478.41 1 478.41 0 0.0 207 6033 7 479.187 1 479.187 0 0.0 69 6034 3 479.25 1 479.25 0 0.0 90 6035 3 479.287 1 479.287 0 0.0 -1 6039 3 958.521 2 479.76 0 0.0 56 6042 2 961.141 2 481.07 0 0.0 -1 6047 2 480.354 1 480.354 0 0.0 34 6048 3 960.501 2 480.75 0 0.0 -1 6050 3 481.261 1 481.261 0 0.0 -1 6052 157 483.124 1 483.124 0 0.0 20 CCMSLIB00013640893 6052.0 specs_ms.mgf 3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf 0.806502 156262.0 0.0 360.05 7.0 0.174011 483.124 1.0 temp/specs_ms.mgf6052 1.0 3-hydroxyhexadecanoyl 5-methoxytryptamine [M+K]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+K]+ 483.298 444.335 1.0 CCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12 """InChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(30)19-27(31)28-18-17-22-21-29-26-16-15-24(32-2)20-25(22)26/h15-16,20-21,23,29-30H,3-14,17-19H2,1-2H3,(H,28,31)""" """InChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(30)19-27(31)28-18-17-22-21-29-26-16-15-24(32-2)20-25(22)26/h15-16,20-21,23,29-30H,3-14,17-19H2,1-2H3,(H,28,31) [M+K]+""" 1.0 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 483.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H44N2O3 FGQFPXOVOVDHKL-UHFFFAOYSA-N FGQFPXOVOVDHKL Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640893 6053 3 482.192 1 482.192 0 0.0 -1 6054 3 963.463 2 482.231 0 0.0 69 6055 4 482.236 1 482.236 0 0.0 291 6059 14 482.783 1 482.783 0 0.0 34 CCMSLIB00003136896 6059.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.812751 13853.3 0.0 1179.28 7.0 0.570007 482.783 1.0 temp/specs_ms.mgf6059 1.0 Spectral Match to Octapropylene glycol from NIST14 ESI Q-TOF Isolated Data from Karly Nisson Data deposited by fevargas M+H 483.353 0.0 1.0 52794817 3.0 Positive GNPS-NIST14-MATCHES 483.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136896 6060 45 482.405 1 482.405 0 0.0 20 6062 10 482.405 1 482.405 0 0.0 20 6081 2 483.191 1 483.191 0 0.0 47 6086 4 484.252 1 484.252 0 0.0 291 6093 2 484.381 1 484.381 0 0.0 27 6108 3 487.149 1 487.149 0 0.0 -1 6109 2 487.209 1 487.209 0 0.0 -1 6114 3 487.287 1 487.287 0 0.0 -1 6115 3 487.288 1 487.288 0 0.0 -1 6125 5 488.358 1 488.358 0 0.0 154 CCMSLIB00004693941 6125.0 specs_ms.mgf MONA.mgf 0.829415 4691.86 0.0 2041.44 12.0 0.998993 488.358 1.0 temp/specs_ms.mgf6125 1.0 Asiatic Acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002878 [M+H]+ 489.357 0.0 1.0 CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) 3.0 positive MONA 489.357 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H48O5 JXSVIVRDWWRQRT-UHFFFAOYSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693941 6133 6 489.802 1 489.802 0 0.0 -1 6135 2 489.299 1 489.299 0 0.0 -1 6137 7 491.053 1 491.053 0 0.0 9 6138 8 978.961 2 489.98 0 0.0 20 6141 2 490.221 1 490.221 0 0.0 269 6143 2 490.27 1 490.27 0 0.0 203 6144 3 490.287 1 490.287 0 0.0 -1 6148 2 491.253 1 491.253 0 0.0 -1 6149 3 491.315 1 491.315 0 0.0 -1 6152 7 981.727 2 491.363 0 0.0 34 6154 6 492.172 1 492.172 0 0.0 215 6156 2 492.426 1 492.426 0 0.0 192 6159 3 493.106 1 493.106 0 0.0 36 6160 2 493.165 1 493.165 0 0.0 -1 6164 3 493.214 1 493.214 0 0.0 107 6165 3 493.266 1 493.266 0 0.0 90 6167 2 986.695 2 493.847 0 0.0 59 6168 3 494.259 1 494.259 0 0.0 33 6173 3 495.245 1 495.245 0 0.0 -1 6174 4 495.261 1 495.261 0 0.0 -1 6175 3 989.533 2 495.266 0 0.0 -1 6177 75 496.421 1 496.421 0 0.0 20 6179 40 498.279 1 498.279 0 0.0 20 6188 2 496.42 1 496.42 0 0.0 -1 6212 3 497.197 1 497.197 0 0.0 69 6223 3 498.373 1 498.373 0 0.0 -1 6224 43 498.901 1 498.901 0 0.0 135 6229 25 500.047 1 500.047 0 0.0 34 CCMSLIB00004706247 6229.0 specs_ms.mgf MONA.mgf 0.780543 24538.3 0.0 2101.4 6.0 1.05301 500.047 1.0 temp/specs_ms.mgf6229 1.0 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015184 [M+Na]+ 501.1 0.0 1.0 COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1 3.0 positive MONA 501.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H22O12 NAQNISJXKDSYJD-DHWIRCOFSA-N NAQNISJXKDSYJD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706247 6232 4 500.508 1 500.508 0 0.0 9 6233 2 1000.67 2 500.837 0 0.0 -1 6235 6 501.286 1 501.286 0 0.0 127 6236 5 501.169 1 501.169 0 0.0 344 6238 2 501.303 1 501.303 0 0.0 -1 6246 2 502.374 1 502.374 0 0.0 154 6248 10 503.798 1 503.798 0 0.0 20 CCMSLIB00003138415 6248.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.941859 9960.91 0.0 977.545 6.0 0.492004 503.798 1.0 temp/specs_ms.mgf6248 1.0 Spectral Match to Undecaethylene glycol from NIST14 ESI QQQ Isolated Data from James McKerrow Data deposited by daniel M+H 503.306 502.299 1.0 6809707 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2 3.0 Positive GNPS-NIST14-MATCHES 503.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H46O12 PSVXZQVXSXSQRO-UHFFFAOYSA-N PSVXZQVXSXSQRO Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138415 6251 3 504.202 1 504.202 0 0.0 -1 6253 3 505.294 1 505.294 0 0.0 239 6256 3 506.116 1 506.116 0 0.0 -1 6257 2 506.256 1 506.256 0 0.0 -1 6259 2 506.441 1 506.441 0 0.0 -1 6260 4 507.191 1 507.191 0 0.0 182 6262 7 507.273 1 507.273 0 0.0 -1 6263 6 507.31 1 507.31 0 0.0 239 6269 3 1524.81 3 508.935 0 0.0 -1 6271 4 509.791 1 509.791 0 0.0 -1 6272 3 1018.58 2 509.788 0 0.0 -1 6274 2 510.303 1 510.303 0 0.0 -1 6276 3 511.171 1 511.171 0 0.0 -1 6281 89 1023.61 2 512.304 0 0.0 20 6286 5 512.343 1 512.343 0 0.0 1 6293 4 512.415 1 512.415 0 0.0 -1 6328 5 514.298 1 514.298 0 0.0 316 6329 5 514.303 1 514.303 0 0.0 56 6330 10 514.359 1 514.359 0 0.0 1 6332 8 1031.84 2 516.422 0 0.0 60 6334 3 516.137 1 516.137 0 0.0 8 6335 2 516.374 1 516.374 0 0.0 -1 6336 2 516.374 1 516.374 0 0.0 34 6337 13 1036.26 2 518.632 0 0.0 69 6340 4 518.317 1 518.317 0 0.0 -1 6342 2 519.139 1 519.139 0 0.0 67 CCMSLIB00004708450 6342.0 specs_ms.mgf MONA.mgf 0.738294 1986.5 0.0 3714.02 9.0 1.92096 519.139 1.0 temp/specs_ms.mgf6342 1.0 N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017387 [M+NH4]+ 517.218 0.0 1.0 COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(N=C(C)O)C(O)C1O InChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-18(15-9-5-3-6-10-15)19(24(32)35-25)21(29)16-11-7-4-8-12-16/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28) 3.0 positive MONA 517.218 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H29NO9 UCFGUMMLHWLLKJ-UHFFFAOYSA-N UCFGUMMLHWLLKJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708450 6344 3 519.18 1 519.18 0 0.0 344 6354 2 520.298 1 520.298 0 0.0 -1 6355 5 520.332 1 520.332 0 0.0 20 6357 4 1039.75 2 520.377 0 0.0 34 6359 3 1039.78 2 520.391 0 0.0 34 6361 2 1040.61 2 520.805 0 0.0 -1 6365 3 521.297 1 521.297 0 0.0 56 6368 3 522.271 1 522.271 0 0.0 -1 6372 3 522.415 1 522.415 0 0.0 -1 6373 2 1044.74 2 522.868 0 0.0 59 6374 2 1045.52 2 523.262 0 0.0 -1 6377 3 523.384 1 523.384 0 0.0 -1 6379 5 524.227 1 524.227 0 0.0 -1 6384 3 525.219 1 525.219 0 0.0 18 6385 4 525.288 1 525.288 0 0.0 -1 6387 3 525.321 1 525.321 0 0.0 -1 6388 108 527.546 1 527.546 0 0.0 20 6389 76 526.43 1 526.43 0 0.0 20 6416 2 526.432 1 526.432 0 0.0 -1 6425 6 1053.76 2 527.38 0 0.0 228 6429 2 1055.58 2 528.292 0 0.0 -1 6430 10 529.766 1 529.766 0 0.0 -1 6435 2 528.411 1 528.411 0 0.0 34 6438 2 1058.72 2 529.858 0 0.0 -1 6439 3 530.199 1 530.199 0 0.0 140 6442 3 530.325 1 530.325 0 0.0 28 6444 2 532.189 1 532.189 0 0.0 -1 6445 4 532.521 1 532.521 0 0.0 20 6446 5 1064.94 2 532.972 0 0.0 -1 6447 3 533.294 1 533.294 0 0.0 -1 6448 10 534.233 1 534.233 0 0.0 20 6452 2 535.223 1 535.223 0 0.0 -1 6453 3 535.238 1 535.238 0 0.0 33 6454 2 1069.76 2 535.378 0 0.0 -1 6455 3 536.163 1 536.163 0 0.0 56 6456 3 536.365 1 536.365 0 0.0 67 CCMSLIB00004692121 6456.0 specs_ms.mgf MONA.mgf 0.864987 2946.33 0.0 2461.49 12.0 1.31702 536.365 1.0 temp/specs_ms.mgf6456 1.0 3,4-di-O-galloylquinic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001058 [M+K]+ 535.048 0.0 1.0 O=C(O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 3.0 positive MONA 535.048 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O14 SKUCQDOSGKINGP-YQMRLJPGSA-N SKUCQDOSGKINGP Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Gallotannins|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692121 6460 5 537.535 1 537.535 0 0.0 -1 6462 11 538.299 1 538.299 0 0.0 -1 6465 2 538.39 1 538.39 0 0.0 -1 6467 3 538.395 1 538.395 0 0.0 34 6470 14 540.649 1 540.649 0 0.0 34 CCMSLIB00003137569 6470.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.760366 13836.2 0.0 1376.07 8.0 0.744995 540.649 1.0 temp/specs_ms.mgf6470 1.0 Spectral Match to Nonapropylene glycol from NIST14 ESI Q-TOF Isolated Data from Karly Nisson Data deposited by fevargas M+H 541.394 0.0 1.0 52828769 3.0 Positive GNPS-NIST14-MATCHES 541.394 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137569 6471 45 544.137 1 544.137 0 0.0 20 6472 2 540.447 1 540.447 0 0.0 -1 6478 3 1080.58 2 540.791 0 0.0 -1 6484 2 1081.52 2 541.26 0 0.0 -1 6486 3 542.326 1 542.326 0 0.0 22 6491 3 543.314 1 543.314 0 0.0 316 6493 2 544.405 1 544.405 0 0.0 184 6496 2 1088.65 2 544.823 0 0.0 -1 6506 3 1093.56 2 547.282 0 0.0 -1 6512 6 548.287 1 548.287 0 0.0 56 6514 3 1097.79 2 549.397 0 0.0 34 6516 3 1097.82 2 549.412 0 0.0 34 6519 2 550.285 1 550.285 0 0.0 58 6522 3 552.265 1 552.265 0 0.0 33 6527 3 1104.53 2 552.765 0 0.0 -1 6529 18 1111.28 2 556.139 0 0.0 20 6533 2 1106.55 2 553.774 0 0.0 -1 6534 3 554.174 1 554.174 0 0.0 -1 6535 5 554.176 1 554.176 0 0.0 67 CCMSLIB00012247493 6535.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.944473 4906.78 0.0 7.26908 14.0 0.00402832 554.176 1.0 temp/specs_ms.mgf6535 1.0 Sincalide LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+2H]+2 554.172 1142.35 1.0 CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O """InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1""" IZTQOLKUZKXIRV-YRVFCXMDSA-N 1.0 Positive PRIVATE-LIB 554.172 UPDATE-SINGLE-ANNOTATED-GOLD Gold C49H62N10O16S3 IZTQOLKUZKXIRV-UHFFFAOYSA-N IZTQOLKUZKXIRV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Linear peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247493 6536 8 556.231 1 556.231 0 0.0 18 6537 3 555.179 1 555.179 0 0.0 270 6539 30 557.975 1 557.975 0 0.0 34 6543 3 557.22 1 557.22 0 0.0 93 6552 4 559.236 1 559.236 0 0.0 119 6553 3 559.308 1 559.308 0 0.0 113 6561 3 560.159 1 560.159 0 0.0 -1 6565 3 561.321 1 561.321 0 0.0 58 6570 2 1122.65 2 561.826 0 0.0 -1 6571 4 562.267 1 562.267 0 0.0 -1 6572 3 562.925 1 562.925 0 0.0 -1 6573 5 562.344 1 562.344 0 0.0 -1 6574 3 562.36 1 562.36 0 0.0 -1 6580 4 564.302 1 564.302 0 0.0 58 6581 5 564.358 1 564.358 0 0.0 20 6588 5 566.888 1 566.888 0 0.0 135 6589 3 568.138 1 568.138 0 0.0 81 6593 2 569.314 1 569.314 0 0.0 -1 6596 28 571.709 1 571.709 0 0.0 20 CCMSLIB00012472783 6596.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.791989 27473.4 0.0 2189.4 9.0 1.24896 571.709 1.0 temp/specs_ms.mgf6596 1.0 4-aminobutanoic acid_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 570.46 285.23 1.0 CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) 1.0 Positive CMMC-LIBRARY 570.46 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 BIXOTZHITGYMGF-UHFFFAOYSA-N BIXOTZHITGYMGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472783 6597 3 1138.37 2 569.685 0 0.0 -1 6602 5 570.385 1 570.385 0 0.0 1 6603 78 570.458 1 570.458 0 0.0 20 6604 3 570.457 1 570.457 0 0.0 121 6610 9 570.458 1 570.458 0 0.0 262 6620 2 570.458 1 570.458 0 0.0 121 6675 4 571.324 1 571.324 0 0.0 56 6676 12 572.4 1 572.4 0 0.0 1 6678 3 1146.53 2 573.766 0 0.0 -1 6679 3 574.319 1 574.319 0 0.0 -1 6680 3 574.416 1 574.416 0 0.0 34 6681 2 1148.58 2 574.791 0 0.0 -1 6685 3 575.231 1 575.231 0 0.0 -1 6686 4 575.329 1 575.329 0 0.0 58 6688 2 1724.92 3 575.64 0 0.0 -1 6693 10 577.809 1 577.809 0 0.0 20 6694 2 577.233 1 577.233 0 0.0 -1 6700 2 1154.61 2 577.804 0 0.0 -1 6702 2 578.298 1 578.298 0 0.0 161 6703 6 578.323 1 578.323 0 0.0 58 6707 3 1155.87 2 578.433 0 0.0 34 6709 2 579.255 1 579.255 0 0.0 56 6711 2 1157.53 2 579.266 0 0.0 -1 6713 3 580.296 1 580.296 0 0.0 33 6723 2 581.425 1 581.425 0 0.0 34 6724 2 582.15 1 582.15 0 0.0 56 6725 3 583.509 1 583.509 0 0.0 81 6731 3 582.593 1 582.593 0 0.0 -1 6733 2 583.271 1 583.271 0 0.0 -1 6736 6 584.205 1 584.205 0 0.0 114 6737 23 586.189 1 586.189 0 0.0 20 6739 2 585.327 1 585.327 0 0.0 58 6742 2 1169.85 2 585.423 0 0.0 228 6746 3 587.234 1 587.234 0 0.0 -1 6748 2 587.548 1 587.548 0 0.0 -1 6751 4 588.245 1 588.245 0 0.0 -1 6755 4 589.134 1 589.134 0 0.0 58 6758 3 589.163 1 589.163 0 0.0 127 6759 4 590.234 1 590.234 0 0.0 -1 6762 12 591.936 1 591.936 0 0.0 20 6765 4 592.345 1 592.345 0 0.0 58 6766 3 1184.66 2 592.831 0 0.0 -1 6767 2 594.452 1 594.452 0 0.0 -1 6768 5 1191.63 2 596.317 0 0.0 -1 6770 2 596.436 1 596.436 0 0.0 34 6773 3 597.263 1 597.263 0 0.0 -1 6774 4 597.305 1 597.305 0 0.0 284 6776 7 598.319 1 598.319 0 0.0 -1 6778 14 598.658 1 598.658 0 0.0 34 CCMSLIB00003135964 6778.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.741147 13686.0 0.0 1299.54 6.0 0.778992 598.658 1.0 temp/specs_ms.mgf6778 1.0 Spectral Match to Decapropylene glycol from NIST14 ESI Q-TOF Isolated Data from Karly Nisson Data deposited by fevargas M+H 599.437 0.0 1.0 29038991 3.0 Positive GNPS-NIST14-MATCHES 599.437 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135964 6784 10 600.515 1 600.515 0 0.0 20 CCMSLIB00012254917 6784.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.877715 9707.58 0.0 78.2674 6.0 0.0469971 600.515 1.0 temp/specs_ms.mgf6784 1.0 Polidocanol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 600.468 582.434 1.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO """InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3""" ONJQDTZCDSESIW-UHFFFAOYSA-N 1.0 Positive PRIVATE-LIB 600.468 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H62O10 ONJQDTZCDSESIW-UHFFFAOYSA-N ONJQDTZCDSESIW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254917 6785 3 601.247 1 601.247 0 0.0 119 6787 3 601.338 1 601.338 0 0.0 -1 6788 2 1202.69 2 601.847 0 0.0 -1 6789 5 603.212 1 603.212 0 0.0 58 6792 2 603.512 1 603.512 0 0.0 -1 6799 2 606.348 1 606.348 0 0.0 58 6800 3 607.954 1 607.954 0 0.0 -1 6801 5 1213.57 2 607.283 0 0.0 34 6803 3 607.309 1 607.309 0 0.0 74 6805 5 608.385 1 608.385 0 0.0 20 CCMSLIB00004698561 6805.0 specs_ms.mgf MONA.mgf 0.878284 4993.85 0.0 1715.66 7.0 1.04199 608.385 1.0 temp/specs_ms.mgf6805 1.0 dehydroxynocardamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF007498 [M+Na]+ 607.343 0.0 1.0 O=C1CCC(O)=NCCCCCN=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN1O InChI=1S/C27H48N6O8/c34-22-10-11-23(35)29-18-6-2-8-20-32(40)27(39)15-13-25(37)31-19-7-3-9-21-33(41)26(38)14-12-24(36)30-17-5-1-4-16-28-22/h40-41H,1-21H2,(H,28,34)(H,29,35)(H,30,36)(H,31,37) 3.0 positive MONA 607.343 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H48N6O8 ABHHIGWFFMCQOC-UHFFFAOYSA-N ABHHIGWFFMCQOC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004698561 6806 5 610.184 1 610.184 0 0.0 67 CCMSLIB00005436263 6806.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.817951 4766.93 0.0 0.0 9.0 0.0 610.184 1.0 temp/specs_ms.mgf6806 1.0 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Lysate Dorrestein lfnothias M+H 610.184 0.0 0.0 3.0 Positive GNPS-LIBRARY 610.184 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436263 6809 2 611.303 1 611.303 0 0.0 284 6810 5 612.345 1 612.345 0 0.0 81 6812 2 613.353 1 613.353 0 0.0 56 6813 3 613.34 1 613.34 0 0.0 -1 6816 3 613.416 1 613.416 0 0.0 -1 6817 19 615.618 1 615.618 0 0.0 20 CCMSLIB00012911704 6817.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.828949 18303.5 0.0 1845.41 10.0 1.13397 615.618 1.0 temp/specs_ms.mgf6817 1.0 lagodeoxycholic-acid_butyryl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 614.484 631.492 1.0 CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]32)C1 InChI=1S/C37H65N3O5/c1-6-10-35(43)45-28-17-18-36(4)27(23-28)12-13-29-31-15-14-30(37(31,5)33(24-32(29)36)44-26(3)41)25(2)11-16-34(42)40-22-8-7-20-39-21-9-19-38/h25,27-33,39H,6-24,38H2,1-5H3,(H,40,42)/t25-,27-,28-,29+,30-,31+,32+,33-,36+,37-/m1/s1 InChI=1S/C37H65N3O5/c1-6-10-35(43)45-28-17-18-36(4)27(23-28)12-13-29-31-15-14-30(37(31,5)33(24-32(29)36)44-26(3)41)25(2)11-16-34(42)40-22-8-7-20-39-21-9-19-38/h25,27-33,39H,6-24,38H2,1-5H3,(H,40,42)/t25-,27-,28-,29+,30-,31+,32+,33-,36+,37-/m1/s1 [M+H-H2O]+ 1.0 Positive CMMC-LIBRARY 614.484 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H65N3O5 VQZOYSILBIOVOE-QFXORQGSSA-N VQZOYSILBIOVOE Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012911704 6818 3 614.265 1 614.265 0 0.0 -1 6820 20 616.292 1 616.292 0 0.0 34 6823 2 616.177 1 616.177 0 0.0 -1 6824 2 617.528 1 617.528 0 0.0 27 6826 2 618.349 1 618.349 0 0.0 58 6827 3 619.244 1 619.244 0 0.0 -1 6829 5 620.364 1 620.364 0 0.0 58 6830 3 620.365 1 620.365 0 0.0 -1 6831 8 621.821 1 621.821 0 0.0 20 6832 2 1242.43 2 621.714 0 0.0 -1 6837 2 622.218 1 622.218 0 0.0 182 6838 2 1243.61 2 622.304 0 0.0 -1 6842 2 1869.39 3 623.798 0 0.0 2 6844 3 1872.98 3 624.994 0 0.0 -1 6845 7 626.202 1 626.202 0 0.0 114 6846 2 625.319 1 625.319 0 0.0 284 6849 3 1250.7 2 625.849 0 0.0 -1 6853 5 628.194 1 628.194 0 0.0 67 CCMSLIB00005435823 6853.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.948082 4963.4 0.0 3.20626 18.0 0.00201416 628.194 1.0 temp/specs_ms.mgf6853 1.0 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0.0 3.0 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 6854 4 628.427 1 628.427 0 0.0 1 6855 11 630.047 1 630.047 0 0.0 20 CCMSLIB00012926081 6855.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.77453 10860.3 0.0 2461.41 8.0 1.547 630.047 1.0 temp/specs_ms.mgf6855 1.0 ursodeoxycholic-acid_pentanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 3; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 628.5 645.508 1.0 CCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C38H67N3O5/c1-6-7-11-35(44)46-29-16-18-37(4)28(24-29)25-33(45-27(3)42)36-31-14-13-30(38(31,5)19-17-32(36)37)26(2)12-15-34(43)41-23-9-8-21-40-22-10-20-39/h26,28-33,36,40H,6-25,39H2,1-5H3,(H,41,43)/t26-,28+,29-,30-,31+,32+,33+,36+,37+,38-/m1/s1 InChI=1S/C38H67N3O5/c1-6-7-11-35(44)46-29-16-18-37(4)28(24-29)25-33(45-27(3)42)36-31-14-13-30(38(31,5)19-17-32(36)37)26(2)12-15-34(43)41-23-9-8-21-40-22-10-20-39/h26,28-33,36,40H,6-25,39H2,1-5H3,(H,41,43)/t26-,28+,29-,30-,31+,32+,33+,36+,37+,38-/m1/s1 [M+H-H2O]+ 1.0 Positive CMMC-LIBRARY 628.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C38H67N3O5 DOYBDMGLIHAMBD-LWRGDOFUSA-N DOYBDMGLIHAMBD Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012926081 6860 3 630.259 1 630.259 0 0.0 47 6863 12 630.442 1 630.442 0 0.0 1 6865 10 632.438 1 632.438 0 0.0 20 6871 5 634.875 1 634.875 0 0.0 135 6872 2 635.336 1 635.336 0 0.0 161 6873 12 636.143 1 636.143 0 0.0 20 CCMSLIB00012249708 6873.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.709814 11724.4 0.0 2665.26 7.0 1.69098 636.143 1.0 temp/specs_ms.mgf6873 1.0 Nonoxynol-9 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 634.452 616.419 1.0 CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 """InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3""" FBWNMEQMRUMQSO-UHFFFAOYSA-N 1.0 Positive PRIVATE-LIB 634.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H60O10 FBWNMEQMRUMQSO-UHFFFAOYSA-N FBWNMEQMRUMQSO Organic oxygen compounds Organooxygen compounds Ethers Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249708 6878 3 1271.95 2 636.475 0 0.0 34 6883 2 638.302 1 638.302 0 0.0 33 6887 2 639.468 1 639.468 0 0.0 34 6891 2 1927.44 3 643.145 0 0.0 -1 6896 3 643.239 1 643.239 0 0.0 -1 6899 3 643.31 1 643.31 0 0.0 41 6902 12 644.404 1 644.404 0 0.0 20 CCMSLIB00012902604 6902.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.856131 11547.3 0.0 141.201 6.0 0.0910034 644.404 1.0 temp/specs_ms.mgf6902 1.0 hyodeoxycholic-acid_nonanoyl-chloride_hex-5-ynoic-acid-[Bile-acid] (known structural isomers: 5; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 644.495 626.455 1.0 C#CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(=O)CCCCCCCC)C[C@@H]12 InChI=1S/C39H62O6/c1-6-8-10-11-12-14-16-36(42)44-28-21-23-39(5)32-22-24-38(4)30(27(3)17-20-35(40)41)18-19-31(38)29(32)26-34(33(39)25-28)45-37(43)15-13-9-7-2/h2,27-34H,6,8-26H2,1,3-5H3,(H,40,41)/t27-,28-,29+,30-,31+,32+,33+,34+,38-,39-/m1/s1 InChI=1S/C39H62O6/c1-6-8-10-11-12-14-16-36(42)44-28-21-23-39(5)32-22-24-38(4)30(27(3)17-20-35(40)41)18-19-31(38)29(32)26-34(33(39)25-28)45-37(43)15-13-9-7-2/h2,27-34H,6,8-26H2,1,3-5H3,(H,40,41)/t27-,28-,29+,30-,31+,32+,33+,34+,38-,39-/m1/s1 [M+NH4]+ 1.0 Positive CMMC-LIBRARY 644.495 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 SYZNLFRQNPZJCZ-OFNHTICFSA-N SYZNLFRQNPZJCZ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012902604 6903 3 1285.93 2 643.465 0 0.0 228 6907 3 1294.66 2 647.832 0 0.0 -1 6913 4 649.354 1 649.354 0 0.0 125 6915 2 1302.69 2 651.846 0 0.0 -1 6918 5 652.411 1 652.411 0 0.0 20 6919 3 1306.64 2 653.821 0 0.0 175 6920 2 654.479 1 654.479 0 0.0 -1 6923 8 656.632 1 656.632 0 0.0 34 6924 3 657.319 1 657.319 0 0.0 -1 6925 2 657.366 1 657.366 0 0.0 -1 6928 15 659.664 1 659.664 0 0.0 20 CCMSLIB00012935086 6928.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.851609 14629.3 0.0 1752.43 7.0 1.15399 659.664 1.0 temp/specs_ms.mgf6928 1.0 beta-muricholic-acid_hexanoyl-chloride_acetyl-chloride_N1-(3-aminopropyl)butane-1,4-diamine-[Bile-acid] (known structural isomers: 20; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-H2O]+ 658.51 675.519 1.0 CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](O)[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCCCNCCCN)CC[C@@H]12 InChI=1S/C39H69N3O6/c1-6-7-8-12-34(45)48-28-17-19-39(5)31-18-20-38(4)29(26(2)13-16-33(44)42-24-10-9-22-41-23-11-21-40)14-15-30(38)35(31)37(47-27(3)43)36(46)32(39)25-28/h26,28-32,35-37,41,46H,6-25,40H2,1-5H3,(H,42,44)/t26-,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m1/s1 InChI=1S/C39H69N3O6/c1-6-7-8-12-34(45)48-28-17-19-39(5)31-18-20-38(4)29(26(2)13-16-33(44)42-24-10-9-22-41-23-11-21-40)14-15-30(38)35(31)37(47-27(3)43)36(46)32(39)25-28/h26,28-32,35-37,41,46H,6-25,40H2,1-5H3,(H,42,44)/t26-,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m1/s1 [M+H-H2O]+ 1.0 Positive CMMC-LIBRARY 658.51 UPDATE-SINGLE-ANNOTATED-GOLD Gold C39H69N3O6 OIZFGNCFUNNGLV-GWTAAKTASA-N OIZFGNCFUNNGLV Steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012935086 6929 3 1971.0 3 657.667 0 0.0 -1 6930 3 1317.68 2 659.339 0 0.0 -1 6931 3 1318.66 2 659.832 0 0.0 -1 6935 2 1985.48 3 662.493 0 0.0 2 6936 2 1985.48 3 662.493 0 0.0 -1 6940 5 663.453 1 663.453 0 0.0 128 CCMSLIB00012976323 6940.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.839606 4915.49 0.0 1.47194 7.0 0.000976562 663.453 1.0 temp/specs_ms.mgf6940 1.0 isoursocholic-acid_3-methylbut-2-enoyl-chloride_butyryl-chloride_4-aminobutanoic-acid-[Bile-acid] (known structural isomers: 185; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+NH4]+ 663.454 645.424 1.0 CCCC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCCC(=O)O)CC[C@H]3[C@H]12 InChI=1S/C37H59NO8/c1-7-9-33(43)46-29-20-24-19-25(45-34(44)18-22(2)3)15-16-36(24,5)28-21-30(39)37(6)26(12-13-27(37)35(28)29)23(4)11-14-31(40)38-17-8-10-32(41)42/h18,23-30,35,39H,7-17,19-21H2,1-6H3,(H,38,40)(H,41,42)/t23-,24+,25+,26-,27+,28+,29+,30+,35+,36+,37-/m1/s1 InChI=1S/C37H59NO8/c1-7-9-33(43)46-29-20-24-19-25(45-34(44)18-22(2)3)15-16-36(24,5)28-21-30(39)37(6)26(12-13-27(37)35(28)29)23(4)11-14-31(40)38-17-8-10-32(41)42/h18,23-30,35,39H,7-17,19-21H2,1-6H3,(H,38,40)(H,41,42)/t23-,24+,25+,26-,27+,28+,29+,30+,35+,36+,37-/m1/s1 [M+NH4]+ 1.0 Positive CMMC-LIBRARY 663.454 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H59NO8 DOVXNIAAQWCVEN-GZJWRFAVSA-N DOVXNIAAQWCVEN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012976323 6941 3 664.171 1 664.171 0 0.0 -1 6942 8 665.906 1 665.906 0 0.0 20 6943 4 665.35 1 665.35 0 0.0 125 6944 4 1329.98 2 665.492 0 0.0 34 6945 3 666.333 1 666.333 0 0.0 33 6947 3 668.366 1 668.366 0 0.0 56 6948 2 669.18 1 669.18 0 0.0 -1 6951 19 674.187 1 674.187 0 0.0 34 6952 16 674.409 1 674.409 0 0.0 20 6954 2 1354.77 2 677.884 0 0.0 -1 6956 4 678.507 1 678.507 0 0.0 -1 6957 10 680.298 1 680.298 0 0.0 20 6962 5 681.203 1 681.203 0 0.0 -1 6963 5 680.48 1 680.48 0 0.0 128 CCMSLIB00012890782 6963.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.802633 4690.39 0.0 0.0 7.0 0.0 680.48 1.0 temp/specs_ms.mgf6963 1.0 cholic_acid_L-isoleucine_L-valine_Acetic-anhydride (known structural isomers: 2; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein abubakerpatan [M+NH4]+ 680.48 662.451 1.0 CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@H](C(=O)O)C(C)C InChI=1S/C37H62N2O8/c1-9-20(4)33(34(44)39-32(19(2)3)35(45)46)38-30(43)13-10-21(5)25-11-12-26-31-27(18-29(42)37(25,26)8)36(7)15-14-24(47-22(6)40)16-23(36)17-28(31)41/h19-21,23-29,31-33,41-42H,9-18H2,1-8H3,(H,38,43)(H,39,44)(H,45,46)/t20-,21+,23-,24+,25+,26-,27-,28+,29-,31-,32-,33-,36-,37+/m0/s1 InChI=1S/C37H62N2O8/c1-9-20(4)33(34(44)39-32(19(2)3)35(45)46)38-30(43)13-10-21(5)25-11-12-26-31-27(18-29(42)37(25,26)8)36(7)15-14-24(47-22(6)40)16-23(36)17-28(31)41/h19-21,23-29,31-33,41-42H,9-18H2,1-8H3,(H,38,43)(H,39,44)(H,45,46)/t20-,21+,23-,24+,25+,26-,27-,28+,29-,31-,32-,33-,36-,37+/m0/s1 [M+NH4]+ 1.0 Positive CMMC-LIBRARY 680.48 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H62N2O8 COOHXXJCJYZVDV-XWQNBPRNSA-N COOHXXJCJYZVDV Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012890782 6969 4 685.435 1 685.435 0 0.0 -1 6972 4 686.468 1 686.468 0 0.0 1 6976 10 688.484 1 688.484 0 0.0 1 6977 4 688.499 1 688.499 0 0.0 58 6978 6 688.52 1 688.52 0 0.0 20 6983 3 691.362 1 691.362 0 0.0 -1 6984 3 1384.79 2 692.897 0 0.0 -1 6985 3 693.454 1 693.454 0 0.0 -1 6986 3 1386.52 2 693.761 0 0.0 -1 6988 2 694.24 1 694.24 0 0.0 -1 6989 5 694.74 1 694.74 0 0.0 -1 6990 3 696.263 1 696.263 0 0.0 89 6991 5 696.437 1 696.437 0 0.0 20 6992 2 697.509 1 697.509 0 0.0 34 6993 3 699.44 1 699.44 0 0.0 -1 6994 3 700.247 1 700.247 0 0.0 56 6998 3 1401.69 2 701.344 0 0.0 -1 7005 5 702.213 1 702.213 0 0.0 67 CCMSLIB00004696491 7005.0 specs_ms.mgf MONA.mgf 0.873838 4876.1 0.0 1609.39 13.0 1.13196 702.213 1.0 temp/specs_ms.mgf7005 1.0 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005428 [M+K]+ 703.345 0.0 1.0 COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43) 3.0 positive MONA 703.345 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C36H56O11 SFZVDNKTWPZIJG-UHFFFAOYSA-N SFZVDNKTWPZIJG Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696491 7006 8 703.755 1 703.755 0 0.0 20 7007 4 2106.57 3 702.857 0 0.0 135 7010 3 706.34 1 706.34 0 0.0 -1 7011 3 707.32 1 707.32 0 0.0 -1 7012 4 710.126 1 710.126 0 0.0 20 7013 10 708.511 1 708.511 0 0.0 128 CCMSLIB00012938884 7013.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.823615 9872.45 0.0 1.46447 6.0 0.0010376 708.511 1.0 temp/specs_ms.mgf7013 1.0 3a,7a,12a-C23-amine-stearoyl-chloride_fumaroyl-dichloride (known structural isomers: 5; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Abubaker Patan [M+H-3H2O]+ 708.512 761.536 1.0 CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)/C=C/C(=O)Cl)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCN)CC[C@@H]12 InChI=1S/C45H76ClNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41(50)52-34-25-27-44(3)33(29-34)30-38(53-42(51)24-23-40(46)49)43-36-22-21-35(32(2)26-28-47)45(36,4)39(48)31-37(43)44/h23-24,32-39,43,48H,5-22,25-31,47H2,1-4H3/b24-23+/t32-,33+,34-,35-,36+,37+,38-,39+,43+,44+,45-/m1/s1 InChI=1S/C45H76ClNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41(50)52-34-25-27-44(3)33(29-34)30-38(53-42(51)24-23-40(46)49)43-36-22-21-35(32(2)26-28-47)45(36,4)39(48)31-37(43)44/h23-24,32-39,43,48H,5-22,25-31,47H2,1-4H3/b24-23+/t32-,33+,34-,35-,36+,37+,38-,39+,43+,44+,45-/m1/s1 [M+H-3H2O]+ 1.0 Positive CMMC-LIBRARY 708.512 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H76ClNO6 HEPCTZOATWAIAA-KPPPNXNVSA-N HEPCTZOATWAIAA Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012938884 7014 3 1416.73 2 708.866 0 0.0 -1 7015 3 1418.78 2 709.889 0 0.0 -1 7016 7 714.597 1 714.597 0 0.0 34 7020 9 718.462 1 718.462 0 0.0 20 7021 4 721.506 1 721.506 0 0.0 164 7022 4 2166.6 3 722.867 0 0.0 -1 7027 5 724.468 1 724.468 0 0.0 300 7029 3 726.244 1 726.244 0 0.0 29 7030 2 2178.84 3 726.945 0 0.0 -1 7031 2 729.498 1 729.498 0 0.0 -1 7032 3 731.274 1 731.274 0 0.0 -1 7033 13 732.54 1 732.54 0 0.0 34 CCMSLIB00006678021 7033.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.733985 12835.9 0.0 2700.59 6.0 1.97296 732.54 1.0 temp/specs_ms.mgf7033 1.0 DGTS (34:5) LC-ESI Orbitrap Other S Ding Su Ding M+H 730.567 730.56 1.0 3.0 Positive GNPS-LIBRARY 730.567 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678021 7038 5 736.542 1 736.542 0 0.0 164 7040 3 740.324 1 740.324 0 0.0 -1 7041 5 740.464 1 740.464 0 0.0 20 7044 2 743.394 1 743.394 0 0.0 -1 7045 4 744.51 1 744.51 0 0.0 1 7047 8 746.526 1 746.526 0 0.0 1 7048 7 747.969 1 747.969 0 0.0 20 7049 3 747.304 1 747.304 0 0.0 -1 7051 2 1504.12 2 752.558 0 0.0 34 7053 3 1505.74 2 753.369 0 0.0 175 7056 2 755.551 1 755.551 0 0.0 34 7058 2 1515.83 2 758.415 0 0.0 -1 7060 6 760.227 1 760.227 0 0.0 29 7061 6 762.737 1 762.737 0 0.0 20 7066 2 1526.75 2 763.874 0 0.0 -1 7068 3 764.331 1 764.331 0 0.0 -1 7074 4 772.578 1 772.578 0 0.0 34 7078 3 1545.74 2 773.371 0 0.0 -1 7080 3 776.232 1 776.232 0 0.0 67 CCMSLIB00005435824 7080.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.876756 2860.12 0.0 2.59478 13.0 0.00201416 776.232 1.0 temp/specs_ms.mgf7080 1.0 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0.0 3.0 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 7083 3 1562.16 2 781.578 0 0.0 34 7085 5 784.49 1 784.49 0 0.0 20 7086 11 790.581 1 790.581 0 0.0 34 7088 2 792.567 1 792.567 0 0.0 -1 7091 3 1590.8 2 795.901 0 0.0 -1 7092 2 802.552 1 802.552 0 0.0 1 7094 8 804.568 1 804.568 0 0.0 1 7095 2 806.666 1 806.666 0 0.0 -1 7096 2 2418.37 3 806.791 0 0.0 -1 7098 2 810.948 1 810.948 0 0.0 -1 7099 4 1620.2 2 810.599 0 0.0 34 7100 5 1621.41 2 811.205 0 0.0 -1 7102 2 1631.76 2 816.382 0 0.0 -1 7105 3 1633.83 2 817.416 0 0.0 -1 7108 3 828.516 1 828.516 0 0.0 300 7110 2 830.619 1 830.619 0 0.0 34 7112 3 1678.24 2 839.62 0 0.0 -1 7116 6 848.623 1 848.623 0 0.0 34 7117 2 1696.59 2 848.797 0 0.0 -1 7124 3 861.472 1 861.472 0 0.0 -1 7125 5 862.609 1 862.609 0 0.0 228 7126 3 866.314 1 866.314 0 0.0 89 7128 2 1745.86 2 873.428 0 0.0 -1 7130 3 873.435 1 873.435 0 0.0 312 7135 2 888.661 1 888.661 0 0.0 34 7136 2 1779.0 2 890.0 0 0.0 -1 7139 2 902.411 1 902.411 0 0.0 -1 7143 2 906.672 1 906.672 0 0.0 34 7144 2 920.651 1 920.651 0 0.0 228 7148 3 1863.88 2 932.442 0 0.0 -1 7149 3 1876.86 2 938.93 0 0.0 -1 7150 3 1880.05 2 940.525 0 0.0 -1 7151 2 964.712 1 964.712 0 0.0 34 7153 2 978.693 1 978.693 0 0.0 228 7160 5 1037.33 1 1037.33 0 0.0 69 7161 3 2108.9 2 1054.95 0 0.0 186 7164 2 2165.08 2 1083.04 0 0.0 -1 7165 3 2295.0 2 1148.0 0 0.0 186 nf_output/networking/pairs_with_components.tsv0000644000000000017500000013711715006473637020300 0ustar rootCLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ 5712 6602 1 0.9685 -114.068 6286 6602 1 0.9694 -58.042 6330 6602 1 0.9625 -56.026 6602 6976 1 0.974 -118.099 6602 6676 1 0.9736 -2.015 6602 7045 1 0.9711 -174.125 6602 7047 1 0.9708 -176.141 6602 6863 1 0.9688 -60.057 6602 7094 1 0.9678 -234.183 6602 6972 1 0.9636 -116.083 5691 6286 1 0.966 -58.041 5712 6286 1 0.9661 -56.026 6286 6976 1 0.9713 -176.141 6286 6676 1 0.9712 -60.057 6286 6854 1 0.9701 -116.084 6286 6330 1 0.9699 -2.016 6286 6972 1 0.9596 -174.125 6286 7094 1 0.9579 -292.225 5712 6330 1 0.9835 -58.042 6330 6976 1 0.9843 -174.125 6330 7047 1 0.9833 -232.167 6330 6863 1 0.9809 -116.083 6330 6676 1 0.9784 -58.041 6330 7094 1 0.9781 -290.209 6330 7045 1 0.9623 -230.151 5712 6972 1 0.9559 -230.151 6676 6972 1 0.9702 -114.068 6854 6972 1 0.9517 -58.041 6863 6972 1 0.9638 -56.026 6972 6976 1 0.969 -2.016 6972 7047 1 0.9631 -60.058 6972 7045 1 0.9608 -58.042 6972 7094 1 0.9578 -118.1 5712 7047 1 0.979 -290.209 6676 7047 1 0.9843 -174.126 6863 7047 1 0.9867 -116.084 6976 7047 1 0.9929 -58.042 7045 7047 1 0.9681 -2.016 7047 7094 1 0.9903 -58.042 7047 7092 1 0.9601 -56.026 5712 6676 1 0.9809 -116.083 6676 6976 1 0.986 -116.084 6676 7094 1 0.9841 -232.168 6676 6863 1 0.9837 -58.042 6676 7045 1 0.9709 -172.11 5712 6863 1 0.9814 -174.125 5712 6976 1 0.9811 -232.167 5712 7094 1 0.9797 -348.251 5712 7045 1 0.9633 -288.193 6863 6976 1 0.9865 -58.042 6976 7094 1 0.9892 -116.084 6976 7045 1 0.9662 -56.026 6863 7094 1 0.9841 -174.126 6863 7045 1 0.9622 -114.068 7045 7094 1 0.9769 -60.058 6842 6935 2 0.7682 -38.695 197 782 3 0.8577 -51.987 782 1281 3 0.8221 -30.017 782 1251 3 0.8131 -28.038 2293 3113 3 0.8432 -26.02 2293 4196 3 0.833 -65.969 2293 4514 3 0.8239 -80.052 2293 3515 3 0.8123 -40.018 2293 3182 3 0.8099 -28.016 656 1189 3 0.8016 -38.195 805 974 3 0.8448 -12.008 805 1189 3 0.8328 -24.01 805 2205 3 0.8274 -52.022 805 995 3 0.8148 -13.994 805 1524 3 0.8109 -38.019 3959 4331 3 0.8592 -15.992 3959 4273 3 0.8209 -14.002 3959 4004 3 0.819 -1.983 995 1281 3 0.8562 -14.006 1281 3113 3 0.8512 -54.021 1281 2675 3 0.8334 -38.033 1281 3038 3 0.8181 -52.032 1281 3864 3 0.8076 -78.049 1281 2726 3 0.8019 -40.021 2180 3372 3 0.8639 -43.902 2626 3372 3 0.8026 -29.9 2675 3372 3 0.8555 -27.907 2986 3372 3 0.8838 -15.896 3113 3372 3 0.8398 -11.919 3372 3864 3 0.8633 -12.109 3372 3896 3 0.8385 -14.114 755 945 3 0.8076 -13.995 945 2986 3 0.817 -68.034 995 2986 3 0.8137 -64.05 2180 2986 3 0.8988 -28.006 2205 2986 3 0.8505 -26.022 2626 2986 3 0.8828 -14.004 2986 3038 3 0.8899 -1.988 2986 3896 3 0.8736 -30.01 2986 3864 3 0.8544 -28.005 197 1524 3 0.845 -92.023 974 1524 3 0.8743 -26.011 1189 1524 3 0.8233 -14.009 1524 2205 3 0.8771 -14.003 1524 2180 3 0.8151 -12.019 1524 3319 3 0.8142 -53.999 974 2626 3 0.8293 -52.032 2205 2626 3 0.8817 -12.018 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0.000 0.7340 0.000 0.000 74 866 -77.049 0.000 0.7082 0.000 0.000 86 261 -30.000 0.000 0.8988 0.000 0.000 86 750 -68.003 0.000 0.7510 0.000 0.000 86 328 -39.969 0.000 0.7426 0.000 0.000 91 546 -50.034 0.000 0.7440 0.000 0.000 91 328 -37.950 0.000 0.7329 0.000 0.000 93 782 -67.980 0.000 0.7329 0.000 0.000 93 656 -55.812 0.000 0.7283 0.000 0.000 93 562 -52.016 0.000 0.7161 0.000 0.000 104 193 -14.016 0.000 0.8148 0.000 0.000 107 108 0.000 0.000 0.7284 0.000 0.000 119 1483 -104.030 0.000 0.7440 0.000 0.000 119 197 -14.017 0.000 0.7317 0.000 0.000 119 179 -10.021 0.000 0.7188 0.000 0.000 119 805 -68.021 0.000 0.7131 0.000 0.000 127 5040 -227.096 0.000 0.8089 0.000 0.000 127 2470 -125.072 0.000 0.8050 0.000 0.000 127 4801 -217.049 0.000 0.7544 0.000 0.000 127 1185 -91.594 0.000 0.7511 0.000 0.000 127 1333 -97.078 0.000 0.7447 0.000 0.000 127 4707 -209.094 0.000 0.7418 0.000 0.000 128 302 -27.855 0.000 0.9238 0.000 0.000 128 227 -17.549 0.000 0.7928 0.000 0.000 129 661 -53.657 0.000 0.7028 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0.000 1625 6059 -186.540 0.000 0.8155 0.000 0.000 1625 6470 -244.406 0.000 0.7294 0.000 0.000 1625 6778 -302.415 0.000 0.7289 0.000 0.000 1625 7094 -508.325 0.000 0.7197 0.000 0.000 1625 7047 -450.283 0.000 0.7155 0.000 0.000 1625 6863 -334.199 0.000 0.7050 0.000 0.000 1625 6923 -360.389 0.000 0.7049 0.000 0.000 1625 2255 -12.960 0.000 0.7038 0.000 0.000 1625 6680 -278.173 0.000 0.7027 0.000 0.000 1630 1676 0.007 0.000 0.7878 0.000 0.000 1632 7012 -413.006 0.000 0.7172 0.000 0.000 1632 5274 -132.311 0.000 0.7055 0.000 0.000 1634 1686 0.038 0.000 0.7054 0.000 0.000 1635 1643 0.000 0.000 0.8411 0.000 0.000 1635 1657 0.000 0.000 0.7808 0.000 0.000 1635 5552 -148.037 0.000 0.7230 0.000 0.000 1635 1676 0.000 0.000 0.7025 0.000 0.000 1642 1657 0.000 0.000 0.7381 0.000 0.000 1643 1657 0.000 0.000 0.7661 0.000 0.000 1676 3228 -43.957 0.000 0.7120 0.000 0.000 1677 1686 0.018 0.000 0.7375 0.000 0.000 1747 3181 -41.036 0.000 0.7837 0.000 0.000 1747 6956 -381.133 0.000 0.7612 0.000 0.000 1747 2792 -29.906 0.000 0.7611 0.000 0.000 1747 4430 -87.962 0.000 0.7467 0.000 0.000 1747 5253 -130.482 0.000 0.7401 0.000 0.000 1747 3163 -39.863 0.000 0.7122 0.000 0.000 1753 3689 -59.990 0.000 0.7164 0.000 0.000 1753 6448 -236.011 0.000 0.7026 0.000 0.000 1773 1844 -0.001 0.000 0.7057 0.000 0.000 1810 1844 0.000 0.000 0.7486 0.000 0.000 1810 2368 -13.979 0.000 0.7273 0.000 0.000 1876 4434 -86.037 0.000 0.8018 0.000 0.000 1876 5969 -172.073 0.000 0.7253 0.000 0.000 1887 2593 -18.010 0.000 0.8862 0.000 0.000 1887 3329 -46.042 0.000 0.8482 0.000 0.000 1889 2466 -13.959 0.000 0.7515 0.000 0.000 1893 2456 -13.979 0.000 0.7209 0.000 0.000 1904 5282 -130.029 0.000 0.7924 0.000 0.000 1904 2470 -13.979 0.000 0.7324 0.000 0.000 1910 2486 -16.721 0.000 0.8559 0.000 0.000 1910 5326 -131.550 0.000 0.7231 0.000 0.000 1911 4995 -113.008 0.000 0.7340 0.000 0.000 1911 2792 -26.911 0.000 0.7083 0.000 0.000 1911 2336 -12.994 0.000 0.7048 0.000 0.000 2004 5340 -132.079 0.000 0.9545 0.000 0.000 2004 6014 -176.105 0.000 0.9453 0.000 0.000 2004 4475 -88.053 0.000 0.9412 0.000 0.000 2004 6248 -203.597 0.000 0.9264 0.000 0.000 2004 6355 -220.131 0.000 0.9211 0.000 0.000 2004 6581 -264.157 0.000 0.9153 0.000 0.000 2004 6805 -308.184 0.000 0.9105 0.000 0.000 2004 6918 -352.210 0.000 0.9031 0.000 0.000 2004 6991 -396.236 0.000 0.8965 0.000 0.000 2004 5407 -138.180 0.000 0.8946 0.000 0.000 2004 6177 -196.220 0.000 0.8921 0.000 0.000 2004 7027 -424.267 0.000 0.8873 0.000 0.000 2004 7041 -440.263 0.000 0.8871 0.000 0.000 2004 5854 -168.188 0.000 0.8871 0.000 0.000 2004 4087 -70.902 0.000 0.8850 0.000 0.000 2004 6281 -212.107 0.000 0.8806 0.000 0.000 2004 6052 -182.923 0.000 0.8796 0.000 0.000 2004 2820 -26.740 0.000 0.8709 0.000 0.000 2004 6902 -344.203 0.000 0.8706 0.000 0.000 2004 4116 -71.785 0.000 0.8679 0.000 0.000 2004 6762 -291.735 0.000 0.8662 0.000 0.000 2004 6957 -380.097 0.000 0.8622 0.000 0.000 2004 6928 -359.463 0.000 0.8602 0.000 0.000 2004 5833 -168.165 0.000 0.8546 0.000 0.000 2004 5656 -154.040 0.000 0.8486 0.000 0.000 2004 5708 -159.454 0.000 0.8483 0.000 0.000 2004 5162 -124.012 0.000 0.8432 0.000 0.000 2004 6855 -329.846 0.000 0.8361 0.000 0.000 2004 7020 -418.261 0.000 0.8310 0.000 0.000 2004 4762 -103.909 0.000 0.8202 0.000 0.000 2004 3236 -43.775 0.000 0.8141 0.000 0.000 2004 5172 -123.513 0.000 0.8065 0.000 0.000 2004 6138 -189.783 0.000 0.8045 0.000 0.000 2004 4616 -94.151 0.000 0.8008 0.000 0.000 2004 3679 -57.034 0.000 0.7956 0.000 0.000 2004 4285 -79.046 0.000 0.7952 0.000 0.000 2004 3439 -48.521 0.000 0.7914 0.000 0.000 2004 4546 -95.741 0.000 0.7911 0.000 0.000 2004 3090 -35.021 0.000 0.7897 0.000 0.000 2004 5367 -135.179 0.000 0.7823 0.000 0.000 2004 4846 -110.852 0.000 0.7814 0.000 0.000 2004 4376 -83.371 0.000 0.7808 0.000 0.000 2004 4547 -92.547 0.000 0.7781 0.000 0.000 2004 5663 -152.193 0.000 0.7656 0.000 0.000 2004 5104 -123.543 0.000 0.7604 0.000 0.000 2004 4591 -93.063 0.000 0.7562 0.000 0.000 2004 6831 -321.620 0.000 0.7557 0.000 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7085 -36.521 0.000 0.9331 0.000 0.000 7048 7088 -44.598 0.000 0.9078 0.000 0.000 7048 7061 -14.768 0.000 0.9066 0.000 0.000 7048 7095 -58.697 0.000 0.8947 0.000 0.000 7048 7108 -80.547 0.000 0.8899 0.000 0.000 7051 7099 -58.041 0.000 0.8812 0.000 0.000 7056 7074 -17.027 0.000 0.9002 0.000 0.000 7061 7095 -43.929 0.000 0.8984 0.000 0.000 7061 7088 -29.830 0.000 0.8739 0.000 0.000 7061 7085 -21.753 0.000 0.8384 0.000 0.000 7061 7108 -65.779 0.000 0.8115 0.000 0.000 7074 7110 -58.041 0.000 0.7958 0.000 0.000 7085 7108 -44.026 0.000 0.9330 0.000 0.000 7085 7088 -8.077 0.000 0.8203 0.000 0.000 7085 7095 -22.176 0.000 0.7746 0.000 0.000 7086 7116 -58.042 0.000 0.9765 0.000 0.000 7086 7094 -13.987 0.000 0.9140 0.000 0.000 7086 7125 -72.028 0.000 0.8188 0.000 0.000 7086 7110 -40.038 0.000 0.7690 0.000 0.000 7088 7095 -14.099 0.000 0.7897 0.000 0.000 7088 7108 -35.949 0.000 0.7339 0.000 0.000 7092 7094 -2.016 0.000 0.9505 0.000 0.000 7094 7116 -44.055 0.000 0.7839 0.000 0.000 7094 7125 -58.041 0.000 0.7682 0.000 0.000 7095 7108 -21.850 0.000 0.7474 0.000 0.000 7099 7151 -154.109 0.000 0.7295 0.000 0.000 7110 7135 -58.042 0.000 0.8470 0.000 0.000 7110 7116 -18.004 0.000 0.7816 0.000 0.000 7116 7143 -58.049 0.000 0.8771 0.000 0.000 7116 7144 -72.028 0.000 0.8635 0.000 0.000 7116 7151 -116.089 0.000 0.7034 0.000 0.000 7125 7144 -58.042 0.000 0.9187 0.000 0.000 7125 7153 -116.084 0.000 0.9002 0.000 0.000 7135 7143 -18.011 0.000 0.7334 0.000 0.000 7144 7153 -58.042 0.000 0.8981 0.000 0.000 7161 7165 -93.050 0.000 0.9035 0.000 0.000 nf_output/networking/clustersummary_with_groups.tsv0000644000000000017500000017575015006473531021411 0ustar rootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean 1 17 153.433 1 153.433 0 0.0 2 5 151.098 1 151.098 0 0.0 3 2 153.091 1 153.091 0 0.0 5 2 154.992 1 154.992 0 0.0 8 10 158.085 1 158.085 0 0.0 10 4 158.995 1 158.995 0 0.0 11 28 161.065 1 161.065 0 0.0 14 4 161.132 1 161.132 0 0.0 15 20 162.994 1 162.994 0 0.0 16 2 163.109 1 163.109 0 0.0 17 167 163.098 1 163.098 0 0.0 18 2 163.99 1 163.99 0 0.0 21 31 164.118 1 164.118 0 0.0 22 11 165.113 1 165.113 0 0.0 23 5 165.991 1 165.991 0 0.0 25 6 166.122 1 166.122 0 0.0 27 6 332.143 2 166.571 0 0.0 28 46 167.116 1 167.116 0 0.0 30 11 167.148 1 167.148 0 0.0 32 4 167.154 1 167.154 0 0.0 33 5 167.154 1 167.154 0 0.0 34 12 169.097 1 169.097 0 0.0 35 2 168.057 1 168.057 0 0.0 37 9 169.134 1 169.134 0 0.0 38 2 170.091 1 170.091 0 0.0 39 3 170.117 1 170.117 0 0.0 40 25 171.065 1 171.065 0 0.0 42 2 172.17 1 172.17 0 0.0 43 2 172.169 1 172.169 0 0.0 45 3 173.078 1 173.078 0 0.0 47 5 174.128 1 174.128 0 0.0 50 2 174.957 1 174.957 0 0.0 51 14 176.098 1 176.098 0 0.0 52 4 176.057 1 176.057 0 0.0 53 35 176.118 1 176.118 0 0.0 54 10 176.972 1 176.972 0 0.0 55 7 177.136 1 177.136 0 0.0 56 4 177.091 1 177.091 0 0.0 58 3 178.123 1 178.123 0 0.0 60 5 178.952 1 178.952 0 0.0 61 137 179.093 1 179.093 0 0.0 63 8 179.127 1 179.127 0 0.0 64 7 179.152 1 179.152 0 0.0 67 56 181.105 1 181.105 0 0.0 68 5 181.845 1 181.845 0 0.0 70 2 181.121 1 181.121 0 0.0 72 7 181.122 1 181.122 0 0.0 73 3 181.122 1 181.122 0 0.0 74 15 181.157 1 181.157 0 0.0 76 4 182.081 1 182.081 0 0.0 77 2 182.19 1 182.19 0 0.0 78 113 183.046 1 183.046 0 0.0 80 5 183.095 1 183.095 0 0.0 85 11 183.101 1 183.101 0 0.0 86 3 183.101 1 183.101 0 0.0 87 2 184.054 1 184.054 0 0.0 88 4 184.097 1 184.097 0 0.0 90 4 184.112 1 184.112 0 0.0 91 20 185.12 1 185.12 0 0.0 92 75 185.019 1 185.019 0 0.0 93 13 185.12 1 185.12 0 0.0 101 2 185.117 1 185.117 0 0.0 103 3 185.985 1 185.985 0 0.0 104 5 186.185 1 186.185 0 0.0 106 10 186.959 1 186.959 0 0.0 107 16 187.05 1 187.05 0 0.0 108 11 187.05 1 187.05 0 0.0 119 2 187.096 1 187.096 0 0.0 121 3 188.037 1 188.037 0 0.0 122 2 188.071 1 188.071 0 0.0 123 18 188.092 1 188.092 0 0.0 127 3 188.128 1 188.128 0 0.0 128 18 189.59 1 189.59 0 0.0 129 82 189.113 1 189.113 0 0.0 130 3 189.127 1 189.127 0 0.0 133 3 190.05 1 190.05 0 0.0 137 109 190.108 1 190.108 0 0.0 139 3 190.979 1 190.979 0 0.0 140 4 191.129 1 191.129 0 0.0 141 10 191.085 1 191.085 0 0.0 142 3 191.085 1 191.085 0 0.0 143 44 191.175 1 191.175 0 0.0 144 48 193.48 1 193.48 0 0.0 146 7 191.162 1 191.162 0 0.0 147 103 192.124 1 192.124 0 0.0 149 7 192.138 1 192.138 0 0.0 150 3 193.072 1 193.072 0 0.0 151 8 193.138 1 193.138 0 0.0 152 3 193.159 1 193.159 0 0.0 153 121 194.117 1 194.117 0 0.0 154 2 194.092 1 194.092 0 0.0 155 79 194.117 1 194.117 0 0.0 158 5 194.129 1 194.129 0 0.0 161 15 194.14 1 194.14 0 0.0 162 4 195.052 1 195.052 0 0.0 163 29 195.118 1 195.118 0 0.0 164 3 195.062 1 195.062 0 0.0 165 8 195.136 1 195.136 0 0.0 166 4 195.138 1 195.138 0 0.0 167 4 195.138 1 195.138 0 0.0 168 5 195.138 1 195.138 0 0.0 170 3 195.174 1 195.174 0 0.0 171 13 195.949 1 195.949 0 0.0 172 5 195.993 1 195.993 0 0.0 173 2 196.133 1 196.133 0 0.0 176 98 197.14 1 197.14 0 0.0 177 78 197.128 1 197.128 0 0.0 178 3 197.117 1 197.117 0 0.0 179 2 197.117 1 197.117 0 0.0 180 2 197.19 1 197.19 0 0.0 181 3 394.179 2 197.589 0 0.0 182 2 198.149 1 198.149 0 0.0 183 2 198.149 1 198.149 0 0.0 184 10 198.6 1 198.6 0 0.0 185 391 199.155 1 199.155 0 0.0 186 160 199.154 1 199.154 0 0.0 187 5 199.152 1 199.152 0 0.0 188 3 199.146 1 199.146 0 0.0 189 5 200.107 1 200.107 0 0.0 190 4 200.139 1 200.139 0 0.0 191 4 200.165 1 200.165 0 0.0 192 6 200.201 1 200.201 0 0.0 193 8 200.201 1 200.201 0 0.0 196 2 201.069 1 201.069 0 0.0 197 8 201.113 1 201.113 0 0.0 198 2 201.112 1 201.112 0 0.0 200 2 202.107 1 202.107 0 0.0 201 181 202.108 1 202.108 0 0.0 208 11 204.841 1 204.841 0 0.0 209 4 203.034 1 203.034 0 0.0 210 30 203.12 1 203.12 0 0.0 211 3 203.139 1 203.139 0 0.0 212 7 204.736 1 204.736 0 0.0 213 5 204.121 1 204.121 0 0.0 214 16 204.098 1 204.098 0 0.0 215 5 204.102 1 204.102 0 0.0 217 2 204.123 1 204.123 0 0.0 218 3 204.124 1 204.124 0 0.0 220 7 205.088 1 205.088 0 0.0 221 4 205.072 1 205.072 0 0.0 223 79 206.14 1 206.14 0 0.0 224 3 206.154 1 206.154 0 0.0 225 5 207.017 1 207.017 0 0.0 226 128 207.032 1 207.032 0 0.0 227 93 207.139 1 207.139 0 0.0 228 3 207.149 1 207.149 0 0.0 229 8 207.144 1 207.144 0 0.0 230 21 207.158 1 207.158 0 0.0 233 2 208.054 1 208.054 0 0.0 237 41 209.004 1 209.004 0 0.0 240 2 209.138 1 209.138 0 0.0 241 11 209.139 1 209.139 0 0.0 242 8 209.154 1 209.154 0 0.0 243 30 209.188 1 209.188 0 0.0 249 2 210.17 1 210.17 0 0.0 250 587 211.142 1 211.142 0 0.0 251 89 211.143 1 211.143 0 0.0 252 29 211.141 1 211.141 0 0.0 253 183 211.144 1 211.144 0 0.0 254 2 211.133 1 211.133 0 0.0 255 13 211.152 1 211.152 0 0.0 258 2 212.164 1 212.164 0 0.0 260 5 213.081 1 213.081 0 0.0 261 5 213.101 1 213.101 0 0.0 262 2 213.087 1 213.087 0 0.0 263 7 213.121 1 213.121 0 0.0 264 17 215.737 1 215.737 0 0.0 265 4 213.148 1 213.148 0 0.0 266 2 213.148 1 213.148 0 0.0 268 23 213.281 1 213.281 0 0.0 269 10 214.074 1 214.074 0 0.0 270 12 214.084 1 214.084 0 0.0 272 8 214.976 1 214.976 0 0.0 273 232 215.117 1 215.117 0 0.0 274 2 215.102 1 215.102 0 0.0 275 9 215.118 1 215.118 0 0.0 276 35 215.118 1 215.118 0 0.0 286 6 215.126 1 215.126 0 0.0 287 5 215.128 1 215.128 0 0.0 289 2 215.175 1 215.175 0 0.0 290 2 216.11 1 216.11 0 0.0 291 2 216.196 1 216.196 0 0.0 292 9 433.439 2 217.219 0 0.0 293 169 217.117 1 217.117 0 0.0 294 2 217.105 1 217.105 0 0.0 295 4 217.105 1 217.105 0 0.0 298 2 217.119 1 217.119 0 0.0 299 5 217.128 1 217.128 0 0.0 300 17 218.918 1 218.918 0 0.0 301 5 217.159 1 217.159 0 0.0 302 23 217.445 1 217.445 0 0.0 303 2 218.139 1 218.139 0 0.0 304 2 218.139 1 218.139 0 0.0 306 10 219.105 1 219.105 0 0.0 307 10 219.191 1 219.191 0 0.0 308 4 219.138 1 219.138 0 0.0 310 8 219.211 1 219.211 0 0.0 311 4 219.972 1 219.972 0 0.0 312 5 220.083 1 220.083 0 0.0 313 3 220.118 1 220.118 0 0.0 314 4 220.133 1 220.133 0 0.0 315 136 221.098 1 221.098 0 0.0 316 3 221.096 1 221.096 0 0.0 318 7 221.153 1 221.153 0 0.0 319 3 221.153 1 221.153 0 0.0 320 101 222.968 1 222.968 0 0.0 321 2 222.135 1 222.135 0 0.0 325 4 223.069 1 223.069 0 0.0 326 134 223.099 1 223.099 0 0.0 328 79 223.07 1 223.07 0 0.0 333 8 223.063 1 223.063 0 0.0 337 2 223.063 1 223.063 0 0.0 343 2 223.063 1 223.063 0 0.0 345 4 223.064 1 223.064 0 0.0 352 11 223.064 1 223.064 0 0.0 359 7 223.093 1 223.093 0 0.0 373 10 223.988 1 223.988 0 0.0 374 23 224.063 1 224.063 0 0.0 378 3 449.781 2 225.39 0 0.0 379 87 226.929 1 226.929 0 0.0 382 3 449.115 2 225.057 0 0.0 383 37 226.046 1 226.046 0 0.0 384 6 226.699 1 226.699 0 0.0 385 4 225.196 1 225.196 0 0.0 395 2 226.064 1 226.064 0 0.0 397 10 226.816 1 226.816 0 0.0 398 72 226.882 1 226.882 0 0.0 400 4 227.039 1 227.039 0 0.0 401 13 227.022 1 227.022 0 0.0 413 2 227.022 1 227.022 0 0.0 447 6 227.16 1 227.16 0 0.0 449 8 227.098 1 227.098 0 0.0 450 2 227.128 1 227.128 0 0.0 451 8 227.709 1 227.709 0 0.0 452 3 227.148 1 227.148 0 0.0 453 8 227.156 1 227.156 0 0.0 454 2 227.164 1 227.164 0 0.0 456 2 227.175 1 227.175 0 0.0 457 5 454.143 2 227.571 0 0.0 458 4 228.086 1 228.086 0 0.0 460 69 228.294 1 228.294 0 0.0 461 5 228.159 1 228.159 0 0.0 462 4 228.425 1 228.425 0 0.0 463 2 228.232 1 228.232 0 0.0 485 2 228.232 1 228.232 0 0.0 492 2 229.079 1 229.079 0 0.0 493 3 229.135 1 229.135 0 0.0 495 19 229.25 1 229.25 0 0.0 496 2 229.142 1 229.142 0 0.0 498 6 230.428 1 230.428 0 0.0 499 2 229.143 1 229.143 0 0.0 500 2 229.143 1 229.143 0 0.0 502 3 229.195 1 229.195 0 0.0 503 16 230.144 1 230.144 0 0.0 504 5 230.175 1 230.175 0 0.0 505 2 230.175 1 230.175 0 0.0 509 29 230.248 1 230.248 0 0.0 510 5 230.89 1 230.89 0 0.0 511 24 231.141 1 231.141 0 0.0 513 4 231.179 1 231.179 0 0.0 514 2 231.135 1 231.135 0 0.0 517 2 231.138 1 231.138 0 0.0 524 16 233.115 1 233.115 0 0.0 527 25 235.088 1 235.088 0 0.0 529 3 233.162 1 233.162 0 0.0 530 3 233.128 1 233.128 0 0.0 531 3 233.149 1 233.149 0 0.0 532 6 233.153 1 233.153 0 0.0 535 16 239.394 1 239.394 0 0.0 536 113 234.097 1 234.097 0 0.0 541 3 234.134 1 234.134 0 0.0 542 2 234.149 1 234.149 0 0.0 545 5 234.162 1 234.162 0 0.0 546 110 235.154 1 235.154 0 0.0 547 11 235.167 1 235.167 0 0.0 548 4 469.255 2 235.127 0 0.0 549 3 235.133 1 235.133 0 0.0 550 3 235.148 1 235.148 0 0.0 551 87 236.431 1 236.431 0 0.0 555 4 471.321 2 236.16 0 0.0 559 18 236.938 1 236.938 0 0.0 560 6 237.071 1 237.071 0 0.0 562 37 237.136 1 237.136 0 0.0 563 3 237.119 1 237.119 0 0.0 564 4 237.135 1 237.135 0 0.0 570 4 237.148 1 237.148 0 0.0 571 3 237.148 1 237.148 0 0.0 572 2 237.148 1 237.148 0 0.0 573 9 237.173 1 237.173 0 0.0 574 2 237.185 1 237.185 0 0.0 576 2 237.185 1 237.185 0 0.0 577 14 237.221 1 237.221 0 0.0 578 3 238.093 1 238.093 0 0.0 580 3 238.098 1 238.098 0 0.0 584 6 238.201 1 238.201 0 0.0 587 8 238.216 1 238.216 0 0.0 590 34 239.127 1 239.127 0 0.0 592 17 239.375 1 239.375 0 0.0 595 69 240.445 1 240.445 0 0.0 632 2 239.095 1 239.095 0 0.0 652 4 239.137 1 239.137 0 0.0 653 10 239.143 1 239.143 0 0.0 654 4 240.14 1 240.14 0 0.0 656 13 240.932 1 240.932 0 0.0 658 2 240.181 1 240.181 0 0.0 659 2 240.181 1 240.181 0 0.0 660 3 241.089 1 241.089 0 0.0 661 8 242.77 1 242.77 0 0.0 662 2 241.143 1 241.143 0 0.0 663 17 241.174 1 241.174 0 0.0 664 5 241.178 1 241.178 0 0.0 665 2 241.18 1 241.18 0 0.0 667 7 241.18 1 241.18 0 0.0 671 5 241.884 1 241.884 0 0.0 674 15 242.13 1 242.13 0 0.0 675 4 242.175 1 242.175 0 0.0 676 7 242.281 1 242.281 0 0.0 679 5 243.088 1 243.088 0 0.0 680 2 243.134 1 243.134 0 0.0 681 91 245.125 1 245.125 0 0.0 682 3 243.195 1 243.195 0 0.0 683 6 244.093 1 244.093 0 0.0 684 5 244.19 1 244.19 0 0.0 687 789 245.128 1 245.128 0 0.0 688 6 245.099 1 245.099 0 0.0 690 2 246.17 1 246.17 0 0.0 691 4 246.17 1 246.17 0 0.0 693 6 246.243 1 246.243 0 0.0 694 3 492.153 2 246.576 0 0.0 695 7 247.12 1 247.12 0 0.0 696 2 247.14 1 247.14 0 0.0 697 2 247.154 1 247.154 0 0.0 698 5 247.166 1 247.166 0 0.0 700 3 247.206 1 247.206 0 0.0 701 2 247.227 1 247.227 0 0.0 704 4 248.091 1 248.091 0 0.0 712 4 248.9 1 248.9 0 0.0 713 93 249.159 1 249.159 0 0.0 715 10 249.229 1 249.229 0 0.0 716 3 249.123 1 249.123 0 0.0 717 4 249.123 1 249.123 0 0.0 720 5 249.124 1 249.124 0 0.0 721 5 249.135 1 249.135 0 0.0 723 5 249.154 1 249.154 0 0.0 729 34 250.681 1 250.681 0 0.0 730 61 252.253 1 252.253 0 0.0 731 41 252.788 1 252.788 0 0.0 734 4 250.112 1 250.112 0 0.0 746 8 250.216 1 250.216 0 0.0 747 3 250.987 1 250.987 0 0.0 749 4 251.047 1 251.047 0 0.0 750 11 251.104 1 251.104 0 0.0 751 11 251.17 1 251.17 0 0.0 752 9 251.097 1 251.097 0 0.0 755 27 251.132 1 251.132 0 0.0 758 2 251.151 1 251.151 0 0.0 763 4 251.192 1 251.192 0 0.0 765 15 251.185 1 251.185 0 0.0 768 5 502.323 2 251.661 0 0.0 769 2 252.072 1 252.072 0 0.0 773 2 252.217 1 252.217 0 0.0 775 3 252.217 1 252.217 0 0.0 781 5 252.243 1 252.243 0 0.0 782 13 253.1 1 253.1 0 0.0 784 8 255.186 1 255.186 0 0.0 785 17 254.236 1 254.236 0 0.0 786 22 253.178 1 253.178 0 0.0 789 2 253.169 1 253.169 0 0.0 792 58 253.935 1 253.935 0 0.0 793 5 253.18 1 253.18 0 0.0 794 22 253.285 1 253.285 0 0.0 801 8 255.089 1 255.089 0 0.0 803 2 255.055 1 255.055 0 0.0 804 5 255.084 1 255.084 0 0.0 805 5 255.117 1 255.117 0 0.0 809 4 255.161 1 255.161 0 0.0 810 2 255.159 1 255.159 0 0.0 815 5 255.195 1 255.195 0 0.0 817 2 255.195 1 255.195 0 0.0 818 3 255.944 1 255.944 0 0.0 819 3 256.1 1 256.1 0 0.0 820 2 256.108 1 256.108 0 0.0 821 2 256.112 1 256.112 0 0.0 822 2 256.154 1 256.154 0 0.0 823 2 256.155 1 256.155 0 0.0 836 10 256.263 1 256.263 0 0.0 837 3 257.103 1 257.103 0 0.0 840 2 257.121 1 257.121 0 0.0 842 2 257.138 1 257.138 0 0.0 843 2 257.15 1 257.15 0 0.0 844 2 257.15 1 257.15 0 0.0 846 2 257.172 1 257.172 0 0.0 847 2 257.175 1 257.175 0 0.0 848 4 257.19 1 257.19 0 0.0 849 5 257.211 1 257.211 0 0.0 850 2 257.211 1 257.211 0 0.0 851 2 257.247 1 257.247 0 0.0 852 3 515.331 2 258.165 0 0.0 859 2 258.206 1 258.206 0 0.0 860 3 258.206 1 258.206 0 0.0 864 2 258.206 1 258.206 0 0.0 866 2 258.206 1 258.206 0 0.0 868 2 258.206 1 258.206 0 0.0 872 17 258.279 1 258.279 0 0.0 873 47 259.105 1 259.105 0 0.0 874 45 259.096 1 259.096 0 0.0 875 11 259.117 1 259.117 0 0.0 876 74 259.108 1 259.108 0 0.0 878 2 259.154 1 259.154 0 0.0 882 7 259.205 1 259.205 0 0.0 884 2 518.309 2 259.654 0 0.0 887 6 260.498 1 260.498 0 0.0 895 7 260.201 1 260.201 0 0.0 896 5 260.222 1 260.222 0 0.0 897 4 261.057 1 261.057 0 0.0 898 4 261.104 1 261.104 0 0.0 900 7 261.126 1 261.126 0 0.0 901 2 261.114 1 261.114 0 0.0 902 5 261.142 1 261.142 0 0.0 903 15 261.217 1 261.217 0 0.0 904 67 264.375 1 264.375 0 0.0 906 18 262.763 1 262.763 0 0.0 913 2 262.165 1 262.165 0 0.0 915 6 262.216 1 262.216 0 0.0 916 7 263.21 1 263.21 0 0.0 917 21 263.137 1 263.137 0 0.0 918 35 263.133 1 263.133 0 0.0 919 3 263.092 1 263.092 0 0.0 921 2 263.096 1 263.096 0 0.0 922 3 263.096 1 263.096 0 0.0 923 2 263.096 1 263.096 0 0.0 924 7 263.118 1 263.118 0 0.0 926 8 263.163 1 263.163 0 0.0 933 2 264.122 1 264.122 0 0.0 934 2 264.122 1 264.122 0 0.0 936 6 264.163 1 264.163 0 0.0 942 3 265.125 1 265.125 0 0.0 943 3 265.097 1 265.097 0 0.0 945 54 265.127 1 265.127 0 0.0 946 14 265.111 1 265.111 0 0.0 950 3 265.139 1 265.139 0 0.0 960 144 268.186 1 268.186 0 0.0 965 2 266.099 1 266.099 0 0.0 966 3 266.107 1 266.107 0 0.0 967 2 266.138 1 266.138 0 0.0 968 7 266.857 1 266.857 0 0.0 969 2 266.172 1 266.172 0 0.0 973 3 532.223 2 266.611 0 0.0 974 26 267.125 1 267.125 0 0.0 979 3 267.133 1 267.133 0 0.0 981 6 267.145 1 267.145 0 0.0 983 7 267.172 1 267.172 0 0.0 985 2 267.195 1 267.195 0 0.0 991 8 268.154 1 268.154 0 0.0 992 3 268.19 1 268.19 0 0.0 993 2 268.212 1 268.212 0 0.0 994 6 268.889 1 268.889 0 0.0 995 17 269.111 1 269.111 0 0.0 999 4 270.693 1 270.693 0 0.0 1001 9 270.984 1 270.984 0 0.0 1002 6 269.211 1 269.211 0 0.0 1003 4 269.211 1 269.211 0 0.0 1004 6 270.849 1 270.849 0 0.0 1009 6 270.282 1 270.282 0 0.0 1010 4 271.128 1 271.128 0 0.0 1011 4 271.085 1 271.085 0 0.0 1012 2 271.086 1 271.086 0 0.0 1014 2 271.107 1 271.107 0 0.0 1015 8 271.153 1 271.153 0 0.0 1018 2 271.169 1 271.169 0 0.0 1024 26 271.391 1 271.391 0 0.0 1025 3 271.179 1 271.179 0 0.0 1026 7 273.094 1 273.094 0 0.0 1027 2 271.19 1 271.19 0 0.0 1028 2 271.226 1 271.226 0 0.0 1031 8 271.916 1 271.916 0 0.0 1033 7 272.19 1 272.19 0 0.0 1035 5 272.201 1 272.201 0 0.0 1038 2 272.221 1 272.221 0 0.0 1039 2 272.221 1 272.221 0 0.0 1041 3 272.229 1 272.229 0 0.0 1048 2 272.222 1 272.222 0 0.0 1054 3 272.258 1 272.258 0 0.0 1055 3 272.258 1 272.258 0 0.0 1061 6 273.167 1 273.167 0 0.0 1066 2 273.169 1 273.169 0 0.0 1067 2 273.181 1 273.181 0 0.0 1071 5 273.188 1 273.188 0 0.0 1072 2 273.967 1 273.967 0 0.0 1075 3 273.185 1 273.185 0 0.0 1076 2 273.185 1 273.185 0 0.0 1080 2 273.253 1 273.253 0 0.0 1082 3 274.077 1 274.077 0 0.0 1083 3 274.165 1 274.165 0 0.0 1085 3 274.191 1 274.191 0 0.0 1092 2 274.201 1 274.201 0 0.0 1100 91 274.274 1 274.274 0 0.0 1108 2 275.106 1 275.106 0 0.0 1109 4 275.11 1 275.11 0 0.0 1117 3 275.14 1 275.14 0 0.0 1119 5 275.155 1 275.155 0 0.0 1124 2 275.164 1 275.164 0 0.0 1125 2 275.167 1 275.167 0 0.0 1126 2 275.189 1 275.189 0 0.0 1127 96 278.259 1 278.259 0 0.0 1128 3 275.2 1 275.2 0 0.0 1129 8 275.2 1 275.2 0 0.0 1134 10 275.638 1 275.638 0 0.0 1135 2 275.221 1 275.221 0 0.0 1136 7 276.108 1 276.108 0 0.0 1137 22 276.119 1 276.119 0 0.0 1140 7 277.113 1 277.113 0 0.0 1141 6 551.309 2 276.154 0 0.0 1148 2 277.019 1 277.019 0 0.0 1149 3 277.103 1 277.103 0 0.0 1152 28 277.134 1 277.134 0 0.0 1154 2 277.118 1 277.118 0 0.0 1158 2 277.128 1 277.128 0 0.0 1166 4 277.168 1 277.168 0 0.0 1170 42 279.098 1 279.098 0 0.0 1174 30 279.159 1 279.159 0 0.0 1177 2 277.179 1 277.179 0 0.0 1181 5 277.201 1 277.201 0 0.0 1183 3 278.139 1 278.139 0 0.0 1184 3 278.139 1 278.139 0 0.0 1185 5 279.722 1 279.722 0 0.0 1187 14 279.611 1 279.611 0 0.0 1189 39 279.127 1 279.127 0 0.0 1190 8 279.091 1 279.091 0 0.0 1192 3 279.112 1 279.112 0 0.0 1197 19 279.16 1 279.16 0 0.0 1198 3 279.133 1 279.133 0 0.0 1199 6 279.152 1 279.152 0 0.0 1200 40 281.049 1 281.049 0 0.0 1201 6 279.134 1 279.134 0 0.0 1204 3 279.134 1 279.134 0 0.0 1206 12 280.852 1 280.852 0 0.0 1207 3 279.135 1 279.135 0 0.0 1208 3 279.136 1 279.136 0 0.0 1215 4 279.171 1 279.171 0 0.0 1216 77 281.991 1 281.991 0 0.0 1217 5 279.202 1 279.202 0 0.0 1218 2 280.806 1 280.806 0 0.0 1219 5 280.136 1 280.136 0 0.0 1221 2 280.19 1 280.19 0 0.0 1229 18 281.096 1 281.096 0 0.0 1230 6 281.127 1 281.127 0 0.0 1232 144 281.051 1 281.051 0 0.0 1242 4 281.099 1 281.099 0 0.0 1251 9 281.138 1 281.138 0 0.0 1252 4 281.159 1 281.159 0 0.0 1253 5 281.153 1 281.153 0 0.0 1261 12 282.753 1 282.753 0 0.0 1264 2 282.118 1 282.118 0 0.0 1265 3 282.144 1 282.144 0 0.0 1266 2 282.133 1 282.133 0 0.0 1267 7 563.307 2 282.153 0 0.0 1271 2 282.185 1 282.185 0 0.0 1272 2 282.191 1 282.191 0 0.0 1277 3 282.279 1 282.279 0 0.0 1278 5 282.91 1 282.91 0 0.0 1280 3 283.078 1 283.078 0 0.0 1281 13 283.117 1 283.117 0 0.0 1285 2 565.343 2 283.171 0 0.0 1286 20 283.95 1 283.95 0 0.0 1287 18 283.669 1 283.669 0 0.0 1290 3 283.19 1 283.19 0 0.0 1296 3 283.479 1 283.479 0 0.0 1299 6 566.195 2 283.597 0 0.0 1300 4 567.267 2 284.133 0 0.0 1301 3 284.134 1 284.134 0 0.0 1302 5 284.979 1 284.979 0 0.0 1303 2 284.184 1 284.184 0 0.0 1312 7 284.295 1 284.295 0 0.0 1313 2 284.295 1 284.295 0 0.0 1318 6 285.123 1 285.123 0 0.0 1323 6 285.111 1 285.111 0 0.0 1333 3 285.206 1 285.206 0 0.0 1334 2 285.205 1 285.205 0 0.0 1336 3 286.686 1 286.686 0 0.0 1337 7 286.96 1 286.96 0 0.0 1338 10 285.29 1 285.29 0 0.0 1342 11 573.115 2 287.057 0 0.0 1361 3 286.237 1 286.237 0 0.0 1363 2 286.237 1 286.237 0 0.0 1384 3 287.069 1 287.069 0 0.0 1385 4 287.125 1 287.125 0 0.0 1388 2 288.33 1 288.33 0 0.0 1392 2 287.164 1 287.164 0 0.0 1394 18 288.019 1 288.019 0 0.0 1396 3 287.2 1 287.2 0 0.0 1397 72 290.633 1 290.633 0 0.0 1398 6 287.983 1 287.983 0 0.0 1402 2 287.233 1 287.233 0 0.0 1403 6 287.48 1 287.48 0 0.0 1404 4 287.921 1 287.921 0 0.0 1405 6 287.889 1 287.889 0 0.0 1410 4 288.195 1 288.195 0 0.0 1411 11 288.21 1 288.21 0 0.0 1429 12 288.277 1 288.277 0 0.0 1430 2 288.253 1 288.253 0 0.0 1434 2 288.253 1 288.253 0 0.0 1441 12 289.054 1 289.054 0 0.0 1444 2 289.089 1 289.089 0 0.0 1445 4 289.089 1 289.089 0 0.0 1450 2 289.134 1 289.134 0 0.0 1452 3 289.12 1 289.12 0 0.0 1455 4 289.176 1 289.176 0 0.0 1456 2 289.143 1 289.143 0 0.0 1457 2 289.146 1 289.146 0 0.0 1461 8 289.188 1 289.188 0 0.0 1470 7 289.322 1 289.322 0 0.0 1475 2 289.248 1 289.248 0 0.0 1476 4 289.889 1 289.889 0 0.0 1477 3 290.045 1 290.045 0 0.0 1478 2 290.171 1 290.171 0 0.0 1479 4 290.196 1 290.196 0 0.0 1480 3 290.269 1 290.269 0 0.0 1481 28 291.143 1 291.143 0 0.0 1482 7 291.125 1 291.125 0 0.0 1483 4 291.126 1 291.126 0 0.0 1485 3 291.135 1 291.135 0 0.0 1489 2 581.319 2 291.159 0 0.0 1491 3 291.173 1 291.173 0 0.0 1493 9 291.251 1 291.251 0 0.0 1496 2 291.214 1 291.214 0 0.0 1506 10 293.044 1 293.044 0 0.0 1508 3 292.501 1 292.501 0 0.0 1510 5 291.24 1 291.24 0 0.0 1515 6 292.808 1 292.808 0 0.0 1516 3 582.303 2 291.651 0 0.0 1518 3 292.085 1 292.085 0 0.0 1519 3 292.118 1 292.118 0 0.0 1520 4 292.211 1 292.211 0 0.0 1522 2 292.227 1 292.227 0 0.0 1523 6 584.205 2 292.602 0 0.0 1524 22 293.136 1 293.136 0 0.0 1525 19 293.137 1 293.137 0 0.0 1526 8 293.106 1 293.106 0 0.0 1528 4 293.135 1 293.135 0 0.0 1529 3 293.135 1 293.135 0 0.0 1530 2 293.179 1 293.179 0 0.0 1531 6 293.147 1 293.147 0 0.0 1532 4 294.918 1 294.918 0 0.0 1533 2 293.15 1 293.15 0 0.0 1538 3 293.153 1 293.153 0 0.0 1541 2 293.174 1 293.174 0 0.0 1551 2 293.174 1 293.174 0 0.0 1552 2 293.174 1 293.174 0 0.0 1554 3 585.371 2 293.185 0 0.0 1569 5 294.116 1 294.116 0 0.0 1571 3 294.154 1 294.154 0 0.0 1575 3 294.238 1 294.238 0 0.0 1576 4 294.227 1 294.227 0 0.0 1585 62 294.939 1 294.939 0 0.0 1599 32 295.12 1 295.12 0 0.0 1600 189 297.073 1 297.073 0 0.0 1601 4 295.664 1 295.664 0 0.0 1602 12 295.178 1 295.178 0 0.0 1605 22 297.058 1 297.058 0 0.0 1606 3 295.164 1 295.164 0 0.0 1608 3 295.169 1 295.169 0 0.0 1610 34 297.07 1 297.07 0 0.0 1611 104 296.705 1 296.705 0 0.0 1612 6 295.19 1 295.19 0 0.0 1613 6 295.206 1 295.206 0 0.0 1616 3 295.226 1 295.226 0 0.0 1618 3 296.135 1 296.135 0 0.0 1619 2 296.161 1 296.161 0 0.0 1620 11 297.325 1 297.325 0 0.0 1621 5 591.359 2 296.179 0 0.0 1625 9 296.243 1 296.243 0 0.0 1629 72 297.093 1 297.093 0 0.0 1630 28 297.089 1 297.089 0 0.0 1631 6 297.231 1 297.231 0 0.0 1632 8 297.12 1 297.12 0 0.0 1634 63 297.12 1 297.12 0 0.0 1635 6 297.082 1 297.082 0 0.0 1638 3 297.082 1 297.082 0 0.0 1642 11 297.082 1 297.082 0 0.0 1643 4 297.082 1 297.082 0 0.0 1649 3 297.082 1 297.082 0 0.0 1657 6 297.082 1 297.082 0 0.0 1674 2 297.082 1 297.082 0 0.0 1676 4 297.082 1 297.082 0 0.0 1677 3 297.1 1 297.1 0 0.0 1686 2 297.082 1 297.082 0 0.0 1729 2 297.083 1 297.083 0 0.0 1744 6 297.189 1 297.189 0 0.0 1747 7 297.374 1 297.374 0 0.0 1753 2 298.222 1 298.222 0 0.0 1764 3 298.346 1 298.346 0 0.0 1773 3 298.346 1 298.346 0 0.0 1793 2 298.346 1 298.346 0 0.0 1810 3 298.347 1 298.347 0 0.0 1844 2 298.347 1 298.347 0 0.0 1876 3 299.11 1 299.11 0 0.0 1880 3 299.153 1 299.153 0 0.0 1887 2 299.185 1 299.185 0 0.0 1888 6 299.2 1 299.2 0 0.0 1889 2 299.221 1 299.221 0 0.0 1891 5 299.2 1 299.2 0 0.0 1893 8 299.2 1 299.2 0 0.0 1896 2 299.201 1 299.201 0 0.0 1903 3 299.254 1 299.254 0 0.0 1904 3 299.221 1 299.221 0 0.0 1910 4 598.319 2 299.659 0 0.0 1911 43 300.369 1 300.369 0 0.0 2004 8 300.201 1 300.201 0 0.0 2013 2 300.217 1 300.217 0 0.0 2061 2 301.147 1 301.147 0 0.0 2064 3 301.18 1 301.18 0 0.0 2065 3 601.367 2 301.183 0 0.0 2066 82 305.65 1 305.65 0 0.0 2068 8 301.285 1 301.285 0 0.0 2070 5 302.071 1 302.071 0 0.0 2071 3 302.084 1 302.084 0 0.0 2072 13 302.155 1 302.155 0 0.0 2073 8 603.387 2 302.193 0 0.0 2076 2 302.196 1 302.196 0 0.0 2077 3 302.196 1 302.196 0 0.0 2078 2 302.196 1 302.196 0 0.0 2083 5 302.211 1 302.211 0 0.0 2102 2 302.269 1 302.269 0 0.0 2103 13 302.305 1 302.305 0 0.0 2104 5 303.135 1 303.135 0 0.0 2108 3 303.137 1 303.137 0 0.0 2109 6 304.118 1 304.118 0 0.0 2111 2 304.165 1 304.165 0 0.0 2120 3 304.212 1 304.212 0 0.0 2122 3 304.235 1 304.235 0 0.0 2129 14 304.297 1 304.297 0 0.0 2130 3 304.284 1 304.284 0 0.0 2132 3 304.284 1 304.284 0 0.0 2133 96 304.299 1 304.299 0 0.0 2136 12 304.299 1 304.299 0 0.0 2164 2 304.3 1 304.3 0 0.0 2177 4 608.385 2 304.692 0 0.0 2179 5 305.081 1 305.081 0 0.0 2180 38 305.155 1 305.155 0 0.0 2192 5 305.174 1 305.174 0 0.0 2194 3 305.174 1 305.174 0 0.0 2195 24 306.562 1 306.562 0 0.0 2198 2 305.247 1 305.247 0 0.0 2199 3 306.163 1 306.163 0 0.0 2200 2 306.29 1 306.29 0 0.0 2201 3 613.159 2 307.079 0 0.0 2202 3 307.097 1 307.097 0 0.0 2203 2 307.112 1 307.112 0 0.0 2204 3 307.114 1 307.114 0 0.0 2205 38 307.139 1 307.139 0 0.0 2206 9 308.901 1 308.901 0 0.0 2207 3 307.13 1 307.13 0 0.0 2213 3 307.132 1 307.132 0 0.0 2214 35 309.812 1 309.812 0 0.0 2215 3 307.177 1 307.177 0 0.0 2216 3 307.166 1 307.166 0 0.0 2217 4 307.168 1 307.168 0 0.0 2222 16 307.48 1 307.48 0 0.0 2224 16 307.221 1 307.221 0 0.0 2226 3 307.189 1 307.189 0 0.0 2229 2 307.189 1 307.189 0 0.0 2239 3 307.19 1 307.19 0 0.0 2244 2 308.113 1 308.113 0 0.0 2247 2 308.258 1 308.258 0 0.0 2248 3 308.259 1 308.259 0 0.0 2253 3 616.309 2 308.654 0 0.0 2254 13 309.123 1 309.123 0 0.0 2255 37 309.203 1 309.203 0 0.0 2257 3 309.135 1 309.135 0 0.0 2263 3 309.169 1 309.169 0 0.0 2264 5 309.173 1 309.173 0 0.0 2280 2 309.205 1 309.205 0 0.0 2283 2 309.206 1 309.206 0 0.0 2284 2 309.208 1 309.208 0 0.0 2285 4 618.339 2 309.669 0 0.0 2286 3 618.361 2 309.68 0 0.0 2287 2 310.111 1 310.111 0 0.0 2290 2 311.031 1 311.031 0 0.0 2291 2 311.05 1 311.05 0 0.0 2293 24 311.118 1 311.118 0 0.0 2304 8 311.126 1 311.126 0 0.0 2329 2 311.148 1 311.148 0 0.0 2334 4 311.164 1 311.164 0 0.0 2336 31 313.363 1 313.363 0 0.0 2337 2 311.185 1 311.185 0 0.0 2338 5 311.185 1 311.185 0 0.0 2344 5 311.777 1 311.777 0 0.0 2351 2 311.257 1 311.257 0 0.0 2354 11 312.137 1 312.137 0 0.0 2361 2 312.166 1 312.166 0 0.0 2362 2 312.196 1 312.196 0 0.0 2367 2 312.23 1 312.23 0 0.0 2368 5 312.326 1 312.326 0 0.0 2369 2 313.082 1 313.082 0 0.0 2370 4 313.121 1 313.121 0 0.0 2451 2 313.179 1 313.179 0 0.0 2452 15 313.179 1 313.179 0 0.0 2454 2 313.18 1 313.18 0 0.0 2456 6 313.179 1 313.179 0 0.0 2460 4 313.18 1 313.18 0 0.0 2466 2 313.18 1 313.18 0 0.0 2467 2 313.192 1 313.192 0 0.0 2470 2 313.2 1 313.2 0 0.0 2474 3 626.215 2 313.607 0 0.0 2479 5 314.193 1 314.193 0 0.0 2486 19 316.384 1 316.384 0 0.0 2487 3 314.211 1 314.211 0 0.0 2521 3 315.084 1 315.084 0 0.0 2522 3 315.097 1 315.097 0 0.0 2524 15 315.133 1 315.133 0 0.0 2526 6 315.128 1 315.128 0 0.0 2528 5 315.134 1 315.134 0 0.0 2529 3 315.135 1 315.135 0 0.0 2535 6 315.19 1 315.19 0 0.0 2537 2 629.373 2 315.186 0 0.0 2540 49 316.457 1 316.457 0 0.0 2541 5 315.195 1 315.195 0 0.0 2542 6 315.195 1 315.195 0 0.0 2547 2 315.195 1 315.195 0 0.0 2548 8 315.195 1 315.195 0 0.0 2557 2 315.21 1 315.21 0 0.0 2560 5 315.253 1 315.253 0 0.0 2561 2 315.264 1 315.264 0 0.0 2563 2 316.14 1 316.14 0 0.0 2568 2 316.248 1 316.248 0 0.0 2573 11 316.384 1 316.384 0 0.0 2577 2 317.05 1 317.05 0 0.0 2581 4 317.141 1 317.141 0 0.0 2582 8 317.15 1 317.15 0 0.0 2584 2 317.158 1 317.158 0 0.0 2590 5 317.174 1 317.174 0 0.0 2591 4 317.174 1 317.174 0 0.0 2593 2 317.195 1 317.195 0 0.0 2595 77 320.039 1 320.039 0 0.0 2596 2 317.211 1 317.211 0 0.0 2599 2 317.211 1 317.211 0 0.0 2602 4 318.273 1 318.273 0 0.0 2604 4 318.166 1 318.166 0 0.0 2605 3 318.181 1 318.181 0 0.0 2606 5 635.385 2 318.192 0 0.0 2609 7 318.269 1 318.269 0 0.0 2611 2 318.264 1 318.264 0 0.0 2612 4 319.104 1 319.104 0 0.0 2614 4 318.3 1 318.3 0 0.0 2615 2 318.3 1 318.3 0 0.0 2622 4 319.129 1 319.129 0 0.0 2625 3 319.136 1 319.136 0 0.0 2626 23 319.157 1 319.157 0 0.0 2627 6 319.181 1 319.181 0 0.0 2629 5 319.157 1 319.157 0 0.0 2631 27 321.178 1 321.178 0 0.0 2633 3 319.19 1 319.19 0 0.0 2635 2 319.2 1 319.2 0 0.0 2636 77 320.707 1 320.707 0 0.0 2648 2 319.27 1 319.27 0 0.0 2653 5 320.16 1 320.16 0 0.0 2654 3 320.179 1 320.179 0 0.0 2656 4 639.361 2 320.18 0 0.0 2673 2 321.112 1 321.112 0 0.0 2675 54 321.15 1 321.15 0 0.0 2680 5 321.148 1 321.148 0 0.0 2681 5 321.148 1 321.148 0 0.0 2682 5 321.156 1 321.156 0 0.0 2683 3 321.165 1 321.165 0 0.0 2688 3 321.182 1 321.182 0 0.0 2699 8 321.242 1 321.242 0 0.0 2701 3 322.128 1 322.128 0 0.0 2702 4 643.369 2 322.184 0 0.0 2706 2 322.186 1 322.186 0 0.0 2710 3 643.389 2 322.194 0 0.0 2712 3 643.413 2 322.206 0 0.0 2722 2 322.31 1 322.31 0 0.0 2724 2 645.131 2 323.065 0 0.0 2725 2 323.106 1 323.106 0 0.0 2726 39 323.138 1 323.138 0 0.0 2727 5 323.122 1 323.122 0 0.0 2733 2 323.143 1 323.143 0 0.0 2735 7 323.154 1 323.154 0 0.0 2736 2 323.17 1 323.17 0 0.0 2754 2 324.109 1 324.109 0 0.0 2755 3 324.137 1 324.137 0 0.0 2765 2 324.274 1 324.274 0 0.0 2766 2 324.274 1 324.274 0 0.0 2769 9 325.024 1 325.024 0 0.0 2770 6 326.359 1 326.359 0 0.0 2771 3 325.092 1 325.092 0 0.0 2772 2 325.087 1 325.087 0 0.0 2773 29 325.122 1 325.122 0 0.0 2775 3 325.126 1 325.126 0 0.0 2777 3 325.14 1 325.14 0 0.0 2786 4 325.231 1 325.231 0 0.0 2792 29 327.28 1 327.28 0 0.0 2795 4 325.206 1 325.206 0 0.0 2797 3 325.235 1 325.235 0 0.0 2811 4 326.123 1 326.123 0 0.0 2812 7 326.202 1 326.202 0 0.0 2816 2 326.269 1 326.269 0 0.0 2820 11 326.941 1 326.941 0 0.0 2821 13 327.892 1 327.892 0 0.0 2822 126 327.038 1 327.038 0 0.0 2823 2 327.078 1 327.078 0 0.0 2824 7 327.125 1 327.125 0 0.0 2826 7 328.297 1 328.297 0 0.0 2827 2 327.175 1 327.175 0 0.0 2832 3 327.214 1 327.214 0 0.0 2833 2 327.235 1 327.235 0 0.0 2836 8 328.476 1 328.476 0 0.0 2841 2 327.25 1 327.25 0 0.0 2851 13 328.222 1 328.222 0 0.0 2852 6 655.275 2 328.137 0 0.0 2853 2 328.16 1 328.16 0 0.0 2854 4 328.191 1 328.191 0 0.0 2855 2 328.191 1 328.191 0 0.0 2856 3 328.211 1 328.211 0 0.0 2859 3 328.215 1 328.215 0 0.0 2866 2 328.248 1 328.248 0 0.0 2875 11 329.113 1 329.113 0 0.0 2876 3 329.217 1 329.217 0 0.0 2877 3 329.174 1 329.174 0 0.0 2880 2 657.367 2 329.183 0 0.0 2886 6 329.316 1 329.316 0 0.0 2888 8 330.187 1 330.187 0 0.0 2890 4 330.186 1 330.186 0 0.0 2891 6 330.206 1 330.206 0 0.0 2895 23 333.045 1 333.045 0 0.0 2896 3 330.227 1 330.227 0 0.0 2906 8 330.333 1 330.333 0 0.0 2920 2 331.14 1 331.14 0 0.0 2921 4 331.18 1 331.18 0 0.0 2922 4 331.194 1 331.194 0 0.0 2924 6 331.157 1 331.157 0 0.0 2926 12 331.19 1 331.19 0 0.0 2930 2 331.19 1 331.19 0 0.0 2932 3 331.19 1 331.19 0 0.0 2933 3 331.19 1 331.19 0 0.0 2936 7 331.19 1 331.19 0 0.0 2941 2 331.19 1 331.19 0 0.0 2943 40 333.587 1 333.587 0 0.0 2947 2 331.19 1 331.19 0 0.0 2954 2 331.19 1 331.19 0 0.0 2955 3 331.19 1 331.19 0 0.0 2960 2 332.127 1 332.127 0 0.0 2961 2 332.135 1 332.135 0 0.0 2962 13 332.191 1 332.191 0 0.0 2963 2 332.185 1 332.185 0 0.0 2966 11 332.225 1 332.225 0 0.0 2968 3 332.243 1 332.243 0 0.0 2980 8 332.331 1 332.331 0 0.0 2983 3 333.054 1 333.054 0 0.0 2985 4 333.155 1 333.155 0 0.0 2986 36 333.161 1 333.161 0 0.0 2987 3 333.135 1 333.135 0 0.0 2988 4 333.145 1 333.145 0 0.0 2990 2 333.145 1 333.145 0 0.0 2993 2 333.167 1 333.167 0 0.0 3000 4 333.205 1 333.205 0 0.0 3001 2 333.849 1 333.849 0 0.0 3004 8 333.206 1 333.206 0 0.0 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337.236 1 337.236 0 0.0 3163 7 337.237 1 337.237 0 0.0 3169 5 674.393 2 337.696 0 0.0 3170 3 338.117 1 338.117 0 0.0 3173 3 338.196 1 338.196 0 0.0 3181 22 338.41 1 338.41 0 0.0 3182 35 339.134 1 339.134 0 0.0 3185 3 339.138 1 339.138 0 0.0 3190 3 339.158 1 339.158 0 0.0 3206 7 682.377 2 341.688 0 0.0 3208 3 679.275 2 340.137 0 0.0 3209 5 679.411 2 340.205 0 0.0 3217 2 340.259 1 340.259 0 0.0 3218 3 340.269 1 340.269 0 0.0 3227 3 680.337 2 340.668 0 0.0 3228 193 341.039 1 341.039 0 0.0 3229 15 341.138 1 341.138 0 0.0 3230 2 341.102 1 341.102 0 0.0 3232 3 341.12 1 341.12 0 0.0 3234 7 341.153 1 341.153 0 0.0 3236 14 343.976 1 343.976 0 0.0 3239 4 341.259 1 341.259 0 0.0 3242 2 341.232 1 341.232 0 0.0 3247 21 342.145 1 342.145 0 0.0 3248 3 341.266 1 341.266 0 0.0 3249 6 682.305 2 341.652 0 0.0 3251 3 342.117 1 342.117 0 0.0 3256 6 342.154 1 342.154 0 0.0 3258 2 342.171 1 342.171 0 0.0 3262 16 343.151 1 343.151 0 0.0 3264 2 342.227 1 342.227 0 0.0 3276 3 343.13 1 343.13 0 0.0 3286 4 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435.195 0 0.0 5394 4 871.201 2 436.1 0 0.0 5397 5 436.138 1 436.138 0 0.0 5398 2 436.154 1 436.154 0 0.0 5399 8 436.227 1 436.227 0 0.0 5400 2 436.227 1 436.227 0 0.0 5402 3 436.254 1 436.254 0 0.0 5403 4 436.254 1 436.254 0 0.0 5407 142 438.381 1 438.381 0 0.0 5425 4 437.203 1 437.203 0 0.0 5426 2 437.207 1 437.207 0 0.0 5427 4 437.222 1 437.222 0 0.0 5432 2 437.238 1 437.238 0 0.0 5441 59 439.897 1 439.897 0 0.0 5476 2 439.238 1 439.238 0 0.0 5478 20 441.893 1 441.893 0 0.0 5479 15 441.889 1 441.889 0 0.0 5489 2 440.228 1 440.228 0 0.0 5490 2 440.241 1 440.241 0 0.0 5494 2 880.453 2 440.726 0 0.0 5496 2 441.169 1 441.169 0 0.0 5498 2 441.209 1 441.209 0 0.0 5500 3 441.213 1 441.213 0 0.0 5501 6 442.105 1 442.105 0 0.0 5511 3 442.172 1 442.172 0 0.0 5513 2 442.199 1 442.199 0 0.0 5514 14 444.985 1 444.985 0 0.0 5520 6 442.243 1 442.243 0 0.0 5524 3 443.25 1 443.25 0 0.0 5526 2 443.264 1 443.264 0 0.0 5527 2 443.334 1 443.334 0 0.0 5532 2 1329.67 3 443.89 0 0.0 5544 12 444.259 1 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459.188 1 459.188 0 0.0 5732 2 459.22 1 459.22 0 0.0 5741 2 460.204 1 460.204 0 0.0 5742 4 921.799 2 461.399 0 0.0 5751 4 460.277 1 460.277 0 0.0 5756 2 922.347 2 461.673 0 0.0 5761 3 461.223 1 461.223 0 0.0 5771 6 462.27 1 462.27 0 0.0 5778 2 923.685 2 462.342 0 0.0 5786 11 464.185 1 464.185 0 0.0 5789 5 463.13 1 463.13 0 0.0 5796 4 464.12 1 464.12 0 0.0 5797 3 464.235 1 464.235 0 0.0 5799 3 464.267 1 464.267 0 0.0 5800 3 464.267 1 464.267 0 0.0 5801 4 464.268 1 464.268 0 0.0 5802 2 464.285 1 464.285 0 0.0 5803 5 464.286 1 464.286 0 0.0 5810 2 928.653 2 464.826 0 0.0 5811 4 465.166 1 465.166 0 0.0 5815 3 465.25 1 465.25 0 0.0 5816 3 465.271 1 465.271 0 0.0 5818 2 465.343 1 465.343 0 0.0 5819 4 465.378 1 465.378 0 0.0 5821 3 466.228 1 466.228 0 0.0 5824 3 466.241 1 466.241 0 0.0 5825 6 466.283 1 466.283 0 0.0 5826 7 466.283 1 466.283 0 0.0 5828 9 466.301 1 466.301 0 0.0 5833 41 468.366 1 468.366 0 0.0 5834 3 467.162 1 467.162 0 0.0 5835 20 467.181 1 467.181 0 0.0 5839 2 467.199 1 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475.292 0 0.0 6004 2 475.292 1 475.292 0 0.0 6005 6 475.337 1 475.337 0 0.0 6008 6 476.206 1 476.206 0 0.0 6011 3 476.272 1 476.272 0 0.0 6014 10 476.306 1 476.306 0 0.0 6017 3 477.111 1 477.111 0 0.0 6026 2 478.301 1 478.301 0 0.0 6030 3 956.167 2 478.583 0 0.0 6032 5 478.41 1 478.41 0 0.0 6033 7 479.187 1 479.187 0 0.0 6034 3 479.25 1 479.25 0 0.0 6035 3 479.287 1 479.287 0 0.0 6039 3 958.521 2 479.76 0 0.0 6042 2 961.141 2 481.07 0 0.0 6047 2 480.354 1 480.354 0 0.0 6048 3 960.501 2 480.75 0 0.0 6050 3 481.261 1 481.261 0 0.0 6052 157 483.124 1 483.124 0 0.0 6053 3 482.192 1 482.192 0 0.0 6054 3 963.463 2 482.231 0 0.0 6055 4 482.236 1 482.236 0 0.0 6059 14 482.783 1 482.783 0 0.0 6060 45 482.405 1 482.405 0 0.0 6062 10 482.405 1 482.405 0 0.0 6081 2 483.191 1 483.191 0 0.0 6086 4 484.252 1 484.252 0 0.0 6093 2 484.381 1 484.381 0 0.0 6108 3 487.149 1 487.149 0 0.0 6109 2 487.209 1 487.209 0 0.0 6114 3 487.287 1 487.287 0 0.0 6115 3 487.288 1 487.288 0 0.0 6125 5 488.358 1 488.358 0 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1039.75 2 520.377 0 0.0 6359 3 1039.78 2 520.391 0 0.0 6361 2 1040.61 2 520.805 0 0.0 6365 3 521.297 1 521.297 0 0.0 6368 3 522.271 1 522.271 0 0.0 6372 3 522.415 1 522.415 0 0.0 6373 2 1044.74 2 522.868 0 0.0 6374 2 1045.52 2 523.262 0 0.0 6377 3 523.384 1 523.384 0 0.0 6379 5 524.227 1 524.227 0 0.0 6384 3 525.219 1 525.219 0 0.0 6385 4 525.288 1 525.288 0 0.0 6387 3 525.321 1 525.321 0 0.0 6388 108 527.546 1 527.546 0 0.0 6389 76 526.43 1 526.43 0 0.0 6416 2 526.432 1 526.432 0 0.0 6425 6 1053.76 2 527.38 0 0.0 6429 2 1055.58 2 528.292 0 0.0 6430 10 529.766 1 529.766 0 0.0 6435 2 528.411 1 528.411 0 0.0 6438 2 1058.72 2 529.858 0 0.0 6439 3 530.199 1 530.199 0 0.0 6442 3 530.325 1 530.325 0 0.0 6444 2 532.189 1 532.189 0 0.0 6445 4 532.521 1 532.521 0 0.0 6446 5 1064.94 2 532.972 0 0.0 6447 3 533.294 1 533.294 0 0.0 6448 10 534.233 1 534.233 0 0.0 6452 2 535.223 1 535.223 0 0.0 6453 3 535.238 1 535.238 0 0.0 6454 2 1069.76 2 535.378 0 0.0 6455 3 536.163 1 536.163 0 0.0 6456 3 536.365 1 536.365 0 0.0 6460 5 537.535 1 537.535 0 0.0 6462 11 538.299 1 538.299 0 0.0 6465 2 538.39 1 538.39 0 0.0 6467 3 538.395 1 538.395 0 0.0 6470 14 540.649 1 540.649 0 0.0 6471 45 544.137 1 544.137 0 0.0 6472 2 540.447 1 540.447 0 0.0 6478 3 1080.58 2 540.791 0 0.0 6484 2 1081.52 2 541.26 0 0.0 6486 3 542.326 1 542.326 0 0.0 6491 3 543.314 1 543.314 0 0.0 6493 2 544.405 1 544.405 0 0.0 6496 2 1088.65 2 544.823 0 0.0 6506 3 1093.56 2 547.282 0 0.0 6512 6 548.287 1 548.287 0 0.0 6514 3 1097.79 2 549.397 0 0.0 6516 3 1097.82 2 549.412 0 0.0 6519 2 550.285 1 550.285 0 0.0 6522 3 552.265 1 552.265 0 0.0 6527 3 1104.53 2 552.765 0 0.0 6529 18 1111.28 2 556.139 0 0.0 6533 2 1106.55 2 553.774 0 0.0 6534 3 554.174 1 554.174 0 0.0 6535 5 554.176 1 554.176 0 0.0 6536 8 556.231 1 556.231 0 0.0 6537 3 555.179 1 555.179 0 0.0 6539 30 557.975 1 557.975 0 0.0 6543 3 557.22 1 557.22 0 0.0 6552 4 559.236 1 559.236 0 0.0 6553 3 559.308 1 559.308 0 0.0 6561 3 560.159 1 560.159 0 0.0 6565 3 561.321 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6789 5 603.212 1 603.212 0 0.0 6792 2 603.512 1 603.512 0 0.0 6799 2 606.348 1 606.348 0 0.0 6800 3 607.954 1 607.954 0 0.0 6801 5 1213.57 2 607.283 0 0.0 6803 3 607.309 1 607.309 0 0.0 6805 5 608.385 1 608.385 0 0.0 6806 5 610.184 1 610.184 0 0.0 6809 2 611.303 1 611.303 0 0.0 6810 5 612.345 1 612.345 0 0.0 6812 2 613.353 1 613.353 0 0.0 6813 3 613.34 1 613.34 0 0.0 6816 3 613.416 1 613.416 0 0.0 6817 19 615.618 1 615.618 0 0.0 6818 3 614.265 1 614.265 0 0.0 6820 20 616.292 1 616.292 0 0.0 6823 2 616.177 1 616.177 0 0.0 6824 2 617.528 1 617.528 0 0.0 6826 2 618.349 1 618.349 0 0.0 6827 3 619.244 1 619.244 0 0.0 6829 5 620.364 1 620.364 0 0.0 6830 3 620.365 1 620.365 0 0.0 6831 8 621.821 1 621.821 0 0.0 6832 2 1242.43 2 621.714 0 0.0 6837 2 622.218 1 622.218 0 0.0 6838 2 1243.61 2 622.304 0 0.0 6842 2 1869.39 3 623.798 0 0.0 6844 3 1872.98 3 624.994 0 0.0 6845 7 626.202 1 626.202 0 0.0 6846 2 625.319 1 625.319 0 0.0 6849 3 1250.7 2 625.849 0 0.0 6853 5 628.194 1 628.194 0 0.0 6854 4 628.427 1 628.427 0 0.0 6855 11 630.047 1 630.047 0 0.0 6860 3 630.259 1 630.259 0 0.0 6863 12 630.442 1 630.442 0 0.0 6865 10 632.438 1 632.438 0 0.0 6871 5 634.875 1 634.875 0 0.0 6872 2 635.336 1 635.336 0 0.0 6873 12 636.143 1 636.143 0 0.0 6878 3 1271.95 2 636.475 0 0.0 6883 2 638.302 1 638.302 0 0.0 6887 2 639.468 1 639.468 0 0.0 6891 2 1927.44 3 643.145 0 0.0 6896 3 643.239 1 643.239 0 0.0 6899 3 643.31 1 643.31 0 0.0 6902 12 644.404 1 644.404 0 0.0 6903 3 1285.93 2 643.465 0 0.0 6907 3 1294.66 2 647.832 0 0.0 6913 4 649.354 1 649.354 0 0.0 6915 2 1302.69 2 651.846 0 0.0 6918 5 652.411 1 652.411 0 0.0 6919 3 1306.64 2 653.821 0 0.0 6920 2 654.479 1 654.479 0 0.0 6923 8 656.632 1 656.632 0 0.0 6924 3 657.319 1 657.319 0 0.0 6925 2 657.366 1 657.366 0 0.0 6928 15 659.664 1 659.664 0 0.0 6929 3 1971.0 3 657.667 0 0.0 6930 3 1317.68 2 659.339 0 0.0 6931 3 1318.66 2 659.832 0 0.0 6935 2 1985.48 3 662.493 0 0.0 6936 2 1985.48 3 662.493 0 0.0 6940 5 663.453 1 663.453 0 0.0 6941 3 664.171 1 664.171 0 0.0 6942 8 665.906 1 665.906 0 0.0 6943 4 665.35 1 665.35 0 0.0 6944 4 1329.98 2 665.492 0 0.0 6945 3 666.333 1 666.333 0 0.0 6947 3 668.366 1 668.366 0 0.0 6948 2 669.18 1 669.18 0 0.0 6951 19 674.187 1 674.187 0 0.0 6952 16 674.409 1 674.409 0 0.0 6954 2 1354.77 2 677.884 0 0.0 6956 4 678.507 1 678.507 0 0.0 6957 10 680.298 1 680.298 0 0.0 6962 5 681.203 1 681.203 0 0.0 6963 5 680.48 1 680.48 0 0.0 6969 4 685.435 1 685.435 0 0.0 6972 4 686.468 1 686.468 0 0.0 6976 10 688.484 1 688.484 0 0.0 6977 4 688.499 1 688.499 0 0.0 6978 6 688.52 1 688.52 0 0.0 6983 3 691.362 1 691.362 0 0.0 6984 3 1384.79 2 692.897 0 0.0 6985 3 693.454 1 693.454 0 0.0 6986 3 1386.52 2 693.761 0 0.0 6988 2 694.24 1 694.24 0 0.0 6989 5 694.74 1 694.74 0 0.0 6990 3 696.263 1 696.263 0 0.0 6991 5 696.437 1 696.437 0 0.0 6992 2 697.509 1 697.509 0 0.0 6993 3 699.44 1 699.44 0 0.0 6994 3 700.247 1 700.247 0 0.0 6998 3 1401.69 2 701.344 0 0.0 7005 5 702.213 1 702.213 0 0.0 7006 8 703.755 1 703.755 0 0.0 7007 4 2106.57 3 702.857 0 0.0 7010 3 706.34 1 706.34 0 0.0 7011 3 707.32 1 707.32 0 0.0 7012 4 710.126 1 710.126 0 0.0 7013 10 708.511 1 708.511 0 0.0 7014 3 1416.73 2 708.866 0 0.0 7015 3 1418.78 2 709.889 0 0.0 7016 7 714.597 1 714.597 0 0.0 7020 9 718.462 1 718.462 0 0.0 7021 4 721.506 1 721.506 0 0.0 7022 4 2166.6 3 722.867 0 0.0 7027 5 724.468 1 724.468 0 0.0 7029 3 726.244 1 726.244 0 0.0 7030 2 2178.84 3 726.945 0 0.0 7031 2 729.498 1 729.498 0 0.0 7032 3 731.274 1 731.274 0 0.0 7033 13 732.54 1 732.54 0 0.0 7038 5 736.542 1 736.542 0 0.0 7040 3 740.324 1 740.324 0 0.0 7041 5 740.464 1 740.464 0 0.0 7044 2 743.394 1 743.394 0 0.0 7045 4 744.51 1 744.51 0 0.0 7047 8 746.526 1 746.526 0 0.0 7048 7 747.969 1 747.969 0 0.0 7049 3 747.304 1 747.304 0 0.0 7051 2 1504.12 2 752.558 0 0.0 7053 3 1505.74 2 753.369 0 0.0 7056 2 755.551 1 755.551 0 0.0 7058 2 1515.83 2 758.415 0 0.0 7060 6 760.227 1 760.227 0 0.0 7061 6 762.737 1 762.737 0 0.0 7066 2 1526.75 2 763.874 0 0.0 7068 3 764.331 1 764.331 0 0.0 7074 4 772.578 1 772.578 0 0.0 7078 3 1545.74 2 773.371 0 0.0 7080 3 776.232 1 776.232 0 0.0 7083 3 1562.16 2 781.578 0 0.0 7085 5 784.49 1 784.49 0 0.0 7086 11 790.581 1 790.581 0 0.0 7088 2 792.567 1 792.567 0 0.0 7091 3 1590.8 2 795.901 0 0.0 7092 2 802.552 1 802.552 0 0.0 7094 8 804.568 1 804.568 0 0.0 7095 2 806.666 1 806.666 0 0.0 7096 2 2418.37 3 806.791 0 0.0 7098 2 810.948 1 810.948 0 0.0 7099 4 1620.2 2 810.599 0 0.0 7100 5 1621.41 2 811.205 0 0.0 7102 2 1631.76 2 816.382 0 0.0 7105 3 1633.83 2 817.416 0 0.0 7108 3 828.516 1 828.516 0 0.0 7110 2 830.619 1 830.619 0 0.0 7112 3 1678.24 2 839.62 0 0.0 7116 6 848.623 1 848.623 0 0.0 7117 2 1696.59 2 848.797 0 0.0 7124 3 861.472 1 861.472 0 0.0 7125 5 862.609 1 862.609 0 0.0 7126 3 866.314 1 866.314 0 0.0 7128 2 1745.86 2 873.428 0 0.0 7130 3 873.435 1 873.435 0 0.0 7135 2 888.661 1 888.661 0 0.0 7136 2 1779.0 2 890.0 0 0.0 7139 2 902.411 1 902.411 0 0.0 7143 2 906.672 1 906.672 0 0.0 7144 2 920.651 1 920.651 0 0.0 7148 3 1863.88 2 932.442 0 0.0 7149 3 1876.86 2 938.93 0 0.0 7150 3 1880.05 2 940.525 0 0.0 7151 2 964.712 1 964.712 0 0.0 7153 2 978.693 1 978.693 0 0.0 7160 5 1037.33 1 1037.33 0 0.0 7161 3 2108.9 2 1054.95 0 0.0 7164 2 2165.08 2 1083.04 0 0.0 7165 3 2295.0 2 1148.0 0 0.0 nf_output/networking/component_summary.tsv0000644000000000017500000000304015006474363017421 0ustar rootcomponent_id number_of_nodes number_of_edges 20 96 320 27 58 109 34 57 178 56 55 76 58 43 122 3 41 100 67 24 45 45 16 47 38 16 36 33 15 60 1 13 55 29 12 13 19 11 24 154 9 28 119 9 12 93 8 11 9 8 9 69 8 29 44 8 8 98 7 9 95 7 17 129 7 14 228 7 20 28 6 8 62 6 6 135 6 11 177 6 6 192 6 7 68 6 12 78 5 6 10 5 6 7 5 10 268 5 5 92 5 14 127 5 5 13 5 9 55 5 5 167 5 8 37 5 7 156 5 7 14 5 5 26 4 4 86 4 4 254 4 4 74 4 4 218 4 5 348 4 4 108 4 4 36 4 4 194 4 5 292 4 6 166 4 5 22 4 9 137 3 3 280 3 3 115 3 3 162 3 3 76 3 4 77 3 4 204 3 3 54 3 3 91 3 4 112 3 6 42 3 3 21 3 4 82 3 3 142 2 3 203 2 2 87 2 2 227 2 2 52 2 2 236 2 2 214 2 3 81 2 2 83 2 2 143 2 2 141 2 2 205 2 2 275 2 2 258 2 2 147 2 3 309 2 2 99 2 3 296 2 2 272 2 3 59 2 3 157 2 2 128 2 3 322 2 2 284 2 3 103 2 2 17 2 2 106 2 3 216 2 2 250 2 3 291 2 3 316 2 2 279 2 2 233 1 1 113 1 1 330 1 1 335 1 1 47 1 1 327 1 1 344 1 1 221 1 1 385 1 1 85 1 1 136 1 1 72 1 1 158 1 1 114 1 1 287 1 1 253 1 1 222 1 1 243 1 1 312 1 1 207 1 1 184 1 1 4 1 1 198 1 1 170 1 1 359 1 1 239 1 1 89 1 1 140 1 1 48 1 1 18 1 1 384 1 1 175 1 1 270 1 1 376 1 1 164 1 1 60 1 1 191 1 1 247 1 1 104 1 1 176 1 1 186 1 1 267 1 1 79 1 1 107 1 1 346 1 1 281 1 1 152 1 1 249 1 1 161 1 1 211 1 1 132 1 1 144 1 1 210 1 1 262 1 1 307 1 1 41 1 1 182 1 1 257 1 1 248 1 1 317 1 1 225 1 1 122 1 1 90 1 1 11 1 1 155 1 1 159 1 1 353 1 1 146 1 1 2 1 1 138 1 1 8 1 1 329 1 1 43 1 1 383 1 1 101 1 1 190 1 1 300 1 1 269 1 1 215 1 1 24 1 1 39 1 1 311 1 1 46 1 1 282 1 1 196 1 1 125 1 1 110 1 1 30 1 1 118 1 1 71 1 1 121 1 1 235 1 1 94 1 1 347 1 1 256 1 1 6 1 1 217 1 1 nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000017500000000000115006473466017375 0ustar root nf_output/WINE-DB-QTOF.mgf.tsv0000644000000000017500000000000115006473500014001 0ustar root nf_output/AASDB.mgf.tsv0000644000000000017500000000000115006473620013022 0ustar root nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000017500000000000115006473613014101 0ustar root nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000017500000000000115006473531021224 0ustar root nf_resume_cmd.sh0000644000000000017500000000117315006473430012033 0ustar rootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_parameters.yaml -w /data/nf_data/server/nf_work/d27ec89056944af094072feae42e7d8e -with-report /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d27ec89056944af094072feae42e7d8e/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/d27ec89056944af094072feae42e7d8e -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000017500000000152215006473430014171 0ustar rootcal_all_pairs: index create_time: 2025-05-06 13:54:48 PDT-0700 description: Test_indexing_multi_charge [2] fragment_tolerance: '0.5' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_spectra: USERUPLOAD/Xianghu/specs_ms.mgf library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '6' library_topk: '1' massql_filter: None metadata_filename: '' metadata_per_file_grouping: 'No' min_cluster_size: '2' min_peak_intensity: '0.0' multi_charge: 'true' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '6' pm_tolerance: '2.0' precursor_filter: '1' redu_metadata_integration: 'No' task: d27ec89056944af094072feae42e7d8e topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: '1' workflow_version: SERVER:2025.01.28;WORKFLOW:2025.05.6 workflowname: classical_networking_workflow workflowdisplay.yaml0000644000000000017500000003325215006473430013020 0ustar rootname: classical_networking_workflow displayname: STUFF Views: - name: Files Summary displayname: Files Summary viewname: filesummary displaytype: datatable parameters: filename: nf_output/summaryresult.tsv columns: - title: "Visualize" data: - title: "Filename" data: "Filename" - title: "Vendor" data: "Vendor" - title: "Model" data: "Model" - title: "MS1s" data: "MS1s" - title: "MS2s" data: "MS2s" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View LCMS Run `;}}]' - name: Cluster Summary displayname: Cluster Summary viewname: clustersummary displaytype: datatable_serverbig parameters: filename: nf_output/networking/clustersummary_with_network.tsv columns: - title: "View" data: - title: "Cluster" data: "cluster index" - title: "Parent mass" data: "parent mass" - title: "# spectra" data: "number of spectra" - title: "precursor charge" data: "precursor charge" - title: "RTMean (Min)" data: "RTMean" - title: "sum(precursor intensity)" data: "sum(precursor intensity)" - title: "Compound Name" data: "Compound_Name" - title: "Network Component" data: "component" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { var filterdict = { type: "select", param: row["cluster index"], column: "#ClusterIdx" }; return ` View Spectrum
View Raw Spectra in Cluster
View Network Component `;}}, {"targets": 8,"data": "component","render": function ( data, type, row, meta ) { return ` ${row["component"]}
View Component Alignment `;}}]' - name: Library Match Results displayname: Library Match Results viewname: librarymatches displaytype: datatable #datatable parameters: filename: nf_output/library/merged_results_with_gnps.tsv columns: - title: "View" data: - title: "#Scan#" data: "#Scan#" - title: "Compound_Name" data: "Compound_Name" - title: "Ion" data: Ion_Source - title: "Precursor m/z" data: SpecMZ - title: "Cosine" data: MQScore - title: "Shared Peaks" data: SharedPeaks - title: "MassDiff" data: MassDiff - title: "Adduct" data: Adduct - title: "SpectrumID" data: SpectrumID - title: "Smiles" data: Smiles columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}, {"targets": 10,"data": null,"render": function ( data, type, row, meta ) { return ` `;}},]' - name: Network Components List displayname: Network Components List viewname: networkcomponents displaytype: datatable_serverbig parameters: filename: nf_output/networking/component_summary.tsv columns: - title: "View" data: - title: "Component Number" data: "component_id" - title: "Number of Nodes" data: "number_of_nodes" - title: "Number of Edges" data: "number_of_edges" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Network Component
View Component Alignment `;}},]' - name: Raw Spectra List displayname: Raw Spectra List viewname: rawspectra displaytype: datatable_serverbig parameters: filename: nf_output/clustering/clusterinfo.tsv columns: - title: "View" data: - title: "Cluster" data: "#ClusterIdx" - title: "Filename" data: "#Filename" - title: "Scan" data: "#Scan" - title: "Parent Mass" data: "#ParentMass" - title: "Charge" data: "#Charge" - title: "RT" data: "#RetTime" - title: "PrecIntensity" data: "#PrecIntensity" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Original Spectrum
View Mirror
View LCMS Run `;}}]' - name: Network Pairs List displayname: Network Pairs List viewname: pairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/pairs_with_components.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks - title: "ComponentIndex" data: ComponentIndex columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}]' - name: section displayname: Network Visualizations viewname: section displaytype: section - name: Visualize Network in Browser displayname: Visualize Full Network in Browser viewname: visualizefullnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf - name: Visualize Network w/ Singletons in Browser displayname: Visualize Full Network w/ Singletons in Browser viewname: visualizefullsingletonnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network_singletons.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf - name: Export Network in Cytoscape displayname: Export Network in Cytoscape viewname: visualizecytoscape displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - name: Export Network in Cytoscape with Singletons displayname: Export Network in Cytoscape with Singletons viewname: visualizecytoscapesingleton displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - override_path:nf_output/networking/network_singletons.graphml - name: section displayname: Downstream Analysis viewname: section displaytype: section - name: Downstream Analysis - Run Transitive Alignments displayname: Downstream Analysis - Run Transitive Alignments viewname: downstreamtransitive displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:Transitive_alignment_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_pairs:TASKLOCATION/[task]/nf_output/networking/merged_pairs.tsv - input_spectra:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - description:Downstream from [task] Classical Molecular Networking - name: Downstream Analysis - Overlay Custom Network displayname: Downstream Analysis - Overlay Custom Network viewname: downstreamoverlay displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:gnps2_network_overlay_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - description:Downstream from [task] Classical Molecular Networking # CMMC - name: Downstream Analysis - CMMC Enrichment Analysis displayname: Downstream Analysis - CMMC Enrichment Analysis viewname: downstreamcmmc displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:cmmc_gnps_network_enrichment_workflow hashparam: - gnps2_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - gnps2_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - networktype:CLASSICAL - datasource:GNPS2 - description:Downstream from [task] Classical Molecular Networking - name: Downstream Analysis - Feature Augment Network displayname: Downstream Analysis - Feature Augment Network viewname: downstreamfeatureaugment displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:feature_augmentation_workflow hashparam: - input_features:TASKLOCATION/[task]/nf_output/clustering/featuretable_reformatted_presence.csv - input_spectra:TASKLOCATION/[task]/input_spectra - description:Downstream from [task] Classical Molecular Networking - name: ModiFinder - Localize Analog Modifications displayname: ModiFinder - Localize Analog Modifications viewname: high_throughput_modifinder displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:high_throughput_modifinder hashparam: - matches_path:TASKLOCATION/[task]/nf_output/modifinder_input.csv - with_library_search:"0" - name: section displayname: Download Network Files viewname: section displaytype: section - name: Download Network GraphML displayname: Download Network GraphML viewname: graphml displaytype: download parameters: filename: nf_output/networking/network.graphml - name: Download Network with Singletons GraphML displayname: Download Network with Singletons GraphML viewname: graphmlsingletons displaytype: download parameters: filename: nf_output/networking/network_singletons.graphml - name: Download Consensus MS/MS MGF displayname: Download Consensus MS/MS MGF viewname: specms displaytype: download parameters: filename: nf_output/clustering/specs_ms.mgf - name: Download Merged Metadata File displayname: Download Merged Metadata File viewname: metadatadownload displaytype: download parameters: filename: nf_output/metadata/merged_metadata.tsv