flow_filelinking.yaml0000644000000000000000000001312114720040306013754 0ustar rootroot- parameter: inputfeatures target: inputfeatures/mzioforgnps_quant.csv - parameter: inputspectra target: inputspectra/mzioforgnps.mgf - parameter: input_libraries target: input_libraries/MMV_POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf - parameter: input_libraries target: input_libraries/BMDMS-NP.mgf - parameter: input_libraries target: input_libraries/MSNLIB-POSITIVE.mgf - parameter: input_libraries target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/LEAFBOT.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf - parameter: input_libraries target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf - parameter: input_libraries target: input_libraries/RESPECT.mgf - parameter: input_libraries target: input_libraries/MIADB.mgf - parameter: input_libraries target: input_libraries/NEO-MSMS.mgf - parameter: input_libraries target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf - parameter: input_libraries target: input_libraries/CASMI.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/MSNLIB-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/PSU-MSMLS.mgf - parameter: input_libraries target: input_libraries/IQAMDB.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf - parameter: input_libraries target: input_libraries/XANTHONES-DB.mgf - parameter: input_libraries target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf - parameter: input_libraries target: input_libraries/HMDB.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.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/DRUGS-OF-ABUSE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MASSBANK.mgf - parameter: input_libraries target: input_libraries/BILELIB19.mgf - parameter: input_libraries target: input_libraries/GNPS-IOBA-NHC.mgf - parameter: input_libraries target: input_libraries/GNPS-MSMLS.mgf - parameter: input_libraries target: input_libraries/MCE-DRUG.mgf - parameter: input_libraries target: input_libraries/GNPS-EMBL-MCF.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf - parameter: input_libraries target: input_libraries/GNPS-LIBRARY.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/CMMC-FOOD-BIOMARKERS.mgf - parameter: input_libraries target: input_libraries/MONA.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf - parameter: input_libraries target: input_libraries/ECRFS_DB.mgf - parameter: input_libraries target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf - parameter: input_libraries target: input_libraries/UM-NPDC.mgf - parameter: input_libraries target: input_libraries/LDB_POSITIVE.mgf - parameter: input_libraries target: input_libraries/MASSBANKEU.mgf - parameter: input_libraries target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-MISC.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-NIST14-MATCHES.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-FAULKNERLEGACY.mgf - parameter: input_libraries target: input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/PHENOLICSDB.mgf - parameter: input_libraries target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf - parameter: input_libraries target: input_libraries/BERKELEY-LAB.mgf - parameter: input_libraries target: input_libraries/SUMNER.mgf - parameter: input_libraries target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf - parameter: input_libraries target: input_libraries/LDB_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf - parameter: input_libraries target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf - parameter: input_libraries target: input_libraries/GNPS-SCIEX-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-IIMN-PROPOGATED.mgf - parameter: input_libraries target: input_libraries/GNPS-SUSPECTLIST.mgf - parameter: input_libraries target: input_libraries/GNPS-BILE-ACID-MODIFICATIONS.mgf - parameter: input_libraries target: input_libraries/GNPS-DRUG-ANALOG.mgf - parameter: input_supplemental_edges target: input_supplemental_edges/mzioforgnps_edges_msannotation.csv input_libraries/0000755000000000000000000000000014720040306012743 5ustar rootrootinput_libraries/ECRFS_DB.mgf0000777000000000000000000000000014720040306030163 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000014720040306027653 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000014720040306035175 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000014720040306031413 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000014720040306030645 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014720040306033737 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf0000777000000000000000000000000014720040306042716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014720040306031267 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014720040306033011 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014720040306035537 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014720040306040177 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf0000777000000000000000000000000014720040306034665 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgfustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000014720040306027437 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014720040306034017 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014720040306031313 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000014720040306031141 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootrootinput_libraries/GNPS-DRUG-ANALOG.mgf0000777000000000000000000000000014720040306033721 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-DRUG-ANALOG.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000014720040306034751 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014720040306042127 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014720040306033247 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014720040306033067 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000014720040306040077 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000014720040306034547 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf0000777000000000000000000000000014720040306043016 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf0000777000000000000000000000000014720040306035745 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000014720040306027031 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014720040306034365 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000014720040306035571 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000014720040306027175 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014720040306033675 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000014720040306027757 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014720040306031323 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000014720040306030077 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000014720040306027567 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000014720040306031031 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014720040306031317 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000014720040306026771 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014720040306034171 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000014720040306032215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014720040306033427 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf0000777000000000000000000000000014720040306036045 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014720040306036533 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000014720040306030141 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000014720040306031507 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/LEAFBOT.mgf0000777000000000000000000000000014720040306027675 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014720040306034747 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000014720040306030627 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/GNPS-IIMN-PROPOGATED.mgf0000777000000000000000000000000014720040306035115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-IIMN-PROPOGATED.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000014720040306035535 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014720040306040133 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/GNPS-SUSPECTLIST.mgf0000777000000000000000000000000014720040306034165 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-SUSPECTLIST.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000014720040306030143 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014720040306035613 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000014720040306030175 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014720040306034251 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014720040306031407 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014720040306037017 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014720040306035505 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014720040306036745 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/CMMC-FOOD-BIOMARKERS.mgf0000777000000000000000000000000014720040306033345 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgfustar rootrootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000014720040306033667 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014720040306034445 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000014720040306030445 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/MCE-DRUG.mgf0000777000000000000000000000000014720040306030053 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgfustar rootrootinput_libraries/GNPS-BILE-ACID-MODIFICATIONS.mgf0000777000000000000000000000000014720040306037117 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-BILE-ACID-MODIFICATIONS.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000014720040306032115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014720040306033527 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000014720040306027235 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000014720040306031231 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinput_raw_spectra/0000755000000000000000000000000014720040306013301 5ustar rootrootinput_supplemental_edges/0000755000000000000000000000000014720040306014647 5ustar rootrootinput_supplemental_edges/mzioforgnps_edges_msannotation.csv0000777000000000000000000000000014720040306044123 2/data/nf_data/useruploads/evpanou/A. corcyrensis/mzioforgnps_edges_msannotation.csvustar rootrootinputfeatures/0000755000000000000000000000000014720040306012446 5ustar rootrootinputfeatures/mzioforgnps_quant.csv0000777000000000000000000000000014720040306034440 2/data/nf_data/useruploads/evpanou/A. corcyrensis/mzioforgnps_quant.csvustar rootrootinputspectra/0000755000000000000000000000000014720040306012271 5ustar rootrootinputspectra/mzioforgnps.mgf0000777000000000000000000000000014720040306031577 2/data/nf_data/useruploads/evpanou/A. corcyrensis/mzioforgnps.mgfustar rootrootjob_dag.html0000644000000000000000000002201614720041725012032 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000260114720040306013430 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 44576daacb844287930eb5655fb5f4ad OMETAUSER: evpanou create_time: 2024-11-22 00:25:26 PST-0800 description: AC_revised_FBMN-IIMN featurefindingtool: MZMINE fragment_tolerance: '0.02' input_libraries: /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/input_libraries input_raw_spectra: NO_FILE input_supplemental_edges: /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/input_supplemental_edges inputfeatures: /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/inputfeatures/mzioforgnps_quant.csv inputspectra: /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/inputspectra library_analog_max_shift: '1999' library_analog_search: '1' library_min_cosine: '0.8' library_min_matched_peaks: '4' library_topk: '1' metadata_filename: NO_FILE networking_max_shift: '500' networking_min_cosine: '0.7' networking_min_matched_peaks: '4' normalization: None pm_tolerance: '0.02' precursor_filter: '1' publishdir: /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad task: 44576daacb844287930eb5655fb5f4ad topology_maxcomponent: '100' topology_topk: '10' window_filter: '1' workflow_version: SERVER:2024.09.17;WORKFLOW:2024.10.09 workflowname: feature_based_molecular_networking_workflow job_report.html0000644000000000000000001376517314720041725012640 0ustar rootroot [extravagant_pasteur] Nextflow Workflow Report

Nextflow workflow report

[extravagant_pasteur]

Workflow execution completed successfully!
Run times
22-Nov-2024 08:25:30 - 22-Nov-2024 08:38:28 (duration: 12m 59s)
  151 succeeded  
  0 cached  
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  0 failed  
Nextflow command
nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_parameters.yaml -w /data/nf_data/server/nf_work/44576daacb844287930eb5655fb5f4ad -with-report /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_report.html -with-timeline /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/44576daacb844287930eb5655fb5f4ad' -c /app/launchserver/nextflow.config
CPU-Hours
1.2
Launch directory
/data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad
Work directory
/data/nf_data/server/nf_work/44576daacb844287930eb5655fb5f4ad
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
b2294b5da7da718e7287b0a5638fc910
Workflow session
522773b4-cefb-4330-ab82-6a14022e392d
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 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.html0000644000000000000000000110471214720041725013112 0ustar rootroot

Processes execution timeline

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

metadata_filename/0000755000000000000000000000000014720040306013170 5ustar rootrootnextflow_stdout.log0000644000000000000000000031366714720041726013552 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf` [extravagant_pasteur] - revision: b2294b5da7 [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (1) [- ] process > filesummary - [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [47/621670] process > summaryLibrary (55) [ 0%] 0 of 22 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (16) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [90/a9edb0] process > summaryLibrary (5) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (32) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [48/a3b3f8] process > summaryLibrary (48) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (42) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (47) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2f/455a61] process > summaryLibrary (61) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (50) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [e4/675442] process > summaryLibrary (1) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (53) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [e1/baa355] process > summaryLibrary (38) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (57) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [1d/886342] process > summaryLibrary (4) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (60) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [83/c63bdc] process > summaryLibrary (44) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (62) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [7b/29bec6] process > summaryLibrary (64) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (65) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [9a/492f4e] process > summaryLibrary (24) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [- ] process > filesummary [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [12/129536] process > summaryLibrary (67) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (70) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b6/c996de] process > summaryLibrary (2) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b7/2b3873] process > summaryLibrary (65) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b7/2b3873] process > summaryLibrary (65) [ 0%] 0 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [a0/c1e782] process > summaryLibrary (22) [ 2%] 2 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [fb/97e95a] process > summaryLibrary (29) [ 11%] 8 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [64/f632a6] process > summaryLibrary (6) [ 20%] 14 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [da/c0b541] process > summaryLibrary (53) [ 23%] 16 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b2/7893b1] process > summaryLibrary (50) [ 24%] 17 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [f2/e94393] process > summaryLibrary (35) [ 33%] 23 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [9b/5e17f9] process > summaryLibrary (47) [ 43%] 30 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b6/c996de] process > summaryLibrary (2) [ 55%] 38 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (72) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [e9/703b75] process > summaryLibrary (46) [ 68%] 47 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData [ 0%] 0 of 1 executor > local (75) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [9b/6ce08f] process > summaryLibrary (49) [ 78%] 54 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (75) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [7b/29bec6] process > summaryLibrary (64) [ 79%] 55 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (75) [1e/209034] process > filesummary (1) [ 0%] 0 of 1 [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [bc/918215] process > summaryLibrary (28) [ 84%] 58 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (75) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [9a/492f4e] process > summaryLibrary (24) [ 85%] 59 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (75) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [44/283935] process > summaryLibrary (66) [ 86%] 60 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (75) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [b7/2b3873] process > summaryLibrary (65) [ 91%] 63 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (75) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [b7/2b3873] process > summaryLibrary (65) [ 91%] 63 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (75) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [- ] process > librarySearchData - [- ] process > librarymergeResults - [b7/2b3873] process > summaryLibrary (65) [ 91%] 63 of 69 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (89) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [a1/220f39] process > librarySearchData (65) [ 0%] 0 of 69 [- ] process > librarymergeResults - [b7/2b3873] process > summaryLibrary (65) [ 91%] 63 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (112) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [6d/5da808] process > librarySearchData (52) [ 0%] 0 of 69 [- ] process > librarymergeResults - [b7/2b3873] process > summaryLibrary (65) [ 91%] 63 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (127) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [2c/801305] process > librarySearchData (19) [ 0%] 0 of 69 [- ] process > librarymergeResults - [e8/ff3091] process > summaryLibrary (8) [ 92%] 64 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (141) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [56/8adb6c] process > librarySearchData (24) [ 0%] 0 of 69 [- ] process > librarymergeResults - [12/129536] process > summaryLibrary (67) [ 94%] 65 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (146) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [f4/1b338d] process > librarySearchData (4) [ 0%] 0 of 69 [- ] process > librarymergeResults - [12/129536] process > summaryLibrary (67) [ 94%] 65 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (146) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [f4/1b338d] process > librarySearchData (4) [ 0%] 0 of 69 [- ] process > librarymergeResults - [12/129536] process > summaryLibrary (67) [ 94%] 65 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (146) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [f4/1b338d] process > librarySearchData (4) [ 0%] 0 of 69 [- ] process > librarymergeResults - [b1/87e2d2] process > summaryLibrary (33) [ 95%] 66 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (146) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [f4/1b338d] process > librarySearchData (4) [ 0%] 0 of 69 [- ] process > librarymergeResults - [b1/87e2d2] process > summaryLibrary (33) [ 95%] 66 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [- ] process > filterNetwork - [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [f4/1b338d] process > librarySearchData (4) [ 0%] 0 of 69 [- ] process > librarymergeResults - [b1/87e2d2] process > summaryLibrary (33) [ 95%] 66 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [72/4199e0] process > librarySearchData (3) [ 1%] 1 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [0a/00ebb1] process > librarySearchData (30) [ 2%] 2 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [6d/5ed836] process > librarySearchData (1) [ 7%] 5 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [fd/763433] process > librarySearchData (21) [ 8%] 6 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [81/6f4597] process > librarySearchData (6) [ 10%] 7 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [44/d92f53] process > librarySearchData (2) [ 13%] 9 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b7/aa69b4] process > librarySearchData (44) [ 15%] 11 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [f7/26f8d6] process > librarySearchData (13) [ 17%] 12 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [e6/e1d132] process > librarySearchData (32) [ 24%] 17 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [ea/cf3f54] process > librarySearchData (43) [ 27%] 19 of 69 [- ] process > librarymergeResults - [b8/9aaebc] process > summaryLibrary (39) [ 97%] 67 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [ 0%] 0 of 1 [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [7c/0c2d56] process > librarySearchData (53) [ 30%] 21 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/feed72] process > librarySearchData (57) [ 34%] 24 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [23/c1df00] process > librarySearchData (10) [ 37%] 26 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [92/cdf3b5] process > librarySearchData (47) [ 39%] 27 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [aa/027af0] process > librarySearchData (63) [ 40%] 28 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [28/9c4e6b] process > librarySearchData (50) [ 43%] 30 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [24/74ea4f] process > librarySearchData (46) [ 44%] 31 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [30/157c3e] process > librarySearchData (23) [ 46%] 32 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [fe/9cb11b] process > librarySearchData (36) [ 47%] 33 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b9/7d632a] process > librarySearchData (49) [ 49%] 34 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [d3/91e2cd] process > librarySearchData (8) [ 50%] 35 of 69 [- ] process > librarymergeResults - [2e/5af334] process > summaryLibrary (51) [ 98%] 68 of 69 [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [53/f56053] process > librarySearchData (12) [ 52%] 36 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [23/b01103] process > librarySearchData (15) [ 53%] 37 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [83/adb6bc] process > librarySearchData (11) [ 55%] 38 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [74/349aea] process > librarySearchData (27) [ 56%] 39 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [3e/d8c35f] process > librarySearchData (62) [ 57%] 40 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [f4/1b338d] process > librarySearchData (4) [ 59%] 41 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [2c/801305] process > librarySearchData (19) [ 60%] 42 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [59/f59684] process > librarySearchData (58) [ 62%] 43 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [bf/278da6] process > librarySearchData (60) [ 63%] 44 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [d9/09882f] process > librarySearchData (17) [ 65%] 45 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [d4/7bbe6f] process > librarySearchData (31) [ 66%] 46 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [52/1b3a15] process > librarySearchData (26) [ 69%] 48 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b6/fb0258] process > librarySearchData (45) [ 71%] 49 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [01/b0fcde] process > librarySearchData (37) [ 72%] 50 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [03/070266] process > librarySearchData (20) [ 73%] 51 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [d7/7e76cf] process > librarySearchData (59) [ 75%] 52 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [4b/a998fd] process > librarySearchData (54) [ 76%] 53 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [24/c5164a] process > librarySearchData (40) [ 78%] 54 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [06/fa1c3c] process > librarySearchData (18) [ 79%] 55 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [8e/404521] process > librarySearchData (41) [ 81%] 56 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [ec/03959a] process > librarySearchData (64) [ 82%] 57 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [56/8adb6c] process > librarySearchData (24) [ 84%] 58 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [a2/de948c] process > librarySearchData (16) [ 85%] 59 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [a1/220f39] process > librarySearchData (65) [ 86%] 60 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [4c/226735] process > librarySearchData (28) [ 88%] 61 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [e5/724113] process > librarySearchData (66) [ 89%] 62 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [fb/211510] process > librarySearchData (7) [ 91%] 63 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [6d/5da808] process > librarySearchData (52) [ 92%] 64 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [d6/0f5ed6] process > librarySearchData (68) [ 94%] 65 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [02/7bd2f4] process > librarySearchData (51) [ 95%] 66 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [fd/f8a34a] process > librarySearchData (25) [ 97%] 67 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [33/d04324] process > librarySearchData (33) [ 98%] 68 of 69 [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (147) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [- ] process > librarymergeResults - [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (148) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [ 0%] 0 of 1 [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [- ] process > librarygetGNPSAnnotations - [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (149) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [100%] 1 of 1 ✔ [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [7f/826cf7] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1 [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (149) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [100%] 1 of 1 ✔ [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [7f/826cf7] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1 [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (149) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [100%] 1 of 1 ✔ [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [7f/826cf7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary [ 0%] 0 of 1 [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (150) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [100%] 1 of 1 ✔ [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [7f/826cf7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [9f/05deac] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML - [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (151) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [100%] 1 of 1 ✔ [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [7f/826cf7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [9f/05deac] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [9c/e24360] process > createNetworkGraphML (1) [ 0%] 0 of 1 [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (151) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [100%] 1 of 1 ✔ [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [7f/826cf7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [9f/05deac] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [9c/e24360] process > createNetworkGraphML (1) [ 0%] 0 of 1 [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (151) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [100%] 1 of 1 ✔ [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [7f/826cf7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [9f/05deac] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [9c/e24360] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (151) [1e/209034] process > filesummary (1) [100%] 1 of 1 ✔ [ee/1653da] process > quantification_table_reform... [100%] 1 of 1 ✔ [90/8c0ae2] process > filter_spectra (1) [100%] 1 of 1 ✔ [b2/ba2231] process > librarySearchData (39) [100%] 69 of 69 ✔ [c7/4c6e12] process > librarymergeResults [100%] 1 of 1 ✔ [82/890d94] process > summaryLibrary (26) [100%] 69 of 69 ✔ [7f/826cf7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [9d/16da8e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/e3a895] process > calculatePairs (1) [100%] 1 of 1 ✔ [0f/7178b8] process > filterNetwork (1) [100%] 1 of 1 ✔ [2d/f38eb3] process > createMetadataFile (1) [100%] 1 of 1 ✔ [51/1c3eba] process > calculateGroupings (1) [100%] 1 of 1 ✔ [9f/05deac] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [9c/e24360] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [47/50f15b] process > createTallRawData (1) [100%] 1 of 1 ✔ Completed at: 22-Nov-2024 08:38:29 Duration : 13m CPU hours : 1.2 Succeeded : 151 nf_cmd.sh0000644000000000000000000000120114720040306011324 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_parameters.yaml -w /data/nf_data/server/nf_work/44576daacb844287930eb5655fb5f4ad -with-report /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_report.html -with-timeline /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_dag.html -with-weblog http://localhost:4000/nf_weblog/44576daacb844287930eb5655fb5f4ad -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014720041721011575 5ustar rootrootnf_output/clustering/0000755000000000000000000000000014720040331013750 5ustar rootrootnf_output/clustering/featuretable_reformated.csv0000644000000000000000000005202214720040327021346 0ustar rootrootrow ID,row m/z,row retention time,intensity_measure,ion_mobility,ion_mobility_unit,ccs,correlation 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93.0326 290.0 105.0364 110.0 119.0522 1300.0 119.0871 140.0 122.0287 130.0 129.0192 210.0 133.0352 130.0 134.0363 220.0 134.042 110.0 135.036 130.0 150.0485 150.0 161.0314 250.0 163.033 210.0 163.0539 110.0 END IONS BEGIN IONS SCANS=146 PEPMASS=297.0591 CHARGE=-1 COLLISION_ENERGY=0.0 60.0157 150.0 61.0142 160.0 75.0063 1200.0 89.0191 220.0 107.0398 110.0 117.0099 220.0 133.0263 250.0 134.0361 430.0 135.0392 460.0 320.5132 120.0 810.6963 100.0 END IONS BEGIN IONS SCANS=147 PEPMASS=177.018 CHARGE=-1 COLLISION_ENERGY=0.0 77.0401 300.0 79.0534 970.0 82.0452 130.0 89.0372 1200.0 89.0637 120.0 91.054 180.0 91.0618 180.0 93.0327 320.0 105.0316 730.0 105.0572 120.0 106.0409 390.0 107.0492 1300.0 107.0795 130.0 108.021 160.0 108.0602 110.0 109.0316 170.0 112.8314 240.0 117.0312 500.0 117.0366 490.0 119.0508 170.0 132.0176 110.0 133.0277 1700.0 133.0908 110.0 134.035 8600.0 134.1399 220.0 134.144 210.0 134.3307 110.0 134.4763 110.0 134.7982 140.0 135.043 49000.0 135.5538 120.0 135.6186 130.0 135.6804 110.0 135.7979 100.0 136.0467 5200.0 136.1325 170.0 136.1842 230.0 136.2651 110.0 137.0421 130.0 137.942 110.0 149.0197 210.0 150.0249 200.0 152.0315 110.0 177.0157 1400.0 178.0135 200.0 179.0399 180.0 196.0379 180.0 453.5813 100.0 465.3305 120.0 551.8469 280.0 END IONS BEGIN IONS SCANS=148 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=149 PEPMASS=309.0609 CHARGE=-1 COLLISION_ENERGY=0.0 71.0108 140.0 75.0077 1000.0 85.0342 210.0 99.0091 590.0 101.0337 110.0 118.3429 120.0 119.0501 5900.0 119.1414 310.0 119.3274 130.0 120.0517 890.0 125.0905 130.0 127.0502 150.0 129.0231 700.0 133.0277 770.0 134.0342 460.0 135.0423 1100.0 136.0486 290.0 141.2667 160.0 147.0264 410.0 149.0375 570.0 151.0374 200.0 152.9905 230.0 161.0219 1800.0 162.0279 640.0 163.0375 7600.0 163.5622 100.0 164.0401 1100.0 165.0397 2400.0 165.0924 290.0 165.1503 140.0 167.0191 110.0 179.0317 1600.0 180.0299 120.0 193.0464 520.0 194.0561 130.0 206.0326 100.0 281.047 130.0 311.005 200.0 END IONS BEGIN IONS SCANS=150 PEPMASS=377.0851 CHARGE=-1 COLLISION_ENERGY=0.0 65.0381 110.0 72.9926 1200.0 73.0102 140.0 96.968 120.0 107.0458 180.0 113.0251 200.0 123.0458 640.0 132.0167 220.0 133.0269 530.0 134.04 350.0 135.0452 6000.0 135.5137 130.0 136.0452 380.0 136.0498 220.0 137.1569 120.0 149.0229 130.0 161.0183 320.0 161.0241 450.0 177.013 110.0 179.0323 240.0 269.0754 120.0 273.0728 150.0 END IONS BEGIN IONS SCANS=151 PEPMASS=179.0332 CHARGE=-1 COLLISION_ENERGY=0.0 79.0539 140.0 89.0388 380.0 106.0469 150.0 134.035 100.0 135.0423 160.0 END IONS BEGIN IONS SCANS=152 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=153 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=154 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=155 PEPMASS=557.0899 CHARGE=-1 COLLISION_ENERGY=0.0 105.0186 1200.0 134.0381 320.0 157.0251 810.0 161.0247 850.0 162.0328 160.0 179.0359 610.0 179.0812 120.0 180.0415 190.0 183.0034 180.0 184.0103 180.0 201.0149 2500.0 201.1035 190.0 202.022 360.0 215.0325 260.0 289.0308 340.0 290.0352 200.0 335.049 100.0 END IONS BEGIN IONS SCANS=156 PEPMASS=695.1422 CHARGE=-1 COLLISION_ENERGY=0.0 72.9892 170.0 77.0414 120.0 97.0033 290.0 109.0262 900.0 133.0213 120.0 135.0433 440.0 136.0423 150.0 157.0354 170.0 161.0243 150.0 179.0286 1000.0 179.0775 160.0 185.0234 330.0 186.0359 250.0 197.0403 700.0 197.107 110.0 201.0255 170.0 221.231 100.0 225.0856 150.0 240.065 190.0 242.9873 160.0 251.0732 150.0 268.0914 580.0 269.0678 150.0 270.0795 130.0 280.0904 190.0 285.0752 230.0 294.0693 430.0 295.0572 570.0 296.07 160.0 312.0776 720.0 313.0794 110.0 330.0935 200.0 355.0343 180.0 356.0745 170.0 357.079 100.0 395.0748 200.0 END IONS BEGIN IONS SCANS=157 PEPMASS=267.0484 CHARGE=-1 COLLISION_ENERGY=0.0 75.0068 960.0 103.0056 140.0 105.0154 1400.0 132.0131 130.0 133.0256 1000.0 134.023 120.0 135.0405 400.0 161.0185 330.0 END IONS BEGIN IONS SCANS=158 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=159 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=160 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=161 PEPMASS=377.0857 CHARGE=-1 COLLISION_ENERGY=0.0 72.9897 260.0 119.0356 150.0 135.0453 1400.0 136.0482 520.0 147.0212 120.0 149.0545 140.0 161.023 1800.0 161.126 100.0 162.0262 320.0 164.0426 120.0 179.0333 690.0 197.0509 230.0 198.0493 350.0 246.0767 110.0 260.7151 100.0 262.9103 170.0 341.1166 160.0 379.1961 530.0 379.2625 120.0 END IONS BEGIN IONS SCANS=162 PEPMASS=557.089 CHARGE=-1 COLLISION_ENERGY=0.0 105.0192 410.0 105.045 140.0 157.022 100.0 179.0358 200.0 201.0161 680.0 215.0383 100.0 219.0527 140.0 267.0439 530.0 268.0462 260.0 289.0305 3700.0 289.1029 250.0 289.1871 170.0 290.0357 580.0 291.0182 130.0 330.1357 130.0 395.0707 120.0 557.1082 130.0 559.1622 150.0 END IONS BEGIN IONS SCANS=163 PEPMASS=706.1729 CHARGE=-1 COLLISION_ENERGY=0.0 109.0444 130.0 135.0527 170.0 136.0435 160.0 179.0347 340.0 197.0405 480.0 198.0465 120.0 210.1284 130.0 212.0533 110.0 226.0609 130.0 241.0913 110.0 257.0585 110.0 281.049 150.0 332.1628 110.0 348.1592 120.0 376.1603 160.0 382.0149 140.0 392.1834 120.0 402.1362 120.0 420.1484 280.0 422.1404 100.0 427.1392 160.0 438.1717 110.0 468.0944 150.0 530.0878 130.0 618.1606 260.0 662.1804 240.0 663.1897 120.0 688.1571 150.0 706.1769 790.0 707.215 360.0 709.186 210.0 END IONS BEGIN IONS SCANS=164 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=165 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=166 PEPMASS=311.0748 CHARGE=-1 COLLISION_ENERGY=0.0 69.043 150.0 71.0137 130.0 75.0069 1100.0 75.9555 100.0 85.0309 180.0 87.0062 190.0 88.0128 180.0 93.0327 250.0 119.0509 1800.0 120.0549 240.0 133.0256 150.0 133.0305 150.0 164.0383 150.0 END IONS BEGIN IONS SCANS=167 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=168 PEPMASS=325.0895 CHARGE=-1 COLLISION_ENERGY=0.0 75.0105 1100.0 77.0391 100.0 93.0338 230.0 105.0394 180.0 117.0341 290.0 119.0491 520.0 120.0558 140.0 121.0608 120.0 133.0359 110.0 134.0361 810.0 135.0487 130.0 149.0193 160.0 161.0234 550.0 163.0393 330.0 179.0532 120.0 183.0428 110.0 197.0551 220.0 207.0339 100.0 670.5752 110.0 END IONS BEGIN IONS SCANS=169 PEPMASS=695.1438 CHARGE=-1 COLLISION_ENERGY=0.0 72.9931 230.0 109.027 270.0 135.0444 1100.0 136.0437 240.0 141.0135 120.0 161.0219 350.0 179.0361 340.0 180.0366 280.0 184.0415 110.0 185.02 480.0 197.0432 360.0 197.0767 130.0 203.0293 180.0 223.0729 120.0 225.0911 150.0 228.0287 100.0 239.0721 180.0 241.075 120.0 251.0734 300.0 253.0454 380.0 268.0976 260.0 277.0584 270.0 278.05 140.0 284.0903 160.0 294.074 680.0 295.0646 850.0 312.0887 840.0 312.1571 110.0 339.075 150.0 354.0566 260.0 358.0842 130.0 533.1346 100.0 617.0235 260.0 END IONS BEGIN IONS SCANS=170 PEPMASS=325.0911 CHARGE=-1 COLLISION_ENERGY=0.0 69.0333 220.0 75.0102 770.0 88.7756 150.0 106.0393 220.0 117.0377 180.0 119.0494 830.0 130.0402 140.0 133.0246 750.0 134.0382 410.0 135.0504 120.0 157.0301 120.0 161.0244 170.0 163.0391 120.0 252.0785 150.0 END IONS BEGIN IONS SCANS=171 PEPMASS=309.0605 CHARGE=-1 COLLISION_ENERGY=0.0 71.0159 380.0 72.993 200.0 75.0104 1200.0 93.0338 220.0 99.0135 340.0 101.0226 100.0 105.0226 170.0 118.0389 120.0 119.0483 1200.0 120.0529 220.0 132.0167 120.0 133.0276 1300.0 133.0867 100.0 134.029 210.0 135.0422 1900.0 136.0466 520.0 142.0036 180.0 145.0224 140.0 161.0272 600.0 177.0604 260.0 221.0544 110.0 END IONS BEGIN IONS SCANS=172 PEPMASS=341.0866 CHARGE=-1 COLLISION_ENERGY=0.0 71.0144 360.0 73.0295 400.0 75.0082 420.0 77.0122 100.0 89.0419 230.0 105.077 120.0 106.039 130.0 117.0339 960.0 119.0496 130.0 133.0261 210.0 134.0358 5500.0 134.116 150.0 134.1427 150.0 135.0417 560.0 147.0469 180.0 149.0596 300.0 178.0227 180.0 END IONS BEGIN IONS SCANS=173 PEPMASS=706.1745 CHARGE=-1 COLLISION_ENERGY=0.0 135.044 530.0 136.0431 110.0 179.032 190.0 180.031 220.0 193.0151 410.0 197.0475 160.0 198.0495 140.0 269.0707 110.0 323.0906 100.0 335.0605 110.0 356.1284 180.0 371.1227 260.0 376.1516 490.0 402.1128 100.0 405.151 100.0 420.138 130.0 438.152 180.0 439.9955 110.0 440.0574 160.0 464.1232 200.0 512.1921 180.0 519.1349 120.0 526.135 120.0 527.143 300.0 547.104 160.0 618.1596 130.0 663.2158 120.0 706.1763 1700.0 706.3552 120.0 706.4094 150.0 707.1794 580.0 707.3859 140.0 708.1978 380.0 709.1726 140.0 END IONS BEGIN IONS SCANS=174 PEPMASS=473.2002 CHARGE=-1 COLLISION_ENERGY=0.0 89.0253 140.0 113.0214 110.0 116.9668 120.0 120.0502 150.0 153.0885 120.0 161.0539 210.0 205.116 270.0 311.0599 240.0 312.058 160.0 318.1405 180.0 END IONS BEGIN IONS SCANS=175 PEPMASS=479.0813 CHARGE=-1 COLLISION_ENERGY=0.0 99.0433 170.0 112.006 200.0 148.9799 190.0 149.0215 180.0 153.0198 100.0 153.7001 120.0 170.0137 130.0 178.9968 210.0 219.0506 190.0 228.0314 110.0 242.0185 510.0 243.0296 170.0 259.0154 110.0 271.0209 700.0 272.0263 160.0 287.017 540.0 287.084 110.0 288.0187 290.0 289.0074 150.0 295.0697 170.0 316.0206 1500.0 317.0218 270.0 END IONS BEGIN IONS SCANS=176 PEPMASS=281.065 CHARGE=-1 COLLISION_ENERGY=0.0 75.0084 160.0 93.0312 220.0 119.0517 120.0 135.0443 180.0 END IONS BEGIN IONS SCANS=177 PEPMASS=695.1431 CHARGE=-1 COLLISION_ENERGY=0.0 72.995 140.0 98.0068 230.0 109.0306 920.0 109.0617 250.0 109.6338 160.0 117.0326 160.0 135.0447 290.0 148.0474 100.0 151.037 340.0 161.0296 210.0 179.033 500.0 180.0405 190.0 185.0208 340.0 186.0344 300.0 197.0414 330.0 204.0371 160.0 207.0406 120.0 239.0637 130.0 241.0825 250.0 251.0788 120.0 254.0424 170.0 268.1034 140.0 269.0764 170.0 287.1911 100.0 292.9894 150.0 295.0567 570.0 296.0598 310.0 312.0833 250.0 313.0682 300.0 453.0236 130.0 542.0669 110.0 635.2121 140.0 END IONS BEGIN IONS SCANS=178 PEPMASS=479.081 CHARGE=-1 COLLISION_ENERGY=0.0 72.9902 260.0 88.0364 120.0 99.0417 620.0 101.7311 100.0 119.486 160.0 150.9991 180.0 151.0047 330.0 159.0492 120.0 214.0298 160.0 225.1123 130.0 242.0177 120.0 243.0291 120.0 243.9989 200.0 257.0354 160.0 270.0064 150.0 270.013 410.0 271.0148 130.0 271.0227 720.0 271.0802 140.0 272.031 180.0 287.0182 230.0 288.0183 110.0 301.9049 130.0 303.0447 160.0 316.0193 4600.0 316.1756 110.0 317.0221 2000.0 318.0293 310.0 318.0399 120.0 333.976 110.0 346.9253 170.0 385.1312 110.0 393.9637 100.0 410.1304 110.0 479.0796 2300.0 479.2331 260.0 480.078 620.0 480.9536 110.0 481.1077 230.0 481.2264 130.0 717.1483 120.0 END IONS BEGIN IONS SCANS=179 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=180 PEPMASS=347.0757 CHARGE=-1 COLLISION_ENERGY=0.0 87.0092 170.0 109.0291 790.0 119.0483 210.0 135.0401 270.0 159.075 100.0 161.0596 1300.0 162.0598 100.0 178.0232 150.0 185.0257 110.0 185.056 230.0 187.0763 300.0 191.0661 160.0 199.0715 210.0 211.0769 100.0 215.1038 420.0 261.1177 130.0 END IONS BEGIN IONS SCANS=181 PEPMASS=281.0648 CHARGE=-1 COLLISION_ENERGY=0.0 79.9543 160.0 119.0497 1800.0 119.1194 110.0 120.0546 240.0 120.3918 110.0 135.0271 900.0 157.0254 120.0 162.0214 220.0 163.0356 1500.0 164.0438 180.0 183.0515 110.0 198.9911 140.0 207.0522 230.0 352.7779 270.0 END IONS BEGIN IONS SCANS=182 PEPMASS=295.0805 CHARGE=-1 COLLISION_ENERGY=0.0 75.0056 160.0 79.9645 220.0 85.0297 110.0 87.0431 250.0 117.033 160.0 119.0463 580.0 133.0293 340.0 133.0718 110.0 135.0398 180.0 901.8139 110.0 END IONS BEGIN IONS SCANS=183 PEPMASS=557.1729 CHARGE=-1 COLLISION_ENERGY=0.0 135.045 170.0 180.0392 190.0 189.0425 120.0 227.086 150.0 241.0449 140.0 268.1652 110.0 335.0448 280.0 338.9988 120.0 END IONS BEGIN IONS SCANS=184 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=185 PEPMASS=555.1581 CHARGE=-1 COLLISION_ENERGY=0.0 89.0254 190.0 119.0491 120.0 122.0576 260.0 129.8709 150.0 135.0421 220.0 151.0361 160.0 161.0194 290.0 239.0776 100.0 269.0777 110.0 313.055 140.0 335.0472 230.0 350.0449 200.0 375.0951 140.0 END IONS BEGIN IONS SCANS=186 PEPMASS=565.189 CHARGE=-1 COLLISION_ENERGY=0.0 179.0308 210.0 212.0784 150.0 239.051 120.0 245.0725 110.0 324.1009 100.0 347.0046 110.0 END IONS BEGIN IONS SCANS=187 PEPMASS=281.0649 CHARGE=-1 COLLISION_ENERGY=0.0 119.0468 150.0 121.0457 180.0 251.8583 100.0 302.8098 100.0 806.4909 280.0 END IONS BEGIN IONS SCANS=188 PEPMASS=163.0385 CHARGE=-1 COLLISION_ENERGY=0.0 65.039 280.0 79.9614 110.0 93.0314 570.0 93.0583 130.0 117.0286 130.0 396.8529 160.0 564.992 100.0 END IONS BEGIN IONS SCANS=189 PEPMASS=251.0544 CHARGE=-1 COLLISION_ENERGY=0.0 75.0079 260.0 76.011 210.0 93.0336 110.0 105.0174 300.0 112.0418 220.0 119.0526 160.0 END IONS BEGIN IONS SCANS=190 PEPMASS=163.0387 CHARGE=-1 COLLISION_ENERGY=0.0 91.0522 130.0 93.0398 290.0 94.0391 250.0 117.0277 130.0 119.0536 320.0 END IONS BEGIN IONS SCANS=191 PEPMASS=449.2002 CHARGE=-1 COLLISION_ENERGY=0.0 71.0134 490.0 71.0384 130.0 89.0307 110.0 95.0117 120.0 99.0453 300.0 107.0124 130.0 113.0287 130.0 155.0676 120.0 209.1131 420.0 210.1158 190.0 END IONS BEGIN IONS SCANS=192 PEPMASS=471.1824 CHARGE=-1 COLLISION_ENERGY=0.0 71.015 270.0 97.0074 140.0 109.0296 140.0 109.0727 110.0 113.0283 260.0 141.0152 210.0 148.9098 100.0 159.0349 110.0 207.136 120.0 225.1442 200.0 231.0979 400.0 232.1003 170.0 233.1038 180.0 249.106 310.0 273.1143 140.0 292.1153 110.0 307.1479 180.0 633.5078 190.0 743.0288 120.0 END IONS BEGIN IONS SCANS=193 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=194 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=195 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=196 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=197 PEPMASS=415.1953 CHARGE=-1 COLLISION_ENERGY=0.0 71.0213 170.0 89.0222 100.0 179.0479 120.0 254.0807 110.0 268.1228 110.0 279.1249 110.0 END IONS BEGIN IONS SCANS=198 PEPMASS=706.1743 CHARGE=-1 COLLISION_ENERGY=0.0 179.0214 110.0 197.0406 270.0 224.0555 350.0 266.1478 220.0 279.0611 120.0 333.1731 110.0 345.0897 130.0 348.1619 240.0 372.0574 200.0 392.1497 140.0 394.1611 130.0 420.131 390.0 464.1324 290.0 468.0912 110.0 508.1168 280.0 509.1251 240.0 536.9884 130.0 574.2149 120.0 591.1911 110.0 618.1645 170.0 706.1705 1300.0 707.1844 800.0 707.3791 180.0 708.2318 120.0 709.13 150.0 END IONS BEGIN IONS SCANS=199 PEPMASS=309.1538 CHARGE=-1 COLLISION_ENERGY=0.0 71.0285 110.0 86.9805 120.0 109.0279 150.0 117.0328 140.0 120.0514 110.0 134.0357 1900.0 134.0906 120.0 135.0393 230.0 161.0196 140.0 163.1065 140.0 203.8282 230.0 207.04 100.0 211.0633 110.0 399.3154 130.0 END IONS BEGIN IONS SCANS=200 PEPMASS=299.1252 CHARGE=-1 COLLISION_ENERGY=0.0 80.9662 200.0 132.042 240.0 END IONS BEGIN IONS SCANS=201 PEPMASS=471.1834 CHARGE=-1 COLLISION_ENERGY=0.0 89.0261 120.0 95.0159 100.0 99.0432 140.0 101.0192 130.0 107.1335 150.0 132.0513 160.0 141.0184 150.0 189.0821 130.0 190.0901 130.0 208.0322 220.0 209.1162 310.0 225.142 120.0 231.0945 960.0 231.1722 110.0 249.1132 170.0 251.1195 140.0 393.1585 140.0 411.1452 120.0 END IONS BEGIN IONS SCANS=202 PEPMASS=921.3886 CHARGE=-1 COLLISION_ENERGY=0.0 71.0093 180.0 101.0241 230.0 113.019 260.0 119.0314 130.0 179.0553 140.0 209.1093 270.0 225.1431 210.0 231.0982 500.0 249.1053 180.0 258.0841 120.0 269.1447 120.0 291.1176 4400.0 291.1962 180.0 291.2768 170.0 292.1197 1500.0 292.1791 200.0 307.1447 120.0 319.135 180.0 385.1145 170.0 389.1701 140.0 411.162 1800.0 412.1646 400.0 413.0823 120.0 413.1422 110.0 422.8552 140.0 429.1495 140.0 449.1941 110.0 450.2091 180.0 471.1838 10000.0 471.8625 170.0 471.9191 120.0 472.1857 2500.0 472.3081 180.0 473.1754 460.0 473.1867 530.0 474.1915 120.0 808.0424 110.0 845.2779 110.0 END IONS BEGIN IONS SCANS=203 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=204 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=205 PEPMASS=449.2005 CHARGE=-1 COLLISION_ENERGY=0.0 71.0124 440.0 85.0316 190.0 89.0232 220.0 95.0135 140.0 99.0452 590.0 101.0214 370.0 109.0758 100.0 131.0359 140.0 165.1285 110.0 191.1031 150.0 207.1393 200.0 208.1441 110.0 209.1143 810.0 209.1571 170.0 210.1273 130.0 227.1212 260.0 251.1391 160.0 END IONS BEGIN IONS SCANS=206 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=207 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=208 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=209 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=210 PEPMASS=415.1955 CHARGE=-1 COLLISION_ENERGY=0.0 119.0451 110.0 133.0269 150.0 141.0906 140.0 152.064 130.0 256.0235 170.0 END IONS BEGIN IONS SCANS=211 PEPMASS=405.1669 CHARGE=-1 COLLISION_ENERGY=0.0 207.0603 160.0 301.0095 110.0 370.9145 140.0 END IONS BEGIN IONS SCANS=212 PEPMASS=627.1325 CHARGE=-1 COLLISION_ENERGY=0.0 72.9915 170.0 105.0181 2600.0 105.0754 130.0 106.0218 110.0 109.0348 140.0 133.0424 120.0 135.0391 200.0 136.0508 110.0 161.0224 4600.0 161.1383 140.0 161.4838 110.0 162.0263 120.0 179.0388 470.0 197.0419 780.0 200.2322 120.0 212.9373 230.0 243.0627 240.0 255.0851 110.0 258.1503 100.0 267.0509 780.0 297.0749 170.0 334.983 270.0 341.0576 250.0 359.0747 680.0 360.0778 280.0 383.9799 120.0 409.0145 110.0 416.2127 170.0 439.0365 110.0 443.086 100.0 447.0739 170.0 447.9636 150.0 461.1549 120.0 470.0539 110.0 521.1086 150.0 540.237 100.0 543.0477 140.0 595.1722 120.0 627.1336 980.0 627.4347 120.0 627.9972 230.0 628.1295 860.0 629.1356 180.0 630.0512 120.0 754.0378 110.0 END IONS BEGIN IONS SCANS=213 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=214 PEPMASS=569.0938 CHARGE=-1 COLLISION_ENERGY=0.0 72.9936 1700.0 73.0703 120.0 81.0344 140.0 96.9608 220.0 108.0204 130.0 109.0296 710.0 121.0258 160.0 123.0494 490.0 135.0447 4700.0 135.1446 310.0 135.2145 120.0 136.0479 180.0 137.0193 120.0 151.0294 100.0 161.0568 500.0 175.0359 110.0 179.0359 1400.0 180.048 130.0 185.0591 480.0 186.06 180.0 197.0421 1100.0 198.0561 120.0 207.1291 130.0 211.055 250.0 212.0853 130.0 213.0863 210.0 215.1081 710.0 216.1065 220.0 223.0725 140.0 235.0198 140.0 239.0659 250.0 240.0823 180.0 241.0861 2000.0 241.1528 150.0 241.2122 110.0 242.0906 240.0 251.0624 320.0 252.0757 270.0 255.0632 140.0 257.0719 300.0 259.0976 120.0 267.0584 120.0 284.0565 250.0 285.0703 450.0 291.1262 100.0 301.0736 110.0 327.0565 140.0 654.4836 120.0 975.1094 170.0 END IONS BEGIN IONS SCANS=215 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=216 PEPMASS=295.0806 CHARGE=-1 COLLISION_ENERGY=0.0 72.9956 120.0 75.0087 1200.0 104.0261 150.0 133.0485 220.0 134.0358 260.0 180.8335 170.0 END IONS BEGIN IONS SCANS=217 PEPMASS=571.1071 CHARGE=-1 COLLISION_ENERGY=0.0 72.993 720.0 78.9429 120.0 135.046 1400.0 137.0498 210.0 138.1342 110.0 148.0217 180.0 179.0309 590.0 180.0358 160.0 186.0633 140.0 197.0436 290.0 198.0445 190.0 215.1015 250.0 216.1049 210.0 222.0641 190.0 223.0735 210.0 239.0679 130.0 240.0826 150.0 241.0865 1200.0 241.1709 110.0 242.0808 130.0 265.0654 140.0 267.0637 100.0 286.0775 120.0 288.0794 120.0 295.0617 160.0 END IONS BEGIN IONS SCANS=218 PEPMASS=539.1171 CHARGE=-1 COLLISION_ENERGY=0.0 72.9937 260.0 79.06 110.0 107.0493 120.0 110.0313 120.0 125.0485 150.0 133.0303 120.0 135.0452 1800.0 135.1452 100.0 136.0519 130.0 148.9016 110.0 149.0645 110.0 159.0481 140.0 161.0228 1400.0 161.0855 120.0 162.0287 210.0 175.0334 160.0 179.0369 460.0 190.9942 170.0 197.0398 480.0 231.1008 150.0 251.0707 110.0 267.0617 180.0 269.0831 210.0 279.0581 180.0 297.0733 400.0 351.0687 130.0 END IONS BEGIN IONS SCANS=219 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=220 PEPMASS=569.0938 CHARGE=-1 COLLISION_ENERGY=0.0 72.9925 230.0 135.0442 2700.0 136.0483 340.0 136.0829 100.0 137.048 190.0 151.0407 480.0 179.0308 1200.0 180.0331 120.0 197.0436 2700.0 197.1386 190.0 197.1723 110.0 198.0486 300.0 213.0854 180.0 215.104 730.0 230.3636 190.0 240.0747 250.0 241.0894 1200.0 242.0901 110.0 243.069 120.0 243.1172 110.0 257.0863 220.0 259.097 750.0 260.1083 210.0 283.0599 290.0 285.0724 1300.0 285.1432 170.0 286.0826 320.0 299.0427 130.0 301.0686 220.0 301.5101 120.0 302.0674 170.0 311.0552 410.0 329.0691 470.0 347.0787 330.0 348.0711 420.0 348.1252 110.0 349.0504 120.0 355.0784 100.0 373.0772 140.0 390.9875 150.0 393.1244 110.0 429.0034 110.0 439.1349 370.0 440.1296 250.0 465.1171 220.0 481.1101 390.0 483.1415 270.0 493.0992 140.0 509.1104 160.0 527.1092 430.0 528.1175 130.0 531.0572 140.0 531.2665 150.0 535.0807 110.0 565.0578 160.0 571.0989 1500.0 571.1798 220.0 571.2712 140.0 572.1183 420.0 END IONS BEGIN IONS SCANS=221 PEPMASS=293.0655 CHARGE=-1 COLLISION_ENERGY=0.0 72.9977 150.0 75.0104 500.0 75.0367 110.0 93.0344 220.0 117.0342 900.0 119.0511 700.0 120.0541 210.0 120.9373 110.0 129.0212 190.0 133.0264 330.0 133.0502 170.0 134.0286 160.0 135.0369 250.0 145.0282 730.0 145.0887 130.0 161.0239 280.0 END IONS BEGIN IONS SCANS=222 PEPMASS=339.0501 CHARGE=-1 COLLISION_ENERGY=0.0 85.0305 100.0 87.0051 250.0 109.0273 110.0 115.0773 140.0 145.0466 120.0 157.0292 560.0 158.031 170.0 181.0679 240.0 196.0434 160.0 197.0607 270.0 207.0535 170.0 220.0523 110.0 221.06 250.0 223.0353 140.0 226.0626 140.0 229.0117 490.0 230.0119 180.0 237.0545 150.0 248.0489 120.0 249.0565 220.0 250.0577 230.0 264.0477 180.0 265.0441 180.0 267.0639 230.0 277.0586 280.0 END IONS BEGIN IONS SCANS=223 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=224 PEPMASS=537.1022 CHARGE=-1 COLLISION_ENERGY=0.0 68.0248 190.0 71.0163 130.0 72.9941 3400.0 72.997 350.0 73.9945 230.0 74.9987 200.0 83.0115 170.0 85.0282 180.0 105.911 160.0 107.0524 170.0 109.0307 1900.0 109.0576 130.0 110.0257 120.0 121.029 240.0 123.0444 2400.0 133.0227 120.0 133.0307 780.0 133.063 110.0 134.0349 310.0 134.065 110.0 134.9461 100.0 135.0445 16000.0 135.101 390.0 135.1418 180.0 135.1524 110.0 135.307 100.0 136.0435 370.0 136.05 720.0 137.0203 110.0 139.037 110.0 143.0465 280.0 145.0234 190.0 145.03 100.0 146.0286 140.0 147.0471 570.0 151.0345 120.0 151.041 110.0 157.9681 100.0 159.0381 350.0 159.0431 240.0 161.0229 7800.0 161.088 150.0 161.1397 110.0 162.0245 1100.0 167.9472 190.0 171.9362 300.0 171.9429 120.0 175.0353 120.0 175.0412 650.0 175.9411 160.0 178.0177 100.0 179.0334 10000.0 179.1494 150.0 179.1541 140.0 180.0316 210.0 180.0369 730.0 180.0409 120.0 182.0957 110.0 185.0254 480.0 185.04 130.0 186.0269 250.0 187.0367 160.0 187.0675 100.0 188.0586 100.0 197.0442 4200.0 197.0873 230.0 197.1387 110.0 198.0472 240.0 199.0683 260.0 207.0959 110.0 207.1479 130.0 211.039 160.0 211.0764 130.0 217.0398 140.0 223.0796 170.0 224.0809 140.0 225.0793 150.0 225.1075 110.0 227.0253 100.0 229.0119 1600.0 229.0195 150.0 229.0513 170.0 230.0107 190.0 230.0243 220.0 231.1058 150.0 235.0548 190.0 237.0525 120.0 239.0635 140.0 239.0705 120.0 240.072 110.0 240.0794 200.0 242.0823 160.0 243.0602 130.0 243.69 110.0 249.0515 360.0 249.1095 160.0 251.064 250.0 253.0873 680.0 253.0923 140.0 254.0521 150.0 254.0962 100.0 254.8179 140.0 255.0736 150.0 261.0495 140.0 265.0741 120.0 266.0474 110.0 266.086 240.0 266.9362 110.0 267.0599 410.0 267.0642 1600.0 268.0697 670.0 269.0713 480.0 269.0797 840.0 269.0876 650.0 270.07 370.0 270.0857 150.0 271.0922 570.0 271.1012 110.0 272.0929 250.0 272.1019 280.0 273.1019 270.0 277.0554 300.0 277.0598 120.0 279.0583 110.0 279.0647 690.0 280.0712 140.0 281.0384 100.0 281.0487 170.0 286.0647 120.0 291.1158 200.0 293.0449 180.0 293.0986 180.0 294.0448 260.0 295.0615 1600.0 295.1072 110.0 296.0641 740.0 297.0736 420.0 297.0851 200.0 298.0811 470.0 299.0725 110.0 300.0561 130.0 302.0391 120.0 309.125 120.0 312.0353 170.0 313.0695 230.0 315.0916 280.0 316.0471 180.0 320.8358 260.0 331.0943 200.0 338.0892 110.0 339.0521 550.0 340.0589 170.0 355.0865 120.0 388.565 110.0 411.1484 230.0 415.0993 200.0 443.0965 410.0 443.106 100.0 444.1113 130.0 445.1334 100.0 479.0753 100.0 502.1182 750.0 503.1189 110.0 END IONS BEGIN IONS SCANS=225 PEPMASS=609.1438 CHARGE=-1 COLLISION_ENERGY=0.0 89.0191 120.0 123.0418 120.0 135.0404 100.0 151.0001 490.0 161.0248 240.0 197.0447 270.0 215.1014 170.0 227.0288 180.0 240.0328 150.0 255.0314 190.0 256.0296 120.0 257.0762 190.0 262.0508 180.0 271.024 930.0 271.1213 130.0 272.0123 160.0 281.0462 200.0 300.0263 3400.0 300.1276 180.0 300.1853 130.0 301.0302 1400.0 301.1469 110.0 302.0399 440.0 303.5826 130.0 315.0508 240.0 331.5035 110.0 367.0008 160.0 455.021 140.0 831.73 120.0 END IONS BEGIN IONS SCANS=226 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=227 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=228 PEPMASS=323.0759 CHARGE=-1 COLLISION_ENERGY=0.0 87.0123 130.0 99.0085 240.0 105.0171 130.0 117.0338 400.0 118.0343 200.0 119.0479 710.0 130.0219 160.0 132.0157 120.0 134.0377 830.0 134.0724 180.0 151.0435 150.0 160.0171 360.0 179.047 230.0 221.1146 200.0 278.9014 180.0 END IONS BEGIN IONS SCANS=229 PEPMASS=305.1589 CHARGE=-1 COLLISION_ENERGY=0.0 80.422 110.0 91.0337 160.0 130.9644 120.0 151.1112 660.0 169.1196 1200.0 170.1266 230.0 171.1027 1500.0 171.1804 130.0 172.1095 180.0 213.1052 280.0 231.1243 130.0 232.1211 180.0 END IONS BEGIN IONS SCANS=230 PEPMASS=597.1214 CHARGE=-1 COLLISION_ENERGY=0.0 123.0443 140.0 135.0432 2100.0 135.0997 110.0 135.1481 120.0 136.0435 110.0 179.0296 370.0 186.0587 160.0 197.0453 370.0 198.6746 240.0 199.0663 160.0 199.1223 160.0 239.0728 180.0 267.0985 380.0 270.0756 110.0 273.1081 100.0 285.1159 110.0 289.0794 100.0 293.089 110.0 297.0393 230.0 341.0962 110.0 343.0472 110.0 420.0665 130.0 487.0077 120.0 END IONS BEGIN IONS SCANS=231 PEPMASS=405.168 CHARGE=-1 COLLISION_ENERGY=0.0 89.026 100.0 110.0277 140.0 119.0365 120.0 182.0438 140.0 241.0133 210.0 END IONS BEGIN IONS SCANS=232 PEPMASS=415.1954 CHARGE=-1 COLLISION_ENERGY=0.0 61.9874 130.0 78.9849 110.0 137.0235 220.0 143.0489 230.0 251.0755 170.0 268.1088 160.0 END IONS BEGIN IONS SCANS=233 PEPMASS=323.0758 CHARGE=-1 COLLISION_ENERGY=0.0 96.0097 350.0 134.0379 1100.0 135.0405 360.0 147.0226 220.0 149.0618 240.0 152.8936 160.0 160.0108 230.0 165.0166 120.0 171.063 180.0 175.0371 840.0 175.078 110.0 178.0332 110.0 193.0502 1100.0 232.8708 220.0 812.9989 170.0 END IONS BEGIN IONS SCANS=234 PEPMASS=275.1484 CHARGE=-1 COLLISION_ENERGY=0.0 152.1128 230.0 152.9117 130.0 END IONS BEGIN IONS SCANS=235 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=236 PEPMASS=571.1066 CHARGE=-1 COLLISION_ENERGY=0.0 72.9929 950.0 109.036 140.0 124.0426 160.0 134.0363 130.0 135.0424 1800.0 136.0456 110.0 160.0496 140.0 175.035 150.0 178.0289 130.0 179.0285 820.0 185.0527 390.0 197.0448 400.0 212.0334 130.0 214.1025 100.0 215.1029 250.0 223.0749 230.0 229.0063 190.0 239.069 250.0 241.081 1000.0 242.0784 180.0 299.046 170.0 END IONS BEGIN IONS SCANS=237 PEPMASS=419.0974 CHARGE=-1 COLLISION_ENERGY=0.0 62.4301 110.0 71.0134 140.0 71.4399 130.0 92.0305 160.0 93.0352 2400.0 93.1003 130.0 94.0386 110.0 97.0262 130.0 116.0567 100.0 135.0431 130.0 136.0141 110.0 137.0232 2300.0 137.0884 180.0 137.1317 110.0 138.0232 250.0 193.0889 120.0 231.0628 180.0 932.4429 100.0 END IONS BEGIN IONS SCANS=238 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=239 PEPMASS=597.1224 CHARGE=-1 COLLISION_ENERGY=0.0 72.9986 140.0 109.0287 740.0 134.8766 110.0 135.045 2700.0 135.1485 130.0 136.0515 360.0 165.0476 110.0 179.0319 940.0 197.0431 160.0 223.1085 130.0 224.0826 240.0 251.0962 210.0 267.0989 980.0 267.1582 160.0 268.0758 130.0 269.0814 120.0 270.0767 110.0 285.0555 110.0 285.1136 160.0 311.0781 300.0 434.1047 120.0 END IONS BEGIN IONS SCANS=240 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=241 PEPMASS=539.1176 CHARGE=-1 COLLISION_ENERGY=0.0 72.9942 1100.0 105.0342 210.0 109.0307 340.0 112.0455 130.0 123.0416 220.0 134.0336 110.0 135.0413 4100.0 135.1523 130.0 136.0488 240.0 137.0541 160.0 143.0551 110.0 147.0066 180.0 149.0552 130.0 161.0221 3000.0 161.1371 110.0 162.0276 530.0 163.0278 190.0 175.036 270.0 175.0458 140.0 175.0777 100.0 176.0407 140.0 179.0345 1200.0 179.0916 100.0 180.0296 150.0 181.0428 140.0 197.0437 1100.0 213.0179 160.0 223.0826 120.0 225.0459 180.0 231.0702 120.0 235.0676 100.0 240.0406 140.0 241.1174 100.0 242.0546 140.0 243.0895 140.0 244.0623 130.0 253.0815 260.0 256.0613 100.0 262.0551 120.0 269.0824 140.0 283.093 130.0 295.0588 110.0 297.076 320.0 299.0878 130.0 478.5978 120.0 END IONS BEGIN IONS SCANS=242 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=243 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=244 PEPMASS=561.0574 CHARGE=-1 COLLISION_ENERGY=0.0 79.9537 270.0 79.958 400.0 79.9621 150.0 83.0107 250.0 96.9603 18000.0 97.0144 260.0 97.0515 170.0 97.1429 110.0 97.1622 110.0 97.2791 120.0 97.3678 110.0 97.411 110.0 97.4649 150.0 97.9595 260.0 98.5021 110.0 98.9542 610.0 98.9622 320.0 119.0361 170.0 124.0433 150.0 135.0513 150.0 161.019 140.0 162.8315 140.0 173.0606 160.0 179.0347 810.0 186.0908 110.0 202.0152 190.0 214.9898 130.0 219.0329 220.0 234.0474 150.0 241.9829 140.0 244.9489 160.0 263.0738 140.0 268.8987 100.0 271.0193 160.0 271.0824 230.0 275.0586 140.0 300.0193 140.0 300.0285 110.0 300.1323 160.0 301.0266 140.0 316.0127 140.0 316.0249 650.0 325.0607 160.0 329.1295 120.0 329.1364 950.0 329.2097 110.0 331.0294 120.0 337.075 280.0 341.0353 120.0 382.0583 200.0 382.9495 150.0 383.1213 210.0 463.0934 290.0 517.0057 190.0 517.2943 130.0 521.0937 470.0 561.094 180.0 567.8279 120.0 571.1053 160.0 END IONS BEGIN IONS SCANS=245 PEPMASS=569.0942 CHARGE=-1 COLLISION_ENERGY=0.0 72.9939 4800.0 73.0374 140.0 73.0429 160.0 73.9953 370.0 89.022 250.0 89.0419 110.0 90.0426 130.0 96.9537 120.0 105.0315 190.0 108.0205 120.0 109.0282 1100.0 110.0336 310.0 119.0469 230.0 123.0445 1300.0 123.0507 190.0 123.0787 120.0 124.0456 240.0 129.0331 160.0 131.039 200.0 133.0269 390.0 134.0344 650.0 134.0886 140.0 135.0436 23000.0 135.1012 270.0 135.1479 190.0 135.1767 150.0 135.5035 140.0 135.5526 220.0 136.0452 1800.0 136.077 190.0 136.1109 110.0 137.0567 160.0 145.0238 100.0 148.0518 390.0 149.0618 330.0 151.0366 750.0 159.1204 180.0 161.0585 960.0 163.0375 110.0 172.9707 240.0 177.0187 540.0 178.0773 220.0 179.032 7600.0 179.1531 140.0 179.1581 130.0 179.5333 130.0 179.8131 100.0 179.9106 130.0 180.0343 1100.0 180.1504 130.0 185.0571 1700.0 185.0603 330.0 187.0693 200.0 187.0739 130.0 193.0473 180.0 195.0781 140.0 197.0433 16000.0 197.1025 290.0 197.1415 100.0 197.1686 150.0 198.0431 360.0 198.0479 210.0 198.0531 180.0 198.0597 440.0 198.1058 100.0 198.6358 120.0 199.0485 110.0 199.0601 180.0 199.0754 200.0 200.0493 160.0 200.074 170.0 202.9943 180.0 213.0928 490.0 213.0971 190.0 213.4456 120.0 214.0952 110.0 215.1066 3800.0 215.2419 100.0 216.1054 500.0 216.1119 130.0 216.1378 100.0 222.0636 150.0 223.0756 660.0 223.0798 150.0 226.0588 160.0 229.043 230.0 233.0471 170.0 238.0539 190.0 239.0677 300.0 239.0728 530.0 239.0807 160.0 240.0676 130.0 241.0858 7200.0 241.1658 130.0 241.2155 240.0 242.001 110.0 242.0842 1100.0 242.1428 120.0 243.0551 230.0 245.0045 170.0 250.06 190.0 251.0615 610.0 251.1354 110.0 252.0659 120.0 257.0715 250.0 257.0786 980.0 257.0859 210.0 258.6252 120.0 259.0882 120.0 259.0975 1800.0 265.0409 120.0 267.0629 880.0 267.0701 150.0 283.0529 130.0 283.0635 330.0 284.054 110.0 285.0757 5100.0 285.1758 130.0 285.2235 110.0 286.0729 520.0 297.0964 130.0 301.0681 1800.0 302.0762 780.0 303.084 1400.0 311.0461 390.0 311.0536 540.0 311.0626 450.0 312.0537 570.0 328.039 140.0 329.0578 720.0 329.0681 880.0 330.0678 220.0 330.0772 170.0 339.0407 170.0 340.0475 130.0 347.0642 480.0 347.0758 300.0 347.1322 150.0 349.0736 140.0 349.1498 100.0 355.0544 160.0 356.0449 220.0 359.0878 160.0 374.1514 190.0 408.177 110.0 413.203 160.0 419.1015 170.0 419.1454 170.0 438.1328 100.0 439.135 730.0 440.1292 250.0 440.1396 340.0 440.197 100.0 481.1123 180.0 482.1222 340.0 483.1313 650.0 483.529 130.0 493.0848 110.0 493.1119 220.0 494.1069 180.0 505.0782 200.0 507.0897 210.0 509.1039 450.0 509.1552 130.0 509.1735 110.0 510.1004 110.0 525.0966 120.0 527.1178 1800.0 528.1228 470.0 538.1791 110.0 553.0889 130.0 554.1205 120.0 569.2564 150.0 570.2607 150.0 571.1081 5500.0 571.2252 190.0 571.2651 140.0 571.9098 120.0 572.1088 1500.0 572.1812 200.0 573.0921 180.0 573.1162 100.0 586.4679 100.0 END IONS BEGIN IONS SCANS=246 PEPMASS=571.1079 CHARGE=-1 COLLISION_ENERGY=0.0 72.9943 1400.0 73.0258 200.0 107.0427 110.0 109.0312 230.0 123.0415 190.0 134.0329 160.0 135.0426 2200.0 135.4922 110.0 136.0456 160.0 179.0299 510.0 185.0575 210.0 197.0417 1200.0 197.2341 160.0 198.044 300.0 213.0891 190.0 215.0983 730.0 216.1067 300.0 223.0724 210.0 241.0802 1100.0 242.0849 160.0 243.0637 130.0 259.0996 100.0 267.0523 190.0 285.0703 120.0 311.0462 130.0 337.027 230.0 END IONS BEGIN IONS SCANS=247 PEPMASS=555.1151 CHARGE=-1 COLLISION_ENERGY=0.0 122.0349 260.0 135.0443 1900.0 137.0528 230.0 143.9941 160.0 161.02 220.0 179.0314 380.0 197.0442 1300.0 198.0549 150.0 225.0856 100.0 243.1065 330.0 269.0768 500.0 270.0794 220.0 288.0975 200.0 314.07 260.0 359.0736 270.0 376.0666 220.0 378.0781 130.0 463.0875 210.0 467.1315 220.0 470.8224 170.0 554.9891 170.0 556.1234 110.0 557.2667 110.0 557.9476 150.0 558.1444 270.0 END IONS BEGIN IONS SCANS=248 PEPMASS=593.0919 CHARGE=-1 COLLISION_ENERGY=0.0 109.0271 280.0 135.0416 280.0 158.0441 120.0 198.0496 100.0 236.987 230.0 278.0071 110.0 281.083 100.0 289.0478 160.0 307.0662 340.0 310.0687 230.0 311.1 150.0 325.0667 600.0 326.081 100.0 348.1772 110.0 351.0538 310.0 352.0599 140.0 359.15 150.0 369.0589 1700.0 369.1816 120.0 370.0642 430.0 371.0655 240.0 380.8933 110.0 384.9847 640.0 385.998 130.0 413.0423 190.0 463.0758 150.0 487.103 160.0 489.0969 130.0 495.2844 140.0 506.109 120.0 507.094 150.0 547.0016 240.0 593.088 720.0 594.08 160.0 594.3248 120.0 596.345 130.0 END IONS BEGIN IONS SCANS=249 PEPMASS=275.1489 CHARGE=-1 COLLISION_ENERGY=0.0 99.0995 120.0 171.0722 120.0 END IONS BEGIN IONS SCANS=250 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=251 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=252 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=253 PEPMASS=561.0573 CHARGE=-1 COLLISION_ENERGY=0.0 79.9562 530.0 96.9611 19000.0 97.0111 550.0 97.0239 190.0 97.0533 980.0 97.2803 110.0 97.4828 110.0 97.6432 110.0 97.9544 160.0 98.9538 760.0 101.0263 220.0 109.028 250.0 135.0479 170.0 144.0524 120.0 161.0243 270.0 179.0314 790.0 197.0333 150.0 209.0585 130.0 275.0699 110.0 293.0863 120.0 294.0633 130.0 299.9974 110.0 300.0301 210.0 301.0303 110.0 301.0456 190.0 301.0925 100.0 302.0407 190.0 309.0709 130.0 310.0595 110.0 325.1067 110.0 329.1393 1300.0 330.0427 270.0 330.1352 140.0 337.0667 140.0 354.9586 150.0 355.9617 160.0 371.1103 110.0 381.0585 310.0 383.0816 150.0 398.9163 190.0 400.9194 160.0 463.0692 100.0 463.0847 340.0 464.0817 150.0 517.9985 130.0 563.0077 250.0 563.0927 140.0 END IONS BEGIN IONS SCANS=254 PEPMASS=231.1229 CHARGE=-1 COLLISION_ENERGY=0.0 127.1095 190.0 156.9495 260.0 169.1199 170.0 171.1034 2300.0 171.1678 160.0 171.2214 140.0 172.1072 180.0 END IONS BEGIN IONS SCANS=255 PEPMASS=391.1027 CHARGE=-1 COLLISION_ENERGY=0.0 71.0192 110.0 72.9946 1100.0 80.0256 110.0 80.9649 120.0 115.0193 230.0 123.0435 1100.0 124.0538 270.0 133.0273 2800.0 134.0295 210.0 135.0446 2200.0 136.0485 170.0 151.0309 300.0 161.0233 4100.0 161.1283 150.0 161.2889 120.0 162.0252 720.0 162.1659 120.0 162.2961 120.0 179.029 190.0 179.0377 260.0 180.0397 120.0 212.0619 140.0 214.0544 180.0 END IONS BEGIN IONS SCANS=256 PEPMASS=463.0863 CHARGE=-1 COLLISION_ENERGY=0.0 63.027 130.0 83.0147 380.0 86.0577 100.0 92.0262 110.0 107.0108 410.0 107.016 120.0 108.0174 130.0 109.028 170.0 121.0286 280.0 124.018 160.0 130.0381 100.0 135.0061 160.0 136.0161 170.0 147.0413 100.0 148.0189 110.0 151.0042 1800.0 152.0015 350.0 152.0105 140.0 159.0387 430.0 161.0258 100.0 162.9993 220.0 174.0325 110.0 178.9902 260.0 179.0 170.0 179.037 120.0 188.0354 200.0 199.039 190.0 211.0255 150.0 212.0414 170.0 213.0209 110.0 215.0203 120.0 215.0257 130.0 216.0383 160.0 226.0218 390.0 227.0287 520.0 227.0338 200.0 229.0413 170.0 229.0465 170.0 230.0495 170.0 239.0227 200.0 243.0272 1800.0 243.0337 220.0 244.034 130.0 245.0272 130.0 245.0382 110.0 254.022 190.0 255.0281 6100.0 255.1209 130.0 255.2325 110.0 255.2761 110.0 256.0296 1500.0 256.0783 120.0 269.9135 100.0 271.0235 11000.0 272.0259 3100.0 273.0282 460.0 273.0376 250.0 283.0171 130.0 283.0258 240.0 283.366 160.0 299.0224 130.0 300.0256 17000.0 300.1042 430.0 300.6349 170.0 301.033 5100.0 301.0832 250.0 301.1268 130.0 301.1705 120.0 301.4207 110.0 302.0305 800.0 302.0376 300.0 303.0544 130.0 END IONS BEGIN IONS SCANS=257 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=258 PEPMASS=391.1026 CHARGE=-1 COLLISION_ENERGY=0.0 72.9943 440.0 96.008 150.0 101.03 180.0 124.0477 120.0 126.9982 190.0 133.0288 230.0 135.045 490.0 161.0225 8200.0 161.1072 180.0 161.1358 240.0 161.1411 180.0 162.0263 1000.0 179.0329 1000.0 189.0325 260.0 197.0424 3300.0 197.1242 100.0 198.0498 480.0 198.8823 130.0 204.0772 220.0 275.0873 300.0 290.0081 180.0 320.0019 110.0 542.7895 120.0 834.5603 140.0 END IONS BEGIN IONS SCANS=259 PEPMASS=231.1227 CHARGE=-1 COLLISION_ENERGY=0.0 125.0991 450.0 127.1106 220.0 143.1103 180.0 151.0397 170.0 169.1192 1700.0 169.1589 160.0 170.1227 240.0 171.1014 5600.0 171.1548 240.0 171.1686 150.0 171.2309 110.0 171.3637 110.0 172.1034 910.0 173.1028 140.0 231.1181 200.0 485.7905 210.0 619.2309 130.0 END IONS BEGIN IONS SCANS=260 PEPMASS=521.1277 CHARGE=-1 COLLISION_ENERGY=0.0 72.9903 360.0 75.0118 220.0 123.0435 210.0 133.0305 180.0 134.0402 120.0 135.0437 610.0 150.9986 110.0 160.0122 120.0 161.0205 1400.0 161.0802 110.0 163.0309 130.0 179.0328 970.0 180.0348 230.0 181.0439 270.0 193.0836 110.0 197.045 1200.0 199.045 350.0 225.9303 150.0 233.0166 150.0 240.0417 260.0 271.022 450.0 296.9574 110.0 300.0264 1100.0 301.0323 340.0 323.0665 270.0 360.9812 140.0 END IONS BEGIN IONS SCANS=261 PEPMASS=593.149 CHARGE=-1 COLLISION_ENERGY=0.0 65.0275 250.0 131.0478 150.0 135.0038 260.0 163.0058 210.0 179.0271 130.0 179.0323 460.0 190.0559 260.0 192.9732 100.0 201.0622 110.0 211.0722 120.0 221.2171 120.0 227.0282 590.0 227.0335 430.0 229.9984 130.0 230.9365 120.0 239.0919 140.0 240.0708 260.0 242.9214 150.0 255.0269 1700.0 256.0259 210.0 256.0316 650.0 269.0334 150.0 269.075 150.0 281.0988 110.0 284.0309 6800.0 284.1133 220.0 284.1609 120.0 284.183 100.0 285.0374 3500.0 285.0977 210.0 286.039 370.0 286.0453 350.0 302.9668 120.0 308.0688 190.0 327.1162 170.0 357.0573 110.0 359.1417 230.0 363.0343 250.0 369.0621 130.0 381.0478 230.0 393.0036 110.0 413.0443 160.0 537.2673 110.0 547.1104 100.0 561.0834 150.0 582.975 120.0 593.1122 160.0 593.1281 180.0 593.1467 2900.0 593.3664 110.0 594.1513 1500.0 594.2551 210.0 594.3227 110.0 595.1365 110.0 595.1561 230.0 595.9047 140.0 596.058 110.0 597.1212 280.0 END IONS BEGIN IONS SCANS=262 PEPMASS=539.1178 CHARGE=-1 COLLISION_ENERGY=0.0 72.9929 570.0 108.0174 120.0 109.0317 240.0 123.0436 140.0 135.042 2000.0 136.0477 500.0 142.0582 100.0 143.0482 140.0 161.0179 380.0 161.0535 190.0 179.0346 800.0 180.0338 240.0 197.0388 360.0 235.0714 150.0 237.0816 180.0 239.0708 140.0 252.4262 120.0 253.0809 200.0 257.0763 130.0 271.0929 160.0 284.0691 110.0 END IONS BEGIN IONS SCANS=263 PEPMASS=723.18 CHARGE=-1 COLLISION_ENERGY=0.0 179.0346 260.0 183.0926 260.0 197.0435 460.0 222.0655 130.0 249.0487 150.0 299.1166 170.0 328.0917 260.0 366.924 110.0 396.1092 120.0 411.1691 150.0 427.107 190.0 438.9848 120.0 453.1446 210.0 454.1469 110.0 482.1405 130.0 499.1512 500.0 500.1576 310.0 509.0975 140.0 525.1239 1500.0 525.3555 100.0 526.1244 410.0 526.1875 140.0 543.118 300.0 543.2232 110.0 581.0314 140.0 637.122 200.0 679.1796 220.0 691.1757 160.0 723.1798 1600.0 723.4098 110.0 724.1769 1300.0 724.2686 230.0 724.3457 100.0 725.1946 320.0 726.2145 180.0 END IONS BEGIN IONS SCANS=264 PEPMASS=733.1948 CHARGE=-1 COLLISION_ENERGY=0.0 135.0411 220.0 150.027 240.0 201.0509 160.0 229.0097 740.0 235.0914 130.0 243.0275 750.0 244.0237 320.0 254.1299 110.0 293.0373 260.0 307.0318 110.0 308.0685 120.0 323.0864 250.0 325.0639 130.0 335.0977 210.0 340.0865 270.0 341.1071 260.0 342.1045 110.0 351.0374 360.0 352.0546 530.0 366.0879 110.0 366.9974 150.0 367.075 2600.0 367.2471 100.0 368.0854 1000.0 368.1727 150.0 369.0858 160.0 391.1323 170.0 403.1067 120.0 411.0915 240.0 449.1225 100.0 733.1531 150.0 736.2162 120.0 END IONS BEGIN IONS SCANS=265 PEPMASS=287.1488 CHARGE=-1 COLLISION_ENERGY=0.0 115.0706 160.0 165.1251 160.0 189.1215 150.0 227.1279 640.0 228.1342 200.0 269.1322 230.0 287.1495 180.0 552.3676 280.0 721.5282 130.0 END IONS BEGIN IONS SCANS=266 PEPMASS=763.2059 CHARGE=-1 COLLISION_ENERGY=0.0 73.0292 270.0 87.011 120.0 109.0294 200.0 195.0703 160.0 233.0454 120.0 240.0843 130.0 259.0134 150.0 273.0392 100.0 294.8463 140.0 295.0598 280.0 296.0621 150.0 308.0725 140.0 309.0732 560.0 310.082 470.0 311.0878 330.0 311.1364 100.0 325.1046 250.0 339.0449 180.0 349.0462 230.0 351.0983 110.0 353.0992 350.0 355.0675 150.0 367.0338 100.0 369.102 660.0 371.1157 170.0 372.1006 180.0 381.0582 120.0 397.0928 170.0 398.0891 110.0 399.0971 120.0 437.0839 110.0 441.1246 130.0 467.1073 180.0 482.1141 140.0 483.1183 300.0 498.1177 410.0 499.1109 250.0 513.1169 270.0 625.1414 130.0 693.2116 110.0 733.1495 170.0 735.1855 140.0 748.1746 120.0 763.1972 390.0 763.2765 120.0 764.2028 510.0 END IONS BEGIN IONS SCANS=267 PEPMASS=764.2096 CHARGE=-1 COLLISION_ENERGY=0.0 252.0357 140.0 293.4421 140.0 310.0747 190.0 484.1168 140.0 513.1407 100.0 582.1369 120.0 593.021 100.0 720.2369 160.0 721.1266 200.0 749.1776 150.0 761.1849 120.0 763.2072 110.0 764.205 3200.0 764.3757 340.0 765.2134 970.0 765.4319 140.0 766.2451 210.0 766.4308 130.0 767.2031 130.0 END IONS BEGIN IONS SCANS=268 PEPMASS=799.1831 CHARGE=-1 COLLISION_ENERGY=0.0 69.035 220.0 71.0148 120.0 101.03 240.0 209.0419 120.0 258.0082 140.0 273.033 210.0 295.0842 170.0 309.064 160.0 310.0854 720.0 311.089 220.0 325.1101 310.0 326.1082 270.0 334.0782 190.0 353.0797 130.0 354.0667 290.0 355.0883 100.0 367.0876 230.0 369.0987 620.0 369.1688 120.0 370.0956 130.0 371.1058 130.0 379.0852 170.0 381.0554 130.0 382.0526 130.0 385.1383 190.0 397.0981 430.0 441.1222 360.0 483.1343 320.0 497.1259 200.0 497.1875 110.0 498.1344 520.0 499.1187 100.0 513.1367 400.0 581.1512 190.0 693.2005 100.0 719.2407 180.0 733.1502 410.0 736.2264 130.0 748.1837 190.0 749.2089 150.0 755.2305 160.0 763.2125 2400.0 763.3626 140.0 763.4491 190.0 764.2131 1500.0 765.2179 410.0 765.3414 100.0 766.2293 180.0 END IONS BEGIN IONS SCANS=269 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=270 PEPMASS=763.2083 CHARGE=-1 COLLISION_ENERGY=0.0 325.1081 110.0 364.0792 110.0 369.0959 160.0 369.5899 140.0 397.0908 160.0 398.1194 100.0 431.8629 140.0 443.1504 140.0 500.0995 190.0 513.1211 110.0 514.1405 120.0 562.2953 100.0 633.0275 140.0 659.1792 100.0 719.2218 170.0 756.0927 160.0 763.2128 3900.0 763.8701 170.0 764.2122 2000.0 764.4131 120.0 765.2005 610.0 765.4076 190.0 766.2548 120.0 767.082 120.0 END IONS BEGIN IONS SCANS=271 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=272 PEPMASS=187.0962 CHARGE=-1 COLLISION_ENERGY=0.0 98.0761 250.0 123.0781 280.0 123.1118 100.0 125.0986 1500.0 125.1286 140.0 126.1021 140.0 142.0869 110.0 END IONS BEGIN IONS SCANS=273 PEPMASS=375.0712 CHARGE=-1 COLLISION_ENERGY=0.0 72.9925 830.0 93.0342 150.0 95.0483 120.0 111.0417 220.0 123.0422 210.0 125.0196 140.0 129.0627 160.0 131.0199 180.0 135.0276 150.0 137.0161 220.0 139.0363 710.0 140.0409 170.0 151.0368 3300.0 151.151 200.0 152.0358 450.0 167.0302 570.0 171.0956 150.0 195.0294 210.0 213.0337 340.0 213.0665 100.0 498.4447 100.0 END IONS BEGIN IONS SCANS=274 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=275 PEPMASS=527.118 CHARGE=-1 COLLISION_ENERGY=0.0 72.9919 940.0 95.0573 160.0 107.0442 140.0 109.0254 470.0 109.0608 120.0 119.0454 160.0 123.0456 210.0 135.0435 1900.0 135.1127 160.0 151.0418 170.0 161.058 130.0 169.0895 120.0 179.0352 770.0 185.0898 210.0 187.0761 160.0 197.0415 640.0 198.0544 250.0 199.0473 180.0 199.0789 130.0 213.0824 220.0 215.1049 470.0 223.5089 220.0 241.0871 1500.0 242.086 280.0 249.047 170.0 256.0695 130.0 267.0371 120.0 284.0377 120.0 285.0724 220.0 286.0784 110.0 287.0782 270.0 END IONS BEGIN IONS SCANS=276 PEPMASS=521.128 CHARGE=-1 COLLISION_ENERGY=0.0 72.994 120.0 164.7811 110.0 179.0337 230.0 197.0438 710.0 197.0861 130.0 198.0467 210.0 205.9495 100.0 227.0739 150.0 239.0545 180.0 285.0667 150.0 316.0231 200.0 331.0006 100.0 346.0356 170.0 359.098 3100.0 359.2606 150.0 359.3266 100.0 360.1005 870.0 361.0427 270.0 361.0894 100.0 362.0613 110.0 437.2178 100.0 508.0797 160.0 523.1113 610.0 524.1116 260.0 645.9671 130.0 674.0817 110.0 727.097 100.0 END IONS BEGIN IONS SCANS=277 PEPMASS=361.0916 CHARGE=-1 COLLISION_ENERGY=0.0 70.9941 110.0 72.6553 100.0 72.9933 1100.0 73.0213 110.0 79.055 510.0 89.0366 210.0 95.046 230.0 107.047 680.0 109.0313 110.0 109.0651 210.0 119.0428 100.0 123.0467 210.0 134.0368 1700.0 134.09 140.0 134.1227 140.0 135.0441 22000.0 135.1495 700.0 135.829 100.0 136.047 1700.0 137.0489 490.0 163.0368 190.0 179.0337 2000.0 179.0423 120.0 180.0354 120.0 181.0458 550.0 197.041 620.0 197.0467 400.0 270.1459 110.0 273.1162 120.0 287.0579 150.0 315.0429 150.0 361.0811 270.0 885.5278 140.0 END IONS BEGIN IONS SCANS=278 PEPMASS=723.181 CHARGE=-1 COLLISION_ENERGY=0.0 121.0371 130.0 123.0429 110.0 131.0663 100.0 135.0443 840.0 163.0335 260.0 172.0365 160.0 175.074 160.0 179.0356 1200.0 197.0505 370.0 213.0756 160.0 241.0941 150.0 259.0912 150.0 264.125 180.0 264.1791 130.0 277.1172 110.0 299.132 160.0 300.1287 120.0 319.1116 180.0 338.1008 170.0 352.1042 140.0 369.1333 120.0 389.11 220.0 393.1567 140.0 394.1059 330.0 394.1578 170.0 395.1239 150.0 409.1416 150.0 411.1683 220.0 412.166 290.0 437.1485 340.0 438.154 430.0 453.1468 900.0 454.1615 200.0 455.157 470.0 456.161 160.0 481.1373 180.0 482.1516 150.0 499.157 250.0 525.1158 110.0 560.0915 170.0 END IONS BEGIN IONS SCANS=279 PEPMASS=585.1232 CHARGE=-1 COLLISION_ENERGY=0.0 72.9944 1100.0 109.0252 320.0 109.0305 140.0 123.0477 550.0 129.0395 120.0 131.0479 220.0 132.057 160.0 135.044 4000.0 135.1208 110.0 135.1521 140.0 136.0438 180.0 149.0601 130.0 158.0376 190.0 161.0603 150.0 174.033 110.0 175.0326 100.0 177.0516 120.0 178.0256 100.0 179.0344 1600.0 180.7499 100.0 188.0491 140.0 197.0387 460.0 197.0457 560.0 198.0369 110.0 198.051 290.0 212.0487 160.0 223.076 510.0 229.0169 180.0 237.0546 130.0 239.0733 760.0 241.081 260.0 265.0413 200.0 266.0526 110.0 267.0619 1100.0 267.1084 120.0 273.1147 140.0 285.0752 600.0 300.0192 120.0 300.0877 170.0 312.0465 130.0 365.0045 100.0 372.9637 130.0 441.229 170.0 457.1004 120.0 806.3587 260.0 END IONS BEGIN IONS SCANS=280 PEPMASS=541.1336 CHARGE=-1 COLLISION_ENERGY=0.0 72.9933 1000.0 73.0249 140.0 106.0329 110.0 109.0264 110.0 123.0461 340.0 135.0444 1100.0 135.4621 130.0 136.0454 310.0 145.0333 120.0 179.0301 700.0 179.0639 180.0 184.0513 170.0 193.0525 180.0 197.0376 280.0 198.0579 120.0 217.1177 100.0 221.0607 140.0 223.0966 100.0 226.0639 110.0 239.0636 110.0 240.0717 130.0 241.0845 190.0 248.0377 150.0 250.9804 100.0 252.0554 220.0 253.0471 120.0 256.1088 210.0 267.0667 320.0 293.0393 240.0 329.0273 230.0 END IONS BEGIN IONS SCANS=281 PEPMASS=607.106 CHARGE=-1 COLLISION_ENERGY=0.0 123.0373 120.0 160.8398 130.0 162.8347 140.0 189.0515 160.0 197.0444 100.0 216.0338 110.0 219.024 260.0 279.0565 100.0 280.0859 130.0 285.0398 270.0 287.0118 160.0 289.041 230.0 301.024 160.0 307.0621 250.0 317.1035 180.0 322.0786 140.0 333.0392 150.0 339.0792 490.0 343.0857 140.0 344.0774 240.0 351.0461 390.0 352.0595 200.0 365.0762 190.0 383.0724 1100.0 384.0673 180.0 385.0635 170.0 395.0521 170.0 409.0707 100.0 427.0644 280.0 523.1371 150.0 563.0991 540.0 564.0983 140.0 608.1188 180.0 609.0857 180.0 611.1377 370.0 611.2459 160.0 END IONS BEGIN IONS SCANS=282 PEPMASS=585.124 CHARGE=-1 COLLISION_ENERGY=0.0 72.9922 680.0 74.0221 150.0 109.0363 110.0 123.0487 190.0 135.0434 1200.0 179.033 130.0 197.0433 700.0 198.0573 230.0 201.0163 140.0 213.0866 190.0 223.0799 130.0 239.0749 220.0 240.0724 130.0 241.0899 250.0 252.0375 110.0 266.0383 140.0 267.0665 470.0 271.0899 150.0 285.0669 140.0 299.0835 290.0 300.0264 140.0 300.091 180.0 311.0454 140.0 403.0473 110.0 447.085 160.0 627.6788 140.0 END IONS BEGIN IONS SCANS=283 PEPMASS=193.0494 CHARGE=-1 COLLISION_ENERGY=0.0 79.0135 110.0 89.004 240.0 89.0362 260.0 133.0275 1000.0 133.5383 110.0 134.0302 340.0 762.0239 160.0 END IONS BEGIN IONS SCANS=284 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=285 PEPMASS=445.1133 CHARGE=-1 COLLISION_ENERGY=0.0 65.0374 310.0 87.0107 110.0 92.9276 160.0 93.0351 8100.0 93.0828 220.0 93.0956 160.0 93.125 130.0 94.037 760.0 94.0426 100.0 116.022 140.0 117.0296 870.0 117.0395 310.0 118.039 120.0 119.0484 320.0 120.0488 110.0 132.0198 120.0 137.024 5300.0 137.0869 180.0 138.0326 490.0 139.0239 120.0 145.0271 4800.0 145.0934 120.0 146.0305 1000.0 146.0656 180.0 150.998 320.0 152.0116 180.0 154.79 100.0 157.0605 190.0 163.0112 290.0 164.0405 180.0 179.0308 110.0 183.0418 110.0 197.0463 120.0 197.0575 250.0 201.0548 120.0 208.01 140.0 210.064 110.0 213.0121 110.0 214.0577 260.0 219.5047 110.0 227.0324 16000.0 228.0313 760.0 228.0365 1100.0 228.0986 100.0 228.1056 120.0 229.0423 320.0 229.0483 260.0 229.0558 170.0 238.8544 260.0 241.0528 190.0 243.0224 150.0 255.0287 18000.0 255.8436 140.0 256.0305 4100.0 256.0875 270.0 256.1099 160.0 256.1754 130.0 257.0435 540.0 257.4891 180.0 284.0326 9500.0 284.1144 240.0 284.4435 160.0 284.6157 150.0 284.8097 110.0 285.0374 5200.0 285.1569 110.0 285.1907 130.0 286.043 320.0 299.0358 120.0 447.1 110.0 448.1065 110.0 471.1003 120.0 768.3753 260.0 END IONS BEGIN IONS SCANS=286 PEPMASS=593.15 CHARGE=-1 COLLISION_ENERGY=0.0 102.9582 130.0 137.023 420.0 145.0232 150.0 146.0334 110.0 178.989 140.0 194.9807 110.0 197.0646 110.0 200.0992 150.0 227.0421 140.0 229.0511 160.0 244.0343 160.0 255.028 540.0 255.0709 150.0 256.0374 540.0 269.0329 130.0 284.0303 2400.0 284.114 180.0 285.039 3400.0 285.1157 110.0 285.1915 130.0 286.0455 620.0 286.0537 130.0 287.0518 130.0 307.0768 150.0 325.0393 110.0 354.0821 130.0 379.0447 170.0 389.9921 110.0 546.2376 100.0 593.1509 3200.0 593.6801 120.0 594.1509 1600.0 594.2401 270.0 594.3432 150.0 595.046 170.0 595.1651 490.0 595.2512 120.0 595.3355 190.0 596.2967 110.0 END IONS BEGIN IONS SCANS=287 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=288 PEPMASS=447.0929 CHARGE=-1 COLLISION_ENERGY=0.0 101.0245 230.0 151.0008 210.0 163.0015 150.0 174.0411 150.0 183.0419 120.0 227.0374 2900.0 227.3404 110.0 228.0386 380.0 229.0446 210.0 255.0292 3700.0 255.1712 260.0 256.0319 1100.0 284.0353 1500.0 285.0367 1300.0 286.0362 130.0 END IONS BEGIN IONS SCANS=289 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=290 PEPMASS=445.1131 CHARGE=-1 COLLISION_ENERGY=0.0 71.0149 210.0 73.0312 210.0 93.0336 2100.0 107.0106 310.0 117.0356 340.0 119.0507 400.0 137.0236 1100.0 145.0282 1400.0 150.9981 200.0 159.5515 190.0 167.0219 150.0 227.033 3600.0 228.0365 720.0 229.0525 130.0 235.0571 100.0 239.0262 120.0 255.028 6900.0 256.0315 1300.0 256.1149 110.0 257.0383 340.0 258.0493 220.0 284.0309 3100.0 285.035 800.0 285.3111 100.0 END IONS BEGIN IONS SCANS=291 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=292 PEPMASS=381.1187 CHARGE=-1 COLLISION_ENERGY=0.0 65.0375 180.0 71.011 120.0 78.9607 170.0 92.026 130.0 93.0351 9100.0 93.0945 140.0 93.1002 170.0 93.1242 370.0 94.0363 490.0 100.6206 120.0 117.0304 150.0 119.051 240.0 137.0223 2500.0 137.0256 810.0 137.0764 160.0 137.083 130.0 138.0229 130.0 161.0176 120.0 203.03 130.0 518.6946 130.0 619.0488 140.0 903.4134 100.0 END IONS BEGIN IONS SCANS=293 PEPMASS=417.0954 CHARGE=-1 COLLISION_ENERGY=0.0 93.0329 1100.0 93.0652 160.0 127.0387 130.0 134.0422 270.0 137.0232 700.0 138.0243 170.0 176.1015 140.0 203.0313 140.0 223.949 120.0 955.8931 160.0 END IONS BEGIN IONS SCANS=294 PEPMASS=193.0493 CHARGE=-1 COLLISION_ENERGY=0.0 105.0327 190.0 132.0192 680.0 132.0486 180.0 133.0292 750.0 134.0278 310.0 END IONS BEGIN IONS SCANS=295 PEPMASS=983.2814 CHARGE=-1 COLLISION_ENERGY=0.0 145.028 2100.0 145.11 150.0 145.1391 100.0 163.0427 460.0 177.0509 140.0 205.0478 380.0 235.0592 170.0 237.0591 170.0 245.0435 140.0 265.0691 190.0 273.037 150.0 307.0767 210.0 322.0808 110.0 323.0694 250.0 325.064 120.0 335.0527 150.0 341.0997 340.0 342.1125 100.0 349.0682 460.0 350.0814 100.0 354.0605 140.0 367.0802 1800.0 368.079 200.0 411.0975 410.0 433.0928 120.0 467.1323 200.0 469.1301 1200.0 470.1285 530.0 496.1155 190.0 511.1102 440.0 538.0896 130.0 629.1798 550.0 630.1776 420.0 647.1949 330.0 648.2143 240.0 674.166 130.0 691.1812 290.0 699.1833 250.0 793.2342 3200.0 793.8136 220.0 794.2333 1600.0 794.4028 150.0 795.2324 160.0 796.2187 150.0 837.2272 2300.0 838.2319 430.0 839.242 190.0 843.4608 120.0 939.2753 110.0 983.2741 830.0 984.2738 770.0 986.2919 130.0 986.7881 100.0 END IONS BEGIN IONS SCANS=296 PEPMASS=293.0661 CHARGE=-1 COLLISION_ENERGY=0.0 61.9905 100.0 79.0545 220.0 79.9569 170.0 89.033 100.0 107.0474 110.0 108.0128 110.0 108.0539 110.0 117.0392 160.0 122.0324 130.0 133.0265 600.0 134.0376 1100.0 135.0426 3600.0 135.1129 110.0 135.1244 100.0 136.0453 320.0 136.0502 180.0 137.0446 170.0 155.0574 110.0 159.0331 130.0 179.0263 200.0 188.9599 180.0 209.3475 260.0 262.7037 290.0 262.7747 150.0 262.8392 140.0 278.8011 160.0 456.1785 280.0 END IONS BEGIN IONS SCANS=297 PEPMASS=497.1092 CHARGE=-1 COLLISION_ENERGY=0.0 61.9888 150.0 72.9926 130.0 87.0071 210.0 104.961 240.0 108.0197 440.0 109.0255 330.0 109.0327 220.0 119.0482 100.0 121.026 100.0 121.0844 110.0 135.0446 2800.0 136.0446 120.0 137.0508 160.0 137.9922 140.0 141.0713 240.0 162.0306 140.0 167.0854 130.0 179.0286 250.0 179.0372 110.0 181.0388 160.0 184.0483 140.0 189.0539 100.0 211.0696 140.0 211.0813 250.0 213.0474 300.0 214.0589 240.0 214.0708 140.0 221.045 110.0 227.0695 970.0 228.0694 190.0 229.0845 950.0 255.0708 170.0 273.0749 1400.0 274.0791 200.0 277.0379 210.0 286.0491 110.0 290.102 170.0 299.0506 200.0 317.0637 800.0 318.0625 160.0 540.03 140.0 END IONS BEGIN IONS SCANS=298 PEPMASS=445.1138 CHARGE=-1 COLLISION_ENERGY=0.0 63.2449 260.0 73.0308 120.0 85.0307 120.0 93.0352 8100.0 94.0342 120.0 94.041 610.0 101.0183 180.0 117.0327 770.0 117.0846 110.0 119.0502 300.0 133.0595 110.0 137.0227 4800.0 137.1302 130.0 138.0288 320.0 145.0279 3700.0 145.0884 200.0 146.0312 130.0 146.4776 110.0 151.0025 210.0 160.041 170.0 163.0326 140.0 163.0387 140.0 179.0324 120.0 187.0353 150.0 189.0508 160.0 211.0423 300.0 212.0492 110.0 227.0333 7000.0 228.0289 470.0 228.0378 370.0 229.0474 160.0 229.0524 170.0 239.342 100.0 255.0271 10000.0 256.0331 2600.0 257.0327 520.0 284.0313 4200.0 284.0941 350.0 284.1642 110.0 285.0352 2700.0 285.1983 150.0 358.6699 100.0 903.6132 110.0 END IONS BEGIN IONS SCANS=299 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=300 PEPMASS=585.1246 CHARGE=-1 COLLISION_ENERGY=0.0 72.9946 800.0 81.0325 120.0 89.0238 200.0 109.03 570.0 109.063 120.0 121.0334 110.0 135.0437 1200.0 136.0484 110.0 164.0218 120.0 176.0324 110.0 179.031 440.0 197.042 180.0 223.0735 110.0 226.0572 290.0 240.0771 270.0 240.5158 110.0 241.07 180.0 242.0853 210.0 273.1072 110.0 283.0683 240.0 299.1028 170.0 300.0191 180.0 311.0612 200.0 329.0597 170.0 344.0806 110.0 350.0124 110.0 411.0039 140.0 END IONS BEGIN IONS SCANS=301 PEPMASS=447.093 CHARGE=-1 COLLISION_ENERGY=0.0 150.9979 220.0 185.0698 140.0 198.0282 130.0 227.0339 5300.0 227.1032 480.0 227.7349 120.0 228.0371 1100.0 228.0949 170.0 229.0447 540.0 255.0288 6000.0 255.1732 410.0 256.0345 2200.0 257.0463 170.0 284.033 2200.0 285.0387 1200.0 285.1557 110.0 286.0413 120.0 287.0343 110.0 END IONS BEGIN IONS SCANS=302 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=303 PEPMASS=505.0986 CHARGE=-1 COLLISION_ENERGY=0.0 61.9896 140.0 93.0337 270.0 101.0271 110.0 113.0248 230.0 119.05 120.0 123.0435 290.0 135.0391 140.0 136.012 120.0 137.0278 170.0 145.0294 230.0 151.0036 1000.0 151.0827 120.0 163.0377 180.0 178.1979 140.0 178.9884 110.0 185.0199 230.0 199.0319 130.0 226.0151 130.0 227.0429 390.0 239.0715 160.0 243.0272 530.0 243.0737 170.0 244.0287 220.0 244.0361 180.0 254.025 370.0 255.0289 2000.0 256.0331 340.0 257.0362 130.0 257.5639 100.0 269.9876 150.0 271.0254 2900.0 272.0269 910.0 273.033 430.0 284.0327 1000.0 285.0365 420.0 285.0464 260.0 285.0937 100.0 286.0443 270.0 300.0279 7100.0 300.1748 160.0 300.2542 110.0 300.2969 160.0 301.0329 2000.0 301.0891 310.0 301.1233 180.0 302.0273 260.0 302.0361 160.0 303.0265 230.0 330.0376 140.0 332.0557 110.0 447.0977 140.0 699.6948 290.0 END IONS BEGIN IONS SCANS=304 PEPMASS=549.0884 CHARGE=-1 COLLISION_ENERGY=0.0 65.0081 130.0 105.0362 160.0 121.0262 150.0 123.0097 250.0 133.0271 180.0 135.0135 120.0 135.0528 170.0 136.0479 200.0 151.0012 490.0 151.0054 190.0 151.0435 130.0 152.0059 220.0 161.0223 180.0 171.0157 120.0 174.0759 110.0 179.0033 160.0 189.0511 120.0 193.0492 110.0 197.0419 130.0 207.0214 120.0 211.0454 110.0 215.0672 120.0 237.0491 120.0 243.03 280.0 247.079 180.0 252.0424 110.0 254.0139 190.0 255.0305 1100.0 255.3773 130.0 271.0244 2500.0 272.0294 600.0 283.0136 140.0 287.0775 130.0 298.0557 110.0 300.028 8100.0 300.1634 200.0 300.1812 150.0 300.3958 100.0 301.0344 3400.0 301.118 580.0 301.1665 120.0 302.0387 850.0 313.0314 190.0 316.0118 210.0 328.0768 170.0 342.9795 170.0 371.1395 100.0 954.8423 120.0 END IONS BEGIN IONS SCANS=305 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=306 PEPMASS=447.094 CHARGE=-1 COLLISION_ENERGY=0.0 107.0123 290.0 143.0445 150.0 150.9984 140.0 175.0414 150.0 182.0286 200.0 187.0282 120.0 211.0347 110.0 223.0419 110.0 227.0324 8100.0 227.1675 530.0 227.7168 200.0 228.0357 1800.0 229.046 210.0 241.0405 160.0 255.0248 12000.0 255.1717 570.0 255.7566 110.0 255.8338 100.0 255.9647 140.0 256.0308 4000.0 257.0365 930.0 267.0288 140.0 284.0269 6000.0 284.176 390.0 285.0341 1600.0 285.1911 120.0 286.0224 190.0 447.0796 160.0 454.1822 130.0 838.4407 120.0 END IONS BEGIN IONS SCANS=307 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=308 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=309 PEPMASS=503.0855 CHARGE=-1 COLLISION_ENERGY=0.0 65.0015 440.0 83.0137 490.0 107.0151 840.0 107.0346 100.0 107.0452 200.0 108.0235 410.0 109.0263 640.0 119.0127 150.0 120.0193 100.0 121.0223 150.0 121.0282 1500.0 121.1297 100.0 124.0136 110.0 125.019 460.0 125.0392 110.0 130.0403 200.0 135.0425 320.0 136.0157 400.0 143.0471 160.0 146.03 180.0 147.007 320.0 148.0156 360.0 149.0177 220.0 149.0522 100.0 150.1871 100.0 150.9326 150.0 151.0032 10000.0 151.4592 140.0 152.0089 780.0 152.5612 120.0 153.0254 130.0 157.0526 100.0 159.0427 270.0 161.0157 150.0 161.0255 130.0 163.0014 2000.0 163.028 120.0 163.0357 450.0 164.0094 320.0 165.0102 170.0 165.0224 200.0 167.047 170.0 170.0299 130.0 172.0575 130.0 173.0419 160.0 175.0427 210.0 176.0104 240.0 178.9979 5100.0 179.0899 100.0 179.1169 310.0 179.2 150.0 179.5272 110.0 179.9974 380.0 182.0349 100.0 183.0483 280.0 184.0399 230.0 185.0234 120.0 187.0331 440.0 189.051 450.0 189.1059 100.0 190.9971 120.0 191.0178 120.0 192.0062 260.0 193.0096 650.0 194.0171 210.0 197.0388 190.0 199.0379 520.0 200.0424 130.0 201.0481 390.0 202.0224 150.0 202.0645 230.0 203.0355 260.0 204.0388 110.0 206.9838 100.0 210.027 100.0 211.0382 1100.0 211.0918 130.0 214.0422 100.0 215.0315 750.0 215.0965 100.0 216.0428 450.0 217.0377 260.0 226.0214 150.0 226.027 740.0 227.0318 2400.0 227.163 170.0 228.046 220.0 229.0479 190.0 229.0539 840.0 230.022 170.0 230.0696 120.0 239.036 210.0 239.0416 100.0 239.0751 100.0 240.0445 160.0 242.0164 540.0 243.0281 6700.0 243.1331 270.0 243.1847 200.0 244.0343 1700.0 244.1492 140.0 245.0432 1200.0 245.0561 120.0 246.0447 400.0 249.0457 110.0 253.0151 120.0 253.2797 120.0 254.0181 2800.0 254.0952 200.0 255.0293 23000.0 255.1728 120.0 255.8002 170.0 256.0236 240.0 256.033 4000.0 256.1128 400.0 256.1792 250.0 256.2381 190.0 256.3086 180.0 256.374 230.0 256.5108 190.0 256.5813 100.0 256.7026 100.0 256.8726 100.0 257.0397 520.0 257.167 100.0 258.0213 130.0 259.0214 170.0 259.8736 110.0 266.015 320.0 266.0503 120.0 268.8273 150.0 269.039 110.0 269.0526 140.0 270.0185 330.0 271.0245 45000.0 271.1712 170.0 271.9474 180.0 272.0281 8500.0 272.1788 110.0 272.6309 160.0 272.7873 140.0 272.8629 120.0 273.0417 1400.0 273.5755 130.0 273.7295 110.0 274.0453 290.0 274.092 140.0 281.0487 110.0 282.0083 140.0 283.0265 1500.0 283.0353 190.0 283.1369 100.0 284.0285 1500.0 284.0434 160.0 285.036 940.0 285.1066 130.0 290.9228 100.0 295.0233 350.0 296.0218 130.0 296.0363 140.0 296.1544 160.0 296.8973 150.0 297.0447 350.0 297.1225 140.0 297.2055 130.0 297.3921 310.0 297.4275 150.0 297.4753 110.0 297.569 150.0 297.5808 170.0 297.673 120.0 297.7076 120.0 297.7759 220.0 297.9311 110.0 298.0066 140.0 298.0181 500.0 298.1229 100.0 298.1374 130.0 298.174 130.0 298.2241 100.0 298.2457 170.0 298.2681 180.0 298.3405 110.0 298.4088 120.0 298.4153 110.0 298.709 160.0 298.8268 110.0 299.0188 880.0 299.1099 110.0 299.2357 180.0 299.4389 120.0 299.5871 160.0 299.7325 180.0 299.8827 230.0 300.0273 160000.0 300.8367 340.0 300.8635 240.0 300.9298 180.0 301.033 87000.0 301.8176 320.0 301.8595 210.0 301.8791 130.0 302.0382 10000.0 302.2137 250.0 302.3144 120.0 302.5054 180.0 302.5637 120.0 302.6244 170.0 302.7276 130.0 302.7562 190.0 302.8869 110.0 303.0257 630.0 303.0447 120.0 303.1206 130.0 303.2003 100.0 303.2963 110.0 303.3451 110.0 303.3939 230.0 303.4963 110.0 303.6292 140.0 303.7538 130.0 304.1258 160.0 304.15 140.0 304.22 110.0 304.3964 140.0 304.5718 110.0 304.7043 110.0 304.7281 110.0 304.7616 110.0 307.5341 120.0 313.0536 110.0 314.0348 110.0 315.0365 170.0 325.0236 240.0 327.0459 200.0 330.8413 110.0 340.0243 180.0 341.0294 850.0 341.0923 150.0 342.0333 220.0 342.0759 120.0 343.0427 1100.0 343.0932 370.0 344.0468 140.0 353.0768 340.0 355.0541 110.0 379.0526 150.0 445.0758 140.0 446.0618 140.0 446.0857 350.0 447.0923 2300.0 447.1038 200.0 447.2347 140.0 447.2758 120.0 448.1062 280.0 462.6688 100.0 463.0896 3900.0 463.1672 630.0 463.3033 180.0 463.9381 120.0 464.0904 780.0 465.0966 110.0 475.0825 180.0 488.115 140.0 500.0209 120.0 500.7253 140.0 501.7273 140.0 502.3853 100.0 503.0768 1100.0 503.1966 280.0 503.2656 160.0 504.0925 540.0 505.0987 78000.0 506.1029 18000.0 507.104 1700.0 507.2387 240.0 507.3517 170.0 507.4372 210.0 507.5262 110.0 507.6074 120.0 507.7654 120.0 507.9464 130.0 508.1579 160.0 508.6045 160.0 508.7274 150.0 508.8022 110.0 508.9941 120.0 509.067 100.0 511.2164 100.0 512.2857 130.0 541.4675 130.0 826.774 100.0 898.412 120.0 914.048 110.0 937.7639 120.0 END IONS BEGIN IONS SCANS=310 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=311 PEPMASS=505.0996 CHARGE=-1 COLLISION_ENERGY=0.0 107.0238 120.0 135.0069 260.0 150.9975 1100.0 162.9925 160.0 167.0496 110.0 178.9898 170.0 179.9973 110.0 211.0347 120.0 212.0462 230.0 226.032 110.0 227.0332 580.0 243.0193 300.0 245.0431 230.0 254.0172 180.0 255.0253 1400.0 256.0257 210.0 271.0233 2200.0 272.0232 590.0 284.0191 180.0 300.0239 4900.0 301.0261 1400.0 302.0332 360.0 315.0489 250.0 END IONS BEGIN IONS SCANS=312 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=313 PEPMASS=549.0902 CHARGE=-1 COLLISION_ENERGY=0.0 72.9901 140.0 109.0276 100.0 119.0128 120.0 121.0274 400.0 135.0432 190.0 150.9979 290.0 151.0083 890.0 152.0025 110.0 163.0009 170.0 168.1054 130.0 175.0099 120.0 175.0314 120.0 178.9988 400.0 200.0408 120.0 209.0486 150.0 211.0389 300.0 212.0479 100.0 214.0971 110.0 226.0202 150.0 228.035 110.0 229.0436 110.0 243.0206 450.0 243.0255 170.0 244.0332 270.0 245.0474 120.0 247.072 230.0 255.0318 2400.0 256.0276 640.0 268.5969 100.0 271.0245 4100.0 272.0303 100.0 272.0365 580.0 273.0367 200.0 274.0375 190.0 282.178 130.0 283.0349 250.0 295.0301 140.0 297.128 110.0 300.0292 13000.0 301.0343 4800.0 301.1487 150.0 301.1582 100.0 301.1874 150.0 301.4721 100.0 302.0356 1600.0 302.2529 100.0 303.0504 120.0 307.0268 110.0 353.0909 100.0 463.0917 130.0 464.0989 110.0 872.6505 110.0 END IONS BEGIN IONS SCANS=314 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=315 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=316 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=317 PEPMASS=257.1388 CHARGE=-1 COLLISION_ENERGY=0.0 106.0369 260.0 134.0329 520.0 135.0437 460.0 171.0987 250.0 END IONS BEGIN IONS SCANS=318 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=319 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=320 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=321 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=322 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=323 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=324 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=325 PEPMASS=719.1607 CHARGE=-1 COLLISION_ENERGY=0.0 72.994 1100.0 73.0149 110.0 109.0372 180.0 123.0472 190.0 133.0279 680.0 135.0454 1100.0 135.0495 160.0 135.0791 130.0 136.0473 260.0 136.8871 120.0 149.0602 300.0 153.0501 140.0 159.7583 120.0 161.0238 20000.0 161.1384 290.0 161.4 190.0 161.6258 100.0 161.891 140.0 162.0264 2600.0 162.0718 120.0 162.0931 150.0 162.31 110.0 162.3312 130.0 163.0284 490.0 163.0329 130.0 179.0335 3000.0 179.0793 200.0 180.0271 140.0 180.045 150.0 187.0275 110.0 187.0369 130.0 188.0342 150.0 188.051 130.0 197.0437 5000.0 197.1217 120.0 197.1621 120.0 198.0463 440.0 231.0253 190.0 241.0501 120.0 243.0702 410.0 255.0682 130.0 297.0738 550.0 306.0477 130.0 315.0789 110.0 323.0436 270.0 323.0592 220.0 341.0688 850.0 343.3273 110.0 359.0775 1900.0 360.0789 310.0 360.1373 130.0 476.0969 120.0 END IONS BEGIN IONS SCANS=326 PEPMASS=741.1428 CHARGE=-1 COLLISION_ENERGY=0.0 109.0281 110.0 135.0462 740.0 136.044 170.0 160.2294 150.0 161.0252 1100.0 161.0662 120.0 179.0342 1600.0 180.0331 340.0 197.0447 170.0 198.0439 150.0 199.7324 130.0 201.0134 1700.0 201.1452 160.0 202.0295 210.0 219.0278 1800.0 219.1 170.0 220.0286 300.0 291.0554 110.0 337.0624 260.0 364.0343 140.0 381.0613 2000.0 382.0624 130.0 382.1861 110.0 END IONS BEGIN IONS SCANS=327 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=328 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=329 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=330 PEPMASS=197.0442 CHARGE=-1 COLLISION_ENERGY=0.0 107.0441 100.0 124.0418 200.0 134.0405 130.0 END IONS BEGIN IONS SCANS=331 PEPMASS=359.0766 CHARGE=-1 COLLISION_ENERGY=0.0 72.9955 4300.0 74.0101 110.0 89.0351 150.0 105.0339 280.0 106.0361 120.0 107.0509 340.0 107.0771 110.0 109.0292 470.0 109.0631 110.0 118.0339 140.0 123.0468 2500.0 123.1511 210.0 124.0556 190.0 132.0237 390.0 133.0308 6500.0 133.1368 370.0 133.4169 140.0 134.0368 1900.0 134.5818 140.0 135.0468 5900.0 136.0497 660.0 136.101 130.0 136.1498 110.0 136.3705 110.0 151.0438 440.0 151.0936 140.0 161.0262 8100.0 161.1411 630.0 161.6217 110.0 162.0285 870.0 179.0358 1300.0 END IONS BEGIN IONS SCANS=332 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=333 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=334 PEPMASS=161.0235 CHARGE=-1 COLLISION_ENERGY=0.0 77.0384 600.0 89.0367 390.0 104.0246 180.0 105.0298 200.0 116.0223 110.0 132.0214 1200.0 133.0261 2800.0 133.0776 190.0 133.1203 140.0 134.0272 760.0 END IONS BEGIN IONS SCANS=335 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=336 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=337 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=338 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=339 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=340 PEPMASS=719.1626 CHARGE=-1 COLLISION_ENERGY=0.0 72.9945 440.0 73.0286 120.0 107.0568 140.0 109.0283 240.0 123.0481 110.0 134.0325 120.0 135.0405 290.0 151.0295 130.0 160.7838 150.0 161.0228 15000.0 161.1392 990.0 161.7112 110.0 162.0259 2200.0 162.0897 160.0 162.1371 120.0 162.4174 150.0 162.5769 110.0 163.0296 110.0 163.0864 140.0 179.0345 1600.0 180.0412 350.0 187.0481 150.0 197.0439 4600.0 197.1703 240.0 198.0444 370.0 205.0549 200.0 243.0618 420.0 271.097 110.0 297.0824 240.0 341.0688 270.0 359.0789 520.0 360.0793 190.0 END IONS BEGIN IONS SCANS=341 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=342 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=343 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=344 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=345 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=346 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=347 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=348 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=349 PEPMASS=717.1509 CHARGE=-1 COLLISION_ENERGY=0.0 68.2802 250.0 72.9937 3700.0 77.0388 130.0 79.0536 260.0 105.0346 300.0 106.0336 120.0 110.0271 120.0 123.0452 1300.0 132.0196 340.0 133.029 5000.0 133.0868 230.0 133.1329 310.0 134.0336 280.0 135.0437 4800.0 136.0472 440.0 151.0387 4100.0 152.0406 330.0 152.0678 100.0 153.0458 150.0 160.2327 110.0 161.0228 56000.0 161.1381 3700.0 161.6081 190.0 161.655 270.0 161.7037 300.0 161.7955 120.0 161.9156 160.0 162.027 4700.0 162.1058 170.0 162.1415 160.0 162.3346 220.0 162.4694 130.0 162.7458 100.0 163.0266 420.0 163.2889 100.0 177.0178 590.0 177.0246 540.0 177.0925 100.0 178.0207 300.0 179.034 9700.0 180.0381 680.0 182.0145 160.0 187.0357 150.0 187.0719 100.0 197.0446 18000.0 197.1736 500.0 198.0479 630.0 198.0543 490.0 199.0473 180.0 227.0236 180.0 241.1099 100.0 243.0641 770.0 244.0735 200.0 268.0505 100.0 269.0782 420.0 270.0693 120.0 285.0773 170.0 293.0548 130.0 295.0579 380.0 297.0779 100.0 298.0726 180.0 313.0585 280.0 314.0574 190.0 315.0787 160.0 321.0491 290.0 339.0384 300.0 340.0504 190.0 341.0643 500.0 343.0801 150.0 359.0722 1800.0 359.0798 790.0 359.1558 180.0 360.0876 320.0 361.559 120.0 362.694 110.0 END IONS BEGIN IONS SCANS=350 PEPMASS=197.0455 CHARGE=-1 COLLISION_ENERGY=0.0 72.9928 720.0 73.3752 110.0 105.0347 270.0 107.05 240.0 123.0438 950.0 124.0458 290.0 134.0312 280.0 135.0445 990.0 136.0504 130.0 179.0286 180.0 366.3117 160.0 905.8299 110.0 END IONS BEGIN IONS SCANS=351 PEPMASS=395.0544 CHARGE=-1 COLLISION_ENERGY=0.0 72.9938 2500.0 77.0383 130.0 107.0491 100.0 123.0381 220.0 123.0444 930.0 123.1237 120.0 133.0284 1400.0 134.031 320.0 135.0449 2800.0 135.0764 120.0 135.1116 170.0 135.1505 110.0 136.0479 220.0 161.0236 16000.0 161.1401 380.0 162.0252 1100.0 162.0292 920.0 162.0638 210.0 162.0847 120.0 163.3973 100.0 179.0344 2400.0 179.1006 100.0 179.1161 110.0 180.0432 190.0 197.0443 6100.0 198.0491 180.0 198.8966 110.0 199.0474 180.0 200.0392 110.0 359.0782 400.0 360.0845 200.0 362.0976 100.0 407.8475 100.0 676.5422 160.0 END IONS BEGIN IONS SCANS=352 PEPMASS=505.1005 CHARGE=-1 COLLISION_ENERGY=0.0 69.0697 120.0 175.0529 110.0 227.0168 120.0 271.0264 240.0 272.0206 140.0 300.0242 2400.0 301.0332 1300.0 302.0303 280.0 445.0822 280.0 446.0702 180.0 505.0989 2000.0 505.3049 150.0 506.1029 620.0 507.1063 320.0 509.1101 110.0 681.7181 100.0 END IONS BEGIN IONS SCANS=353 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=354 PEPMASS=161.0243 CHARGE=-1 COLLISION_ENERGY=0.0 65.0045 140.0 89.0085 180.0 104.0325 150.0 132.0215 230.0 133.0361 160.0 END IONS BEGIN IONS SCANS=355 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=356 PEPMASS=359.0778 CHARGE=-1 COLLISION_ENERGY=0.0 65.0376 160.0 72.9927 7100.0 74.9963 330.0 77.0405 270.0 89.0374 190.0 95.0523 210.0 105.0351 310.0 106.039 330.0 107.0479 320.0 107.0761 100.0 109.0265 620.0 115.0192 120.0 122.0352 210.0 123.0427 5100.0 123.0947 520.0 123.5175 130.0 124.0445 390.0 132.0186 940.0 133.0262 13000.0 133.1336 690.0 133.5451 120.0 134.0316 1400.0 134.1989 120.0 134.4648 130.0 134.6051 140.0 135.0418 11000.0 135.1483 670.0 136.0462 1800.0 136.1524 120.0 137.0387 140.0 151.0342 760.0 160.0073 520.0 161.0204 12000.0 161.1355 720.0 161.8503 110.0 162.026 1800.0 162.1426 160.0 163.0317 110.0 179.0317 1700.0 180.0385 200.0 197.0384 220.0 388.1831 120.0 END IONS BEGIN IONS SCANS=357 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=358 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=359 PEPMASS=555.1157 CHARGE=-1 COLLISION_ENERGY=0.0 72.9937 1100.0 113.0234 270.0 123.0455 170.0 134.0454 120.0 135.0443 4500.0 136.0477 340.0 136.0533 260.0 151.0364 200.0 151.0446 140.0 159.0458 190.0 161.0231 580.0 161.0696 110.0 179.0348 1900.0 179.5665 110.0 180.0327 170.0 180.0411 160.0 197.0444 1600.0 197.0806 180.0 197.0993 170.0 197.2177 120.0 198.0513 360.0 223.0821 120.0 241.0951 150.0 242.0979 120.0 252.0672 120.0 268.0757 120.0 269.0859 670.0 273.0981 110.0 295.0565 440.0 313.0617 340.0 313.0686 120.0 331.0793 170.0 358.1202 160.0 359.0894 120.0 449.1249 610.0 450.1257 230.0 555.1102 290.0 556.0989 250.0 END IONS BEGIN IONS SCANS=360 PEPMASS=197.0455 CHARGE=-1 COLLISION_ENERGY=0.0 72.9946 980.0 73.4636 140.0 79.0532 260.0 109.032 100.0 123.0448 1500.0 124.0489 110.0 134.0385 360.0 135.0439 2900.0 135.1039 100.0 136.0464 470.0 151.0356 100.0 392.5979 160.0 END IONS BEGIN IONS SCANS=361 PEPMASS=359.0758 CHARGE=-1 COLLISION_ENERGY=0.0 72.9925 920.0 75.0083 250.0 123.0395 170.0 135.0417 440.0 136.05 160.0 161.0212 8700.0 162.0254 1700.0 162.1198 130.0 179.0326 1400.0 197.0433 2600.0 197.2919 110.0 198.0515 610.0 648.8014 170.0 END IONS BEGIN IONS SCANS=362 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=363 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=364 PEPMASS=555.1136 CHARGE=-1 COLLISION_ENERGY=0.0 72.9903 1000.0 123.0415 390.0 133.0262 200.0 135.0427 2700.0 135.1473 100.0 135.1791 120.0 161.0178 410.0 162.0232 160.0 179.0309 1200.0 180.0354 120.0 181.0374 120.0 197.0388 950.0 197.1063 120.0 221.0643 110.0 223.0737 210.0 224.0781 220.0 226.0972 200.0 269.0818 160.0 313.0716 120.0 END IONS BEGIN IONS SCANS=365 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=366 PEPMASS=719.1622 CHARGE=-1 COLLISION_ENERGY=0.0 72.9955 930.0 123.0521 190.0 133.0296 330.0 135.0499 820.0 136.0555 100.0 161.0279 16000.0 161.1439 1000.0 161.6714 110.0 162.0329 990.0 179.0405 1700.0 181.0398 110.0 197.0499 6300.0 197.1802 390.0 198.0472 450.0 198.0767 180.0 198.1713 100.0 199.0692 160.0 282.0648 120.0 341.0856 130.0 359.0872 1100.0 359.1373 290.0 359.2328 100.0 361.0892 150.0 END IONS BEGIN IONS SCANS=367 PEPMASS=527.1194 CHARGE=-1 COLLISION_ENERGY=0.0 72.9911 530.0 123.0409 490.0 124.0425 220.0 134.0306 140.0 134.8774 210.0 135.0427 1500.0 135.1067 130.0 135.5823 110.0 136.0468 180.0 179.0315 610.0 179.0757 170.0 180.0325 350.0 184.0369 120.0 211.0788 110.0 213.0899 150.0 216.1048 120.0 223.0678 240.0 241.0791 1000.0 242.0768 140.0 275.7595 110.0 795.2728 250.0 END IONS BEGIN IONS SCANS=368 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=369 PEPMASS=741.14 CHARGE=-1 COLLISION_ENERGY=0.0 81.0313 110.0 135.0483 220.0 150.036 110.0 179.03 780.0 179.0376 820.0 179.5416 110.0 180.0289 190.0 180.0353 180.0 192.0579 110.0 197.0426 580.0 201.0077 320.0 201.0138 430.0 201.1052 110.0 219.0241 400.0 219.0286 390.0 359.085 150.0 360.0751 160.0 381.0573 7200.0 381.1749 200.0 382.0651 1400.0 383.0577 160.0 383.0754 190.0 384.0831 130.0 418.0743 260.0 515.0765 190.0 562.1058 170.0 579.1081 580.0 580.0961 180.0 580.1267 130.0 732.7322 140.0 741.147 2200.0 742.1462 1400.0 743.1511 130.0 END IONS BEGIN IONS SCANS=370 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=371 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=372 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=373 PEPMASS=395.0527 CHARGE=-1 COLLISION_ENERGY=0.0 72.9932 5000.0 73.0363 260.0 73.0447 100.0 73.9999 150.0 74.9974 190.0 78.0471 110.0 91.5974 200.0 104.0343 150.0 106.0398 160.0 107.052 400.0 123.0458 2400.0 124.049 280.0 132.0198 170.0 133.029 4400.0 133.1006 110.0 133.1313 110.0 134.0282 230.0 134.037 140.0 135.0458 5500.0 135.1224 150.0 135.1533 120.0 136.0527 400.0 151.0353 130.0 161.0237 24000.0 162.0295 2000.0 162.0935 150.0 162.723 160.0 179.0342 2200.0 180.036 260.0 180.0517 140.0 180.0945 190.0 197.0447 5500.0 197.093 120.0 197.6862 330.0 198.0447 490.0 359.0769 960.0 360.0728 110.0 END IONS BEGIN IONS SCANS=374 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=375 PEPMASS=733.195 CHARGE=-1 COLLISION_ENERGY=0.0 71.0155 220.0 73.0298 150.0 101.0249 430.0 109.0274 250.0 113.0201 200.0 125.0203 260.0 133.0358 140.0 135.0477 330.0 143.032 120.0 161.0255 230.0 161.0584 110.0 195.0324 140.0 229.0081 300.0 229.05 120.0 243.0298 730.0 265.0575 120.0 280.0758 500.0 281.0742 430.0 282.0914 430.0 288.9188 110.0 295.0989 330.0 297.117 240.0 306.0443 190.0 320.0469 110.0 323.0877 630.0 324.0863 120.0 326.0816 380.0 339.0875 360.0 339.148 140.0 341.1047 650.0 349.0702 530.0 350.0681 140.0 366.0649 110.0 367.081 340.0 368.0771 170.0 393.1338 180.0 395.1073 110.0 409.0886 120.0 426.8249 100.0 467.1325 190.0 468.1356 110.0 689.2412 110.0 END IONS BEGIN IONS SCANS=376 PEPMASS=769.1729 CHARGE=-1 COLLISION_ENERGY=0.0 75.0096 100.0 95.0138 130.0 101.0232 140.0 123.0452 120.0 135.0383 140.0 161.0151 350.0 165.0128 180.0 173.0589 180.0 179.0415 300.0 200.0058 150.0 203.0557 110.0 205.0544 100.0 229.0288 110.0 241.0464 130.0 243.027 710.0 244.0292 230.0 280.0706 220.0 281.0867 300.0 282.0878 200.0 286.087 120.0 294.0906 160.0 295.0429 120.0 295.0922 370.0 297.1105 140.0 323.0897 640.0 325.0667 110.0 327.0153 130.0 339.0779 630.0 339.1339 100.0 341.0993 1100.0 349.0704 330.0 351.0481 160.0 366.0663 130.0 367.0857 780.0 368.0809 320.0 409.371 110.0 411.9879 380.0 413.9994 240.0 423.1056 140.0 467.1308 360.0 469.1187 130.0 483.1163 130.0 491.1037 160.0 511.1323 140.0 512.1309 200.0 616.1765 110.0 647.1854 220.0 689.2065 130.0 690.2035 180.0 733.1817 440.0 734.1933 450.0 END IONS BEGIN IONS SCANS=377 PEPMASS=431.1913 CHARGE=-1 COLLISION_ENERGY=0.0 89.0259 380.0 99.0439 290.0 100.0485 260.0 101.0233 160.0 161.0214 110.0 173.1301 100.0 196.9726 130.0 207.1346 400.0 210.0569 100.0 225.9567 110.0 269.053 100.0 END IONS BEGIN IONS SCANS=378 PEPMASS=541.1339 CHARGE=-1 COLLISION_ENERGY=0.0 72.9931 300.0 93.0286 190.0 108.0155 130.0 109.0291 360.0 123.0469 120.0 135.0453 1200.0 136.0461 130.0 137.0296 290.0 145.0326 190.0 174.0306 200.0 177.0514 110.0 179.0297 400.0 193.0474 200.0 197.039 260.0 205.0512 180.0 223.0725 310.0 226.0594 210.0 240.0729 170.0 258.0784 280.0 267.059 410.0 268.058 180.0 298.058 180.0 320.0966 130.0 END IONS BEGIN IONS SCANS=379 PEPMASS=527.1188 CHARGE=-1 COLLISION_ENERGY=0.0 72.9942 970.0 96.958 110.0 108.0239 180.0 123.0434 360.0 124.054 110.0 131.0472 170.0 135.0444 3800.0 135.1507 150.0 136.046 720.0 153.0593 140.0 161.0644 170.0 175.046 130.0 179.0339 2000.0 185.0622 260.0 187.071 460.0 195.0801 110.0 197.0423 510.0 197.0544 120.0 198.0745 120.0 211.0653 160.0 212.0423 120.0 213.0848 190.0 213.0893 170.0 215.104 610.0 216.118 130.0 223.0819 150.0 224.074 170.0 227.0338 110.0 239.0722 560.0 241.0838 1900.0 242.0887 1000.0 243.1001 120.0 252.1635 100.0 267.0663 180.0 285.0725 300.0 302.074 200.0 END IONS BEGIN IONS SCANS=380 PEPMASS=953.2694 CHARGE=-1 COLLISION_ENERGY=0.0 101.0213 160.0 102.9522 200.0 119.0515 140.0 145.0278 920.0 161.0419 350.0 163.0359 680.0 163.074 130.0 205.0448 130.0 221.0642 210.0 225.0433 170.0 243.0278 530.0 251.0643 180.0 265.0607 240.0 276.0349 140.0 285.0192 130.0 291.0262 130.0 293.0914 250.0 294.0766 120.0 297.0757 210.0 309.0686 260.0 311.0854 280.0 319.0679 630.0 323.0517 180.0 336.0496 110.0 337.0755 400.0 338.0812 240.0 339.0707 150.0 359.0684 100.0 407.0989 110.0 409.0962 130.0 452.1316 180.0 463.0556 230.0 469.1391 1200.0 469.3263 110.0 470.1271 230.0 482.1233 150.0 567.1085 100.0 585.1483 130.0 603.1557 150.0 661.1828 200.0 720.3191 120.0 763.2218 920.0 764.2232 920.0 764.2914 470.0 765.2486 340.0 807.2137 1300.0 808.2059 1200.0 809.2348 140.0 953.2634 150.0 954.269 370.0 END IONS BEGIN IONS SCANS=381 PEPMASS=954.2723 CHARGE=-1 COLLISION_ENERGY=0.0 145.025 140.0 163.0485 140.0 482.1096 140.0 701.2119 100.0 752.1057 150.0 764.2379 180.0 765.2048 150.0 807.2079 180.0 808.2158 1200.0 808.3721 210.0 809.2255 400.0 809.9275 130.0 954.27 3600.0 954.4856 220.0 955.2719 2000.0 955.4235 240.0 955.5593 140.0 956.2764 430.0 956.6273 110.0 957.2438 110.0 END IONS BEGIN IONS SCANS=382 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=383 PEPMASS=983.2816 CHARGE=-1 COLLISION_ENERGY=0.0 81.0325 150.0 101.0237 110.0 113.0231 210.0 117.0182 120.0 119.0474 360.0 145.0273 1300.0 163.0384 1200.0 229.01 210.0 235.066 110.0 243.0287 320.0 265.0709 170.0 281.0819 200.0 307.0753 310.0 307.148 190.0 323.0957 200.0 323.9695 170.0 326.0767 120.0 339.101 250.0 340.0892 120.0 341.0971 120.0 349.0651 380.0 363.0825 120.0 367.0817 1900.0 367.2077 120.0 367.2567 100.0 368.0833 210.0 437.1155 150.0 467.1324 190.0 469.1375 1700.0 470.1377 450.0 487.1265 180.0 629.1788 290.0 793.2255 1800.0 793.3268 280.0 793.4137 150.0 793.5011 110.0 794.2481 700.0 794.3583 110.0 795.2374 300.0 795.3239 120.0 809.2353 230.0 810.2154 180.0 837.2192 1700.0 838.2093 1200.0 838.4598 150.0 839.2218 370.0 840.2712 140.0 983.2671 870.0 984.2743 340.0 985.2963 130.0 END IONS BEGIN IONS SCANS=384 PEPMASS=984.2844 CHARGE=-1 COLLISION_ENERGY=0.0 89.0257 160.0 118.0361 260.0 145.0326 680.0 146.0318 270.0 163.044 400.0 205.0483 140.0 235.0607 140.0 243.0423 170.0 244.0374 170.0 270.0887 210.0 308.1069 110.0 339.1074 100.0 341.0249 170.0 349.0627 200.0 352.0643 120.0 361.0873 110.0 365.1123 110.0 367.0774 630.0 368.0826 490.0 377.097 100.0 397.092 110.0 405.1664 100.0 410.0896 100.0 469.1362 970.0 470.1388 580.0 511.1333 100.0 523.9835 110.0 629.1906 210.0 692.1865 120.0 714.2045 140.0 778.192 100.0 793.2337 340.0 794.2309 1100.0 795.2029 130.0 795.2842 180.0 812.2519 110.0 817.0891 190.0 837.2365 180.0 838.2326 1200.0 839.231 450.0 839.4579 110.0 899.3823 120.0 984.2761 910.0 984.4345 100.0 985.1829 160.0 985.2774 150.0 END IONS BEGIN IONS SCANS=385 PEPMASS=533.0938 CHARGE=-1 COLLISION_ENERGY=0.0 78.958 140.0 101.0557 140.0 107.0128 110.0 109.0254 310.0 121.0306 200.0 135.0392 290.0 135.0446 180.0 152.0133 230.0 163.0047 260.0 163.0719 180.0 173.0554 250.0 179.0306 250.0 179.0404 170.0 189.0477 160.0 198.0518 140.0 199.0556 220.0 211.0284 170.0 227.0347 1800.0 228.0438 150.0 229.0439 240.0 229.0488 1300.0 230.0504 110.0 239.0357 350.0 248.0427 100.0 253.0525 110.0 255.0286 4100.0 255.1307 110.0 255.1696 150.0 256.0354 680.0 257.041 1100.0 258.2425 100.0 262.0489 150.0 265.0521 180.0 265.0628 110.0 266.0786 110.0 267.0854 120.0 269.039 150.0 269.0852 150.0 280.0354 130.0 284.0325 12000.0 284.1397 190.0 284.1849 150.0 284.2588 120.0 285.038 9400.0 285.1727 140.0 285.1954 140.0 285.2641 110.0 286.0434 1400.0 286.1208 130.0 286.7243 100.0 287.0237 100.0 287.0382 480.0 289.1946 110.0 299.0928 220.0 307.0474 220.0 307.0672 170.0 308.0514 230.0 309.0702 120.0 310.0721 110.0 337.0924 160.0 354.0265 110.0 364.4174 160.0 786.8576 130.0 END IONS BEGIN IONS SCANS=386 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=387 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=388 PEPMASS=511.1201 CHARGE=-1 COLLISION_ENERGY=0.0 72.9905 340.0 107.05 110.0 124.0479 140.0 135.0438 1000.0 138.8292 130.0 153.0171 180.0 184.0504 260.0 197.0435 400.0 200.0465 250.0 225.0914 220.0 240.0652 100.0 241.0812 790.0 242.0846 420.0 251.0708 390.0 252.0702 110.0 255.0279 100.0 269.0784 730.0 270.0786 130.0 284.0255 320.0 286.0323 280.0 287.0912 940.0 288.0944 130.0 END IONS BEGIN IONS SCANS=389 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=390 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=391 PEPMASS=493.1143 CHARGE=-1 COLLISION_ENERGY=0.0 72.9915 120.0 81.0369 140.0 109.0293 2200.0 109.105 110.0 110.0379 340.0 121.0293 370.0 135.0466 390.0 150.0184 250.0 157.0246 210.0 158.0385 220.0 159.0447 350.0 173.0254 180.0 179.0364 300.0 185.0217 1400.0 185.1088 140.0 186.0303 850.0 186.0847 140.0 197.0531 170.0 203.0442 270.0 225.0551 130.0 226.0644 110.0 235.043 140.0 256.036 140.0 270.0873 180.0 277.0517 160.0 278.0602 110.0 293.0348 170.0 295.0603 300.0 END IONS BEGIN IONS SCANS=392 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=393 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=394 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=395 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=396 PEPMASS=533.0888 CHARGE=-1 COLLISION_ENERGY=0.0 109.0258 140.0 133.0223 100.0 164.0737 100.0 185.0218 130.0 255.0248 260.0 257.0354 150.0 284.0258 1300.0 284.4172 110.0 285.0361 3600.0 286.0348 870.0 286.1385 210.0 286.51 120.0 287.0398 180.0 293.0389 480.0 293.1001 130.0 294.0431 190.0 489.0937 3300.0 489.9904 140.0 490.0988 960.0 491.0989 400.0 492.9822 130.0 END IONS BEGIN IONS SCANS=397 PEPMASS=533.0903 CHARGE=-1 COLLISION_ENERGY=0.0 109.0243 150.0 110.0412 120.0 141.0696 120.0 150.9929 150.0 163.0008 100.0 171.0466 190.0 173.0583 160.0 179.0325 140.0 185.0236 320.0 185.0651 180.0 189.0537 130.0 227.0292 120.0 229.054 440.0 241.0526 250.0 255.0276 2200.0 255.1562 110.0 255.8337 110.0 256.0426 510.0 257.0538 330.0 265.0519 120.0 268.0304 120.0 283.6742 120.0 284.0334 4100.0 284.5241 110.0 285.0421 3000.0 286.0469 470.0 287.049 140.0 293.0466 140.0 299.157 120.0 362.2122 110.0 END IONS BEGIN IONS SCANS=398 PEPMASS=509.1057 CHARGE=-1 COLLISION_ENERGY=0.0 72.9941 1500.0 73.0339 180.0 73.076 100.0 75.011 110.0 77.039 100.0 93.0321 190.0 107.0362 240.0 116.2083 270.0 123.0454 730.0 134.0322 240.0 135.0452 7100.0 136.0432 190.0 151.0042 350.0 153.0568 100.0 179.0345 1200.0 185.0613 400.0 185.0991 310.0 197.0427 460.0 197.2414 100.0 198.0639 490.0 201.0793 340.0 210.066 250.0 211.0764 700.0 213.0471 230.0 213.0899 260.0 215.0655 100.0 221.055 100.0 223.0711 180.0 224.0806 130.0 225.0871 380.0 225.1331 130.0 227.0573 240.0 235.6639 100.0 238.0657 330.0 239.072 1000.0 240.0734 1000.0 241.0884 1300.0 242.0905 440.0 251.073 2000.0 252.0707 900.0 252.1211 120.0 255.0253 390.0 267.062 610.0 269.0828 1800.0 269.1824 170.0 270.0882 390.0 284.0331 1200.0 285.0434 830.0 285.1152 130.0 285.7674 110.0 286.0425 160.0 287.0926 2800.0 287.2404 110.0 287.592 110.0 288.092 440.0 288.1463 150.0 307.0201 250.0 313.0763 140.0 332.0802 100.0 429.0885 120.0 END IONS BEGIN IONS SCANS=399 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=400 PEPMASS=493.112 CHARGE=-1 COLLISION_ENERGY=0.0 72.9942 190.0 94.0377 180.0 109.0276 1700.0 109.081 160.0 109.127 100.0 110.0295 100.0 123.0472 200.0 135.0398 250.0 144.0482 190.0 159.0453 230.0 160.0436 270.0 161.024 100.0 173.0227 440.0 185.0242 1700.0 185.1335 120.0 186.0258 1300.0 187.0295 140.0 188.0275 170.0 197.0324 150.0 253.0475 110.0 254.044 180.0 265.0424 100.0 267.0569 170.0 277.0489 160.0 277.9684 140.0 295.0506 460.0 295.0892 150.0 END IONS BEGIN IONS SCANS=401 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=402 PEPMASS=511.1197 CHARGE=-1 COLLISION_ENERGY=0.0 72.9925 440.0 97.0386 140.0 123.0438 370.0 135.0444 1500.0 136.0464 260.0 179.0289 350.0 185.0555 100.0 186.062 210.0 197.0474 120.0 214.0924 180.0 223.077 180.0 229.0592 110.0 239.07 270.0 240.0683 110.0 241.0955 150.0 251.0682 1100.0 269.0818 450.0 270.0819 220.0 285.0375 260.0 286.0629 130.0 287.0962 330.0 299.0453 140.0 307.0183 110.0 END IONS BEGIN IONS SCANS=403 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=404 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=405 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=406 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=407 PEPMASS=493.1117 CHARGE=-1 COLLISION_ENERGY=0.0 65.0452 160.0 72.9935 740.0 109.0281 2500.0 109.1224 150.0 121.0302 160.0 123.0434 290.0 135.0396 760.0 151.0427 130.0 158.0325 230.0 159.0407 560.0 173.0232 150.0 179.0374 280.0 180.0366 140.0 185.0189 2300.0 186.0303 830.0 186.8616 110.0 197.0392 120.0 249.0516 200.0 251.0654 410.0 254.0549 180.0 255.0815 140.0 267.057 110.0 277.0454 270.0 294.0437 150.0 295.0564 630.0 END IONS BEGIN IONS SCANS=408 PEPMASS=535.0864 CHARGE=-1 COLLISION_ENERGY=0.0 72.9995 140.0 105.0329 140.0 109.0285 1000.0 110.0302 390.0 123.0467 290.0 135.0044 100.0 135.0455 670.0 151.0368 160.0 157.0262 140.0 157.0871 180.0 159.0344 160.0 173.0226 280.0 175.0307 110.0 179.0273 130.0 181.0625 150.0 183.0233 100.0 185.0224 400.0 186.0278 120.0 194.0682 180.0 210.0564 160.0 219.035 210.0 220.0487 260.0 232.9999 100.0 237.0527 190.0 247.0325 170.0 248.0431 260.0 249.0529 240.0 252.0344 140.0 253.0496 110.0 261.0588 130.0 264.0358 160.0 265.0502 610.0 266.0587 230.0 267.0642 740.0 267.5673 110.0 268.0756 260.0 269.0829 230.0 276.0364 340.0 279.0688 190.0 285.0376 110.0 293.0392 1200.0 294.0465 400.0 295.0605 490.0 306.105 130.0 307.1544 120.0 346.5056 110.0 575.4331 140.0 END IONS BEGIN IONS SCANS=409 PEPMASS=559.084 CHARGE=-1 COLLISION_ENERGY=0.0 71.0097 260.0 101.0232 180.0 108.0187 160.0 109.0278 3500.0 109.1105 120.0 110.0297 140.0 113.0288 110.0 123.0452 150.0 128.0009 120.0 129.0435 110.0 135.047 360.0 145.0244 160.0 146.0365 330.0 147.0413 1200.0 148.0526 140.0 159.0397 1000.0 159.0452 960.0 159.0941 120.0 160.0475 380.0 173.0199 290.0 173.0314 110.0 174.0278 170.0 179.0253 190.0 185.0249 630.0 186.0343 350.0 197.0379 230.0 200.0895 100.0 219.0228 370.0 220.0187 190.0 225.0134 290.0 240.1028 200.0 261.0633 110.0 267.0528 280.0 268.0714 500.0 269.0761 110.0 283.0498 130.0 291.0628 7000.0 291.1711 130.0 291.2232 170.0 292.0597 1200.0 292.072 810.0 292.1149 110.0 292.1331 120.0 293.0557 140.0 293.0617 110.0 295.0552 340.0 295.2025 110.0 313.0439 170.0 325.1987 160.0 335.0496 960.0 340.0081 130.0 379.0285 190.0 395.5578 180.0 462.6968 110.0 END IONS BEGIN IONS SCANS=410 PEPMASS=535.2674 CHARGE=-1 COLLISION_ENERGY=0.0 72.9913 380.0 91.0237 230.0 109.0308 230.0 123.0393 110.0 135.0498 340.0 147.042 110.0 149.0535 460.0 157.0302 110.0 173.2877 110.0 179.038 110.0 185.0169 460.0 253.0378 170.0 267.063 150.0 300.0078 170.0 END IONS BEGIN IONS SCANS=411 PEPMASS=489.1044 CHARGE=-1 COLLISION_ENERGY=0.0 109.0316 100.0 135.0382 190.0 151.0017 170.0 157.0283 170.0 167.1788 110.0 185.0165 130.0 187.0357 130.0 211.0487 310.0 220.0493 200.0 224.0428 170.0 227.0305 2300.0 228.0382 350.0 229.0494 330.0 239.0375 230.0 255.0297 3500.0 256.0293 940.0 257.0404 540.0 284.0344 2600.0 285.0367 990.0 285.1209 110.0 286.0415 450.0 END IONS BEGIN IONS SCANS=412 PEPMASS=573.1246 CHARGE=-1 COLLISION_ENERGY=0.0 93.0715 150.0 118.0361 190.0 135.0386 170.0 191.087 140.0 197.0512 170.0 219.0566 110.0 227.0308 530.0 255.0251 1000.0 256.0243 240.0 257.039 110.0 281.5638 100.0 284.0254 970.0 285.0347 1400.0 286.0374 180.0 287.0378 200.0 322.9945 120.0 323.1844 100.0 394.0132 130.0 445.035 110.0 573.1069 110.0 END IONS BEGIN IONS SCANS=413 PEPMASS=557.0929 CHARGE=-1 COLLISION_ENERGY=0.0 150.9996 110.0 161.0263 110.0 255.0367 130.0 255.1582 110.0 284.0309 470.0 284.0724 150.0 285.0386 270.0 291.0629 400.0 335.0527 250.0 335.1174 110.0 339.0451 200.0 354.0141 120.0 430.0448 110.0 447.0838 130.0 466.9801 110.0 470.0614 150.0 489.1069 1800.0 489.3053 150.0 489.4033 110.0 490.1063 720.0 515.0912 240.0 519.3312 190.0 521.3554 260.0 522.3372 130.0 557.1326 210.0 557.3064 570.0 558.2891 130.0 558.3773 140.0 559.3177 690.0 560.8889 110.0 561.061 200.0 924.2127 130.0 END IONS BEGIN IONS SCANS=414 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=415 PEPMASS=547.0631 CHARGE=-1 COLLISION_ENERGY=0.0 60.0186 110.0 109.0264 270.0 146.0561 140.0 208.0325 120.0 226.0604 150.0 227.0326 400.0 228.046 110.0 236.1245 130.0 241.0409 110.0 245.0732 140.0 245.1849 130.0 247.0332 150.0 255.0301 840.0 256.0348 290.0 265.644 110.0 278.1008 180.0 283.953 110.0 284.0327 2600.0 284.1407 100.0 285.0361 1500.0 286.037 150.0 306.103 200.0 343.0013 200.0 344.0524 110.0 412.0521 100.0 489.109 290.0 490.1069 110.0 END IONS BEGIN IONS SCANS=416 PEPMASS=489.1037 CHARGE=-1 COLLISION_ENERGY=0.0 65.0028 210.0 83.0153 160.0 211.0399 220.0 227.0345 850.0 228.0409 180.0 229.0414 230.0 255.0285 4000.0 256.0284 1200.0 257.0429 380.0 259.0449 110.0 260.0638 240.0 260.1161 110.0 283.1209 110.0 284.0326 3000.0 284.925 150.0 285.039 1000.0 285.7332 120.0 END IONS BEGIN IONS SCANS=417 PEPMASS=573.1255 CHARGE=-1 COLLISION_ENERGY=0.0 69.0289 120.0 99.0118 100.0 112.9799 200.0 125.0288 180.0 143.0303 140.0 181.1253 110.0 185.0291 190.0 227.0289 190.0 228.0338 180.0 229.0478 350.0 255.0239 1000.0 255.1303 110.0 256.0376 170.0 284.0285 1900.0 284.7389 150.0 285.0373 1100.0 285.0861 200.0 286.0366 520.0 323.0572 170.0 327.0393 120.0 430.0689 120.0 448.1005 110.0 END IONS BEGIN IONS SCANS=418 PEPMASS=343.0823 CHARGE=-1 COLLISION_ENERGY=0.0 72.9934 800.0 79.0521 110.0 107.0432 160.0 117.0357 640.0 119.0484 280.0 123.0424 420.0 133.0301 990.0 134.0311 340.0 135.0428 1100.0 136.051 130.0 145.0274 460.0 161.0213 740.0 163.0426 500.0 164.0417 220.0 181.0431 150.0 210.0638 160.0 END IONS BEGIN IONS SCANS=419 PEPMASS=343.0823 CHARGE=-1 COLLISION_ENERGY=0.0 72.9924 1100.0 73.0197 120.0 79.053 250.0 89.0404 300.0 117.0323 710.0 119.0501 1300.0 119.0879 120.0 123.0438 540.0 130.0848 260.0 130.6342 100.0 133.0273 4400.0 133.0863 120.0 133.2581 100.0 134.034 580.0 135.0422 3200.0 135.0745 360.0 135.508 110.0 136.047 270.0 136.0521 110.0 145.0304 610.0 146.0247 100.0 151.0405 130.0 157.2026 120.0 161.0259 1700.0 163.037 940.0 163.1121 110.0 181.0401 250.0 END IONS BEGIN IONS SCANS=420 PEPMASS=547.1107 CHARGE=-1 COLLISION_ENERGY=0.0 92.9259 240.0 121.0329 180.0 135.044 330.0 163.0413 240.0 187.0726 260.0 200.0057 130.0 208.0481 180.0 227.0301 530.0 228.0394 200.0 254.0101 110.0 255.0229 1100.0 256.0351 300.0 257.0424 690.0 271.4682 110.0 284.0306 2100.0 285.036 1500.0 286.0464 580.0 309.0432 390.0 309.1202 130.0 313.06 100.0 333.0078 130.0 401.0626 110.0 503.0186 130.0 END IONS BEGIN IONS SCANS=421 PEPMASS=373.0934 CHARGE=-1 COLLISION_ENERGY=0.0 72.9962 450.0 109.0289 100.0 135.045 1700.0 135.0771 440.0 136.0553 110.0 149.0162 170.0 151.0319 120.0 160.0122 510.0 160.0556 110.0 161.0224 240.0 175.0377 1500.0 175.0925 150.0 179.0307 430.0 193.0442 140.0 197.0435 920.0 198.0496 200.0 198.585 150.0 804.0847 140.0 END IONS BEGIN IONS SCANS=422 PEPMASS=489.1046 CHARGE=-1 COLLISION_ENERGY=0.0 83.0116 160.0 199.0389 120.0 203.9651 110.0 227.0332 890.0 228.0438 160.0 229.0473 230.0 237.7498 100.0 255.0313 1100.0 256.0303 460.0 256.0892 110.0 257.0442 250.0 267.0549 170.0 284.0289 1200.0 285.0348 1100.0 285.1317 110.0 285.8728 110.0 286.0448 440.0 288.4293 100.0 END IONS BEGIN IONS SCANS=423 PEPMASS=609.1264 CHARGE=-1 COLLISION_ENERGY=0.0 97.0329 210.0 135.0598 100.0 151.0018 110.0 161.0197 480.0 179.0272 400.0 237.1033 120.0 239.0196 160.0 255.0272 210.0 257.0435 380.0 284.0317 760.0 284.0895 120.0 285.0452 1600.0 285.2024 110.0 285.8543 140.0 286.0464 120.0 287.0485 210.0 300.0478 130.0 301.0341 100.0 376.9956 120.0 381.1422 110.0 449.0767 120.0 END IONS BEGIN IONS SCANS=424 PEPMASS=373.0928 CHARGE=-1 COLLISION_ENERGY=0.0 72.9934 580.0 73.9963 180.0 85.0281 150.0 110.0274 140.0 123.0405 290.0 132.0203 250.0 134.0339 470.0 135.0432 2500.0 135.1046 150.0 136.0434 440.0 137.0427 170.0 151.3534 110.0 160.0161 950.0 160.0861 100.0 169.0653 150.0 175.0351 100.0 179.0327 160.0 189.6388 120.0 193.0367 200.0 END IONS BEGIN IONS SCANS=425 PEPMASS=409.0701 CHARGE=-1 COLLISION_ENERGY=0.0 72.9942 650.0 73.0441 120.0 73.992 280.0 109.0259 280.0 123.0419 200.0 132.0209 190.0 134.037 390.0 135.0451 3200.0 135.1257 180.0 135.1541 130.0 136.0512 350.0 137.0474 170.0 152.0508 130.0 159.0479 120.0 160.0143 1400.0 161.0227 480.0 161.0531 170.0 179.0368 720.0 179.0801 130.0 180.039 340.0 197.0468 150.0 272.7994 150.0 END IONS BEGIN IONS SCANS=426 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=427 PEPMASS=739.1274 CHARGE=-1 COLLISION_ENERGY=0.0 147.0395 150.0 219.0172 160.0 291.0598 320.0 295.054 210.0 321.0361 220.0 335.0555 450.0 336.055 120.0 337.0524 210.0 339.0593 140.0 379.0451 140.0 417.094 120.0 514.0592 170.0 515.0981 1100.0 515.212 100.0 516.1005 470.0 517.0844 260.0 541.0652 290.0 559.0878 1500.0 560.0909 390.0 561.0941 190.0 600.9767 150.0 617.1664 150.0 695.1369 310.0 696.1666 120.0 739.1258 1000.0 739.4099 190.0 740.1278 320.0 741.1239 350.0 742.0964 110.0 END IONS BEGIN IONS SCANS=428 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=429 PEPMASS=715.1295 CHARGE=-1 COLLISION_ENERGY=0.0 72.9935 110.0 107.0198 150.0 109.029 1800.0 109.0757 150.0 121.0288 110.0 123.0395 410.0 124.9326 210.0 135.042 870.0 135.1219 110.0 149.0214 200.0 157.0278 130.0 159.0471 220.0 177.0534 170.0 179.0301 460.0 184.0171 150.0 184.9755 120.0 185.0234 3500.0 186.0268 1200.0 186.0829 140.0 193.0453 150.0 197.0404 510.0 197.0791 160.0 198.0496 390.0 203.0321 260.0 219.0266 120.0 220.0512 320.0 227.9929 100.0 229.0123 470.0 229.0653 110.0 232.0449 110.0 238.0248 240.0 238.0635 140.0 239.0704 160.0 247.0647 110.0 248.0354 140.0 249.0565 540.0 251.0292 410.0 252.0363 170.0 253.0527 150.0 253.1516 130.0 265.0516 220.0 266.0607 240.0 266.0952 110.0 267.0605 440.0 267.1094 170.0 277.049 2000.0 277.1407 200.0 278.0283 420.0 279.0261 2000.0 279.1044 150.0 280.037 770.0 280.1355 130.0 291.0384 140.0 293.0443 2100.0 293.1395 120.0 294.05 340.0 295.059 5300.0 295.5614 110.0 295.6498 130.0 296.063 860.0 303.0236 320.0 307.0566 150.0 311.0521 160.0 313.0721 420.0 317.9667 100.0 319.0267 480.0 320.0276 320.0 320.2363 110.0 321.0381 27000.0 321.8528 150.0 322.0431 3700.0 322.1998 310.0 322.3858 110.0 322.5575 140.0 322.8143 150.0 323.0397 400.0 323.4996 110.0 339.0489 9300.0 339.8833 100.0 340.0562 940.0 340.1198 130.0 340.2367 130.0 340.4554 170.0 341.0757 120.0 364.0817 200.0 434.0183 150.0 519.081 370.0 593.1823 130.0 665.2012 140.0 END IONS BEGIN IONS SCANS=430 PEPMASS=739.1259 CHARGE=-1 COLLISION_ENERGY=0.0 81.0294 130.0 97.0043 270.0 109.0273 110.0 109.0318 310.0 123.0422 190.0 147.0454 110.0 157.0261 120.0 159.0384 230.0 180.0307 130.0 185.0216 730.0 186.0246 320.0 194.6639 180.0 210.022 150.0 219.0252 240.0 220.0349 160.0 225.0151 150.0 232.0274 220.0 267.0614 200.0 268.0422 110.0 269.0765 120.0 269.0829 250.0 290.0466 100.0 291.0618 3700.0 291.1826 150.0 292.0598 660.0 292.0665 830.0 293.0453 110.0 295.0644 620.0 295.1107 170.0 296.0513 150.0 296.0581 300.0 313.0622 250.0 313.0755 120.0 314.074 300.0 317.0385 600.0 321.0357 440.0 335.051 4900.0 335.1728 150.0 335.2213 140.0 336.0501 360.0 336.0583 800.0 336.1278 120.0 337.0577 140.0 338.0675 180.0 343.0356 130.0 357.0397 150.0 361.0278 250.0 361.0401 230.0 362.0362 130.0 365.0553 210.0 379.034 800.0 379.0432 260.0 379.0901 170.0 380.0377 200.0 403.0174 140.0 447.0781 120.0 472.1058 300.0 515.0911 1300.0 516.0837 170.0 516.1042 200.0 559.0691 130.0 559.1086 210.0 640.0666 140.0 710.1929 210.0 END IONS BEGIN IONS SCANS=431 PEPMASS=671.1394 CHARGE=-1 COLLISION_ENERGY=0.0 109.0341 190.0 110.0339 110.0 112.0426 180.0 151.0439 130.0 161.0234 150.0 185.019 510.0 185.9093 150.0 249.0538 180.0 275.0573 150.0 277.0439 450.0 278.035 100.0 279.0212 160.0 293.0444 730.0 295.0568 480.0 296.0629 110.0 296.308 110.0 321.0397 2600.0 321.2031 150.0 321.4505 110.0 322.0501 390.0 322.1691 100.0 323.0402 170.0 339.0518 850.0 340.0485 260.0 354.0596 160.0 440.008 110.0 END IONS BEGIN IONS SCANS=432 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=433 PEPMASS=740.1294 CHARGE=-1 COLLISION_ENERGY=0.0 109.0262 230.0 131.0488 210.0 135.0432 320.0 147.0448 210.0 159.0425 320.0 173.0116 120.0 186.0266 220.0 267.0616 230.0 291.0617 730.0 291.1184 140.0 292.0618 430.0 295.057 590.0 295.1588 100.0 317.0248 130.0 321.0469 150.0 335.0588 660.0 336.0612 600.0 363.0297 170.0 379.0373 260.0 381.053 140.0 471.0398 150.0 515.0919 140.0 516.1065 240.0 529.061 110.0 561.0808 270.0 588.4526 130.0 END IONS BEGIN IONS SCANS=434 PEPMASS=717.1428 CHARGE=-1 COLLISION_ENERGY=0.0 109.0294 190.0 135.0391 150.0 135.049 120.0 173.0214 170.0 179.0306 120.0 185.021 750.0 186.0302 480.0 197.0418 100.0 237.0444 100.0 249.0558 130.0 250.0604 120.0 265.0513 110.0 267.0518 110.0 277.0484 560.0 278.0248 110.0 279.0276 390.0 293.0481 400.0 295.048 220.0 295.058 810.0 296.0561 280.0 309.041 150.0 321.0405 7600.0 321.7913 110.0 322.0428 1100.0 323.0437 230.0 339.048 1700.0 339.1655 130.0 340.0594 210.0 397.1333 120.0 493.1044 320.0 519.0892 3600.0 520.0985 1200.0 520.6053 100.0 521.1097 270.0 537.1046 110.0 540.2882 110.0 717.9906 110.0 720.18 180.0 774.111 190.0 END IONS BEGIN IONS SCANS=435 PEPMASS=521.1287 CHARGE=-1 COLLISION_ENERGY=0.0 205.0486 160.0 286.0069 580.0 301.0322 130.0 311.0125 170.0 328.0089 120.0 329.025 2500.0 330.0273 120.0 331.0267 110.0 332.3674 110.0 342.0275 150.0 343.0338 360.0 344.0498 3100.0 345.0515 630.0 346.0648 170.0 359.0688 170.0 360.0705 170.0 501.3064 110.0 948.2761 130.0 END IONS BEGIN IONS SCANS=436 PEPMASS=491.0973 CHARGE=-1 COLLISION_ENERGY=0.0 72.0143 100.0 72.9928 1400.0 73.0241 120.0 84.7268 210.0 109.0274 470.0 110.0318 140.0 119.0283 120.0 123.0433 100.0 124.0187 110.0 134.9009 120.0 135.0441 5800.0 135.0935 100.0 135.1036 230.0 135.1528 130.0 136.0468 350.0 136.0521 220.0 145.0269 180.0 145.0485 160.0 158.657 160.0 159.0409 480.0 174.0219 260.0 179.0283 540.0 185.024 650.0 193.062 120.0 197.0401 120.0 197.0451 310.0 203.0277 120.0 211.0701 190.0 222.0688 200.0 229.1553 180.0 238.0511 120.0 239.0741 140.0 249.0624 100.0 255.0207 150.0 265.0496 190.0 265.0572 670.0 266.058 240.0 267.0665 5200.0 267.1478 180.0 267.1611 140.0 268.073 820.0 269.0776 120.0 278.0443 120.0 293.0356 110.0 293.0421 180.0 295.0592 310.0 310.0359 140.0 311.0546 11000.0 311.1306 210.0 311.2147 100.0 312.055 1400.0 312.0631 970.0 313.0518 250.0 313.0583 270.0 313.9812 260.0 331.0893 130.0 450.6473 180.0 491.0933 1500.0 491.2983 110.0 492.1056 740.0 498.9307 110.0 793.0494 130.0 END IONS BEGIN IONS SCANS=437 PEPMASS=301.0346 CHARGE=-1 COLLISION_ENERGY=0.0 63.0249 240.0 64.9743 160.0 65.0033 380.0 65.9956 130.0 70.0 120.0 83.0128 490.0 83.0361 130.0 86.9754 360.0 89.0252 130.0 93.0347 120.0 107.012 200.0 109.0277 150.0 117.031 150.0 121.0302 550.0 153.011 110.0 174.0554 130.0 178.9935 120.0 END IONS BEGIN IONS SCANS=438 PEPMASS=515.1177 CHARGE=-1 COLLISION_ENERGY=0.0 71.0163 140.0 111.0791 240.0 135.0404 120.0 156.4487 120.0 177.0125 200.0 183.0432 230.0 227.0368 590.0 228.0354 210.0 230.5324 110.0 233.1217 120.0 244.031 110.0 248.0415 100.0 248.1215 130.0 255.0294 1100.0 255.0736 250.0 256.0259 490.0 257.0413 270.0 284.0273 1600.0 284.1792 120.0 285.0353 580.0 286.0318 230.0 291.0609 140.0 END IONS BEGIN IONS SCANS=439 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=440 PEPMASS=995.2794 CHARGE=-1 COLLISION_ENERGY=0.0 119.0459 390.0 125.0292 110.0 134.0701 110.0 145.0284 1400.0 145.109 110.0 163.0407 230.0 164.0461 120.0 165.0424 110.0 229.002 220.0 243.0254 400.0 244.025 130.0 265.0688 420.0 304.0316 130.0 311.0818 130.0 317.1671 270.0 320.0571 140.0 335.0127 260.0 337.0632 950.0 338.0693 240.0 383.1042 110.0 469.1305 1400.0 469.1984 170.0 470.1266 370.0 479.1859 150.0 481.108 310.0 487.0572 120.0 503.0531 130.0 505.1361 110.0 569.1068 110.0 583.4352 100.0 584.14 160.0 600.1906 130.0 617.1808 160.0 618.1494 130.0 644.1658 210.0 763.2229 1100.0 763.3427 120.0 764.229 380.0 765.2218 240.0 805.2368 110.0 807.2028 820.0 807.3238 150.0 808.2011 360.0 809.2116 120.0 836.2937 110.0 869.0514 100.0 902.2238 130.0 909.2674 140.0 995.264 440.0 996.2839 280.0 997.2667 210.0 END IONS BEGIN IONS SCANS=441 PEPMASS=551.1195 CHARGE=-1 COLLISION_ENERGY=0.0 72.9945 420.0 109.0294 340.0 135.0442 690.0 137.0215 130.0 151.037 200.0 153.0497 140.0 161.0205 130.0 179.0329 190.0 187.0401 110.0 197.0392 180.0 211.0747 110.0 231.0304 350.0 232.0263 210.0 241.0821 200.0 245.058 120.0 249.0484 130.0 265.0449 140.0 268.0342 140.0 269.1545 140.0 275.0294 150.0 277.0406 220.0 283.042 100.0 293.0477 330.0 295.0595 300.0 303.0337 120.0 305.0163 140.0 315.0468 220.0 321.0361 400.0 322.0361 380.0 323.0402 260.0 328.993 170.0 337.0396 120.0 360.0412 100.0 405.2318 110.0 END IONS BEGIN IONS SCANS=442 PEPMASS=479.0974 CHARGE=-1 COLLISION_ENERGY=0.0 72.9923 1100.0 73.0195 180.0 84.5704 120.0 123.0464 430.0 123.0946 120.0 135.043 3400.0 135.1415 130.0 161.0174 150.0 169.0639 100.0 179.0345 1100.0 183.0461 380.0 197.0498 330.0 198.0595 230.0 208.0508 100.0 209.0553 190.0 210.0665 190.0 211.0715 2000.0 211.1611 120.0 212.0797 200.0 213.0841 180.0 237.0584 210.0 239.0733 250.0 241.0436 150.0 255.0639 410.0 257.0807 700.0 258.0813 270.0 266.0854 110.0 283.0549 680.0 284.0666 240.0 288.0972 180.0 301.0592 120.0 303.0848 160.0 396.0204 240.0 409.1584 130.0 END IONS BEGIN IONS SCANS=443 PEPMASS=259.1541 CHARGE=-1 COLLISION_ENERGY=0.0 153.8894 120.0 179.8721 140.0 197.1516 890.0 197.2273 100.0 199.1331 1700.0 199.2213 110.0 199.2644 110.0 200.1349 510.0 201.1442 200.0 260.1514 170.0 453.8025 100.0 END IONS BEGIN IONS SCANS=444 PEPMASS=481.113 CHARGE=-1 COLLISION_ENERGY=0.0 72.9948 880.0 107.0491 250.0 123.0394 130.0 131.0471 110.0 135.0435 980.0 136.0473 180.0 137.0639 110.0 179.0354 540.0 197.0396 500.0 215.103 140.0 239.0703 510.0 241.0404 360.0 257.0775 870.0 258.0837 200.0 259.0907 230.0 283.0609 540.0 283.1189 120.0 END IONS BEGIN IONS SCANS=445 PEPMASS=373.0922 CHARGE=-1 COLLISION_ENERGY=0.0 79.0519 160.0 83.0135 150.0 85.0768 100.0 107.0503 320.0 117.0308 260.0 123.0443 170.0 131.0699 160.0 134.0356 510.0 135.0451 5100.0 136.0485 1000.0 161.0226 200.0 165.0252 190.0 179.032 440.0 209.0586 110.0 243.0798 130.0 285.0054 150.0 345.0255 300.0 END IONS BEGIN IONS SCANS=446 PEPMASS=409.0686 CHARGE=-1 COLLISION_ENERGY=0.0 77.0398 100.0 78.9562 190.0 79.0562 150.0 105.031 140.0 105.0727 120.0 107.0513 280.0 117.0405 150.0 133.023 140.0 134.0363 1900.0 134.0636 250.0 134.0856 140.0 134.0918 130.0 135.0439 22000.0 135.1042 390.0 135.1518 360.0 136.0482 2000.0 136.1088 110.0 136.3496 100.0 146.0233 210.0 152.0425 200.0 160.2095 150.0 161.0252 1300.0 175.0354 100.0 179.0324 5800.0 179.1542 110.0 179.1592 120.0 180.0351 250.0 180.0423 420.0 181.0304 260.0 184.0949 170.0 193.0838 140.0 204.0677 170.0 282.0099 150.0 283.5862 140.0 END IONS BEGIN IONS SCANS=447 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=448 PEPMASS=345.0605 CHARGE=-1 COLLISION_ENERGY=0.0 65.0063 150.0 95.0106 110.0 109.9987 640.0 121.0258 340.0 122.009 220.0 122.058 110.0 135.004 110.0 137.9925 150.0 138.995 190.0 145.0269 150.0 147.0025 170.0 149.0176 580.0 159.0393 160.0 164.9835 270.0 165.9899 300.0 171.0395 390.0 173.0261 120.0 177.9976 150.0 178.9921 250.0 187.0468 150.0 203.0282 410.0 203.0689 100.0 215.0265 130.0 219.0301 100.0 225.0079 150.0 231.026 550.0 259.0196 200.0 287.0137 340.0 288.0226 230.0 288.0639 100.0 317.0228 110.0 962.8163 150.0 END IONS BEGIN IONS SCANS=449 PEPMASS=315.0508 CHARGE=-1 COLLISION_ENERGY=0.0 65.0034 200.0 96.9615 140.0 107.0115 180.0 107.9575 110.0 108.0228 380.0 131.0849 160.0 148.0159 280.0 164.0061 310.0 171.049 230.0 173.0231 130.0 199.0355 240.0 203.8267 100.0 215.031 370.0 227.0318 410.0 227.0843 150.0 243.0256 880.0 243.0975 110.0 244.0308 340.0 253.5436 110.0 254.0304 240.0 255.0314 570.0 256.034 440.0 271.0233 2800.0 271.1579 140.0 272.0268 570.0 273.0142 160.0 299.0231 240.0 300.0441 110.0 END IONS BEGIN IONS SCANS=450 PEPMASS=517.078 CHARGE=-1 COLLISION_ENERGY=0.0 98.0159 130.0 119.0332 160.0 125.0293 120.0 135.0445 170.0 136.0463 120.0 197.0457 130.0 229.0373 210.0 231.129 110.0 235.0363 190.0 237.0541 160.0 249.0614 110.0 251.0261 100.0 251.0735 140.0 263.033 110.0 264.0432 180.0 265.0528 270.0 266.05 280.0 271.0198 270.0 271.0512 110.0 278.0107 140.0 291.0336 580.0 292.0327 300.0 293.0415 1600.0 293.1211 110.0 293.1971 110.0 294.0543 870.0 311.307 150.0 337.0359 1300.0 338.0298 260.0 339.0176 150.0 391.3222 110.0 827.4458 140.0 END IONS BEGIN IONS SCANS=451 PEPMASS=541.3099 CHARGE=-1 COLLISION_ENERGY=0.0 71.0186 170.0 163.0378 210.0 179.0376 130.0 180.104 110.0 181.0448 110.0 339.238 230.0 354.0237 150.0 525.2033 110.0 848.0224 270.0 END IONS BEGIN IONS SCANS=452 PEPMASS=483.2713 CHARGE=-1 COLLISION_ENERGY=0.0 71.0155 100.0 113.0625 180.0 162.8898 130.0 287.219 120.0 311.0381 140.0 449.2155 150.0 END IONS BEGIN IONS SCANS=453 PEPMASS=471.1427 CHARGE=-1 COLLISION_ENERGY=0.0 71.0158 190.0 93.1222 120.0 214.0877 110.0 255.1006 430.0 273.1083 210.0 274.1139 100.0 END IONS BEGIN IONS SCANS=454 PEPMASS=543.3259 CHARGE=-1 COLLISION_ENERGY=0.0 81.0322 150.0 219.0371 130.0 219.9661 120.0 266.1086 200.0 284.0999 110.0 295.0749 170.0 END IONS BEGIN IONS SCANS=455 PEPMASS=603.1717 CHARGE=-1 COLLISION_ENERGY=0.0 72.9932 1100.0 83.049 170.0 93.0307 110.0 99.0481 190.0 101.0241 280.0 107.0516 130.0 113.0253 140.0 117.0297 230.0 123.0469 250.0 133.0286 200.0 135.0445 2200.0 135.4563 110.0 136.0506 110.0 158.0205 110.0 161.0218 9400.0 161.0815 350.0 161.1179 100.0 161.1257 150.0 161.1345 180.0 162.0217 260.0 162.0268 1100.0 162.0579 120.0 162.9947 150.0 179.0336 2100.0 179.0419 340.0 180.0318 150.0 180.0389 130.0 180.0454 140.0 181.0118 260.0 197.0441 3100.0 197.1574 110.0 198.0349 130.0 198.0429 250.0 198.0575 130.0 198.3098 100.0 234.0563 160.0 284.0292 150.0 287.0035 100.0 300.0284 120.0 305.0697 110.0 315.0565 150.0 315.0827 160.0 318.0836 150.0 341.1885 140.0 359.0736 2000.0 359.2109 120.0 359.2487 120.0 360.08 450.0 360.3852 100.0 361.0513 120.0 407.1342 170.0 408.1237 140.0 412.15 130.0 421.2195 130.0 423.1337 130.0 441.1312 650.0 441.1819 210.0 442.1412 170.0 449.9995 110.0 460.1929 230.0 478.5791 120.0 516.2764 100.0 528.1523 190.0 528.2295 120.0 531.1515 180.0 555.118 150.0 587.1912 110.0 603.1598 620.0 603.2574 210.0 604.1983 140.0 605.1827 370.0 606.0644 130.0 607.1776 140.0 631.5921 150.0 END IONS BEGIN IONS SCANS=456 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=457 PEPMASS=417.2846 CHARGE=-1 COLLISION_ENERGY=0.0 71.0105 110.0 83.0512 140.0 85.0685 140.0 87.0102 240.0 139.1041 170.0 END IONS BEGIN IONS SCANS=458 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=459 PEPMASS=327.2167 CHARGE=-1 COLLISION_ENERGY=0.0 69.0316 210.0 85.03 100.0 135.0418 230.0 161.0251 170.0 171.0992 180.0 185.0223 130.0 539.8149 130.0 END IONS BEGIN IONS SCANS=460 PEPMASS=603.1721 CHARGE=-1 COLLISION_ENERGY=0.0 67.4668 100.0 100.1591 140.0 112.0151 100.0 161.0164 110.0 179.0349 610.0 185.0822 100.0 187.1003 120.0 195.1403 130.0 197.0431 680.0 270.0124 130.0 293.1512 100.0 315.0925 140.0 341.0666 190.0 359.062 330.0 370.094 160.0 406.9678 130.0 431.0857 110.0 441.1405 1200.0 442.135 500.0 443.1691 250.0 449.1054 140.0 503.3264 130.0 569.1064 130.0 571.1664 110.0 583.0699 140.0 603.221 220.0 604.1866 190.0 604.3107 120.0 605.1553 120.0 605.3486 160.0 606.2824 240.0 607.1112 180.0 672.1117 190.0 672.2235 100.0 845.5571 240.0 END IONS BEGIN IONS SCANS=461 PEPMASS=491.1165 CHARGE=-1 COLLISION_ENERGY=0.0 61.9895 200.0 71.0258 270.0 108.0202 190.0 109.0254 470.0 135.0407 710.0 135.0836 130.0 136.0431 120.0 161.0253 320.0 161.057 120.0 179.033 230.0 180.0563 230.0 185.016 150.0 186.0686 130.0 191.0218 140.0 199.0741 120.0 237.0871 260.0 239.0653 180.0 257.0527 160.0 270.0159 150.0 271.0321 140.0 285.0416 100.0 294.0385 170.0 299.0126 1900.0 299.1018 150.0 300.0258 190.0 301.0102 290.0 302.4609 100.0 308.5623 130.0 311.0573 170.0 313.0286 390.0 313.0726 330.0 314.0422 3300.0 314.2177 150.0 315.0454 670.0 316.0492 340.0 316.5408 120.0 329.066 300.0 357.0703 110.0 END IONS BEGIN IONS SCANS=462 PEPMASS=271.1542 CHARGE=-1 COLLISION_ENERGY=0.0 152.1122 120.0 165.0215 120.0 167.1393 360.0 168.1439 160.0 187.0021 120.0 191.1446 110.0 271.1643 170.0 END IONS BEGIN IONS SCANS=463 PEPMASS=529.1355 CHARGE=-1 COLLISION_ENERGY=0.0 73.0291 150.0 161.0164 260.0 227.0288 860.0 227.5124 100.0 228.0323 250.0 235.0313 100.0 253.0486 180.0 255.0285 2000.0 256.0359 630.0 257.0419 360.0 262.0833 320.0 284.0317 3000.0 284.1931 110.0 284.3572 130.0 285.037 1400.0 286.0469 220.0 300.0175 110.0 355.1681 180.0 493.282 140.0 END IONS BEGIN IONS SCANS=464 PEPMASS=327.2169 CHARGE=-1 COLLISION_ENERGY=0.0 71.052 250.0 77.0381 240.0 85.0317 220.0 87.0348 120.0 96.3661 100.0 97.062 230.0 137.0933 150.0 165.1293 210.0 171.0994 580.0 172.1073 130.0 183.1371 420.0 186.1118 290.0 195.1519 120.0 210.1248 140.0 211.135 470.0 212.0784 150.0 212.1339 290.0 229.142 440.0 239.1274 230.0 240.1367 130.0 291.1803 200.0 297.0627 120.0 327.218 630.0 328.2201 200.0 END IONS BEGIN IONS SCANS=465 PEPMASS=541.3119 CHARGE=-1 COLLISION_ENERGY=0.0 72.9956 120.0 89.0243 250.0 90.0262 140.0 125.0935 140.0 131.0521 130.0 134.0383 140.0 135.0415 240.0 161.0238 160.0 173.0949 110.0 181.1107 150.0 239.0133 110.0 262.0765 150.0 284.084 140.0 325.0666 180.0 359.7453 110.0 365.2222 180.0 410.0635 120.0 END IONS BEGIN IONS SCANS=466 PEPMASS=373.2591 CHARGE=-1 COLLISION_ENERGY=0.0 99.0847 140.0 125.0912 170.0 139.1113 310.0 171.1058 110.0 195.1364 120.0 END IONS BEGIN IONS SCANS=467 PEPMASS=327.2164 CHARGE=-1 COLLISION_ENERGY=0.0 97.0663 140.0 114.1 110.0 127.074 100.0 149.028 110.0 171.1047 160.0 183.0375 260.0 358.6052 280.0 END IONS BEGIN IONS SCANS=468 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=469 PEPMASS=593.1307 CHARGE=-1 COLLISION_ENERGY=0.0 111.0367 130.0 121.0267 130.0 135.0444 850.0 136.045 350.0 136.071 170.0 145.0311 250.0 146.0308 170.0 179.0327 2700.0 179.1556 130.0 180.0301 210.0 200.0213 130.0 211.0678 140.0 247.0723 140.0 249.0895 120.0 250.0915 190.0 261.0141 120.0 263.0863 170.0 263.6168 100.0 265.09 100.0 273.0488 210.0 282.0464 110.0 285.028 120.0 292.0727 130.0 311.2166 200.0 313.0322 110.0 319.0613 320.0 321.0674 160.0 345.0199 160.0 395.0938 260.0 556.1458 100.0 END IONS BEGIN IONS SCANS=470 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=471 PEPMASS=607.1466 CHARGE=-1 COLLISION_ENERGY=0.0 72.0519 160.0 72.081 110.0 72.9977 190.0 107.0089 220.0 113.0244 240.0 151.001 130.0 154.0433 180.0 161.0227 200.0 164.9892 160.0 179.0334 240.0 195.0337 120.0 211.0833 150.0 212.0832 260.0 216.0308 110.0 227.0368 430.0 229.0494 380.0 230.0515 110.0 255.0249 380.0 256.0332 640.0 284.0308 3200.0 284.1428 130.0 284.1812 140.0 285.0411 3600.0 285.1913 120.0 286.0387 520.0 286.0765 220.0 286.3042 120.0 287.0505 210.0 295.0847 150.0 331.9992 150.0 397.0731 140.0 470.2493 120.0 589.2946 100.0 608.283 120.0 END IONS BEGIN IONS SCANS=472 PEPMASS=313.0717 CHARGE=-1 COLLISION_ENERGY=0.0 77.0389 300.0 78.041 200.0 84.1362 130.0 87.0225 100.0 104.0241 150.0 105.0332 470.0 105.0397 180.0 115.0141 390.0 115.0197 100.0 123.042 1300.0 132.0212 900.0 133.0277 9700.0 134.0296 860.0 134.0698 100.0 135.0345 130.0 148.0128 100.0 150.031 1200.0 150.0684 150.0 151.0345 550.0 153.0392 170.0 161.0211 950.0 161.0253 1300.0 161.8983 170.0 308.7273 110.0 END IONS BEGIN IONS SCANS=473 PEPMASS=437.1234 CHARGE=-1 COLLISION_ENERGY=0.0 71.0515 110.0 72.9903 110.0 73.5822 110.0 79.0555 150.0 91.0563 110.0 94.9226 170.0 96.9642 110.0 107.0486 280.0 123.0491 210.0 128.0427 120.0 129.0542 180.0 134.0337 460.0 134.0397 110.0 135.0448 16000.0 135.1138 390.0 135.1529 710.0 135.1735 140.0 135.1806 100.0 135.4509 100.0 136.0502 2000.0 137.0478 110.0 143.0701 190.0 146.0732 140.0 148.9485 180.0 159.0447 130.0 161.0947 130.0 169.1217 120.0 177.0472 150.0 179.0307 2800.0 179.0869 130.0 180.0271 100.0 180.0385 280.0 193.0084 110.0 194.0375 210.0 197.0433 830.0 198.0344 100.0 198.0413 150.0 198.0535 140.0 207.0616 110.0 217.8624 150.0 237.0362 110.0 240.0644 110.0 250.9189 140.0 257.0799 130.0 257.0974 110.0 257.8995 180.0 291.0785 140.0 309.0403 110.0 325.2041 200.0 335.073 120.0 358.9919 200.0 372.142 130.0 437.1074 170.0 437.1914 130.0 438.2081 260.0 515.915 120.0 763.6801 130.0 END IONS BEGIN IONS SCANS=474 PEPMASS=327.2159 CHARGE=-1 COLLISION_ENERGY=0.0 71.0117 180.0 81.0681 110.0 83.0524 170.0 99.0776 200.0 109.0257 190.0 125.0585 130.0 161.0231 270.0 END IONS BEGIN IONS SCANS=475 PEPMASS=331.247 CHARGE=-1 COLLISION_ENERGY=0.0 73.0339 110.0 127.1098 400.0 128.1127 200.0 143.1064 190.0 157.119 210.0 256.2326 250.0 327.2058 110.0 END IONS BEGIN IONS SCANS=476 PEPMASS=471.1412 CHARGE=-1 COLLISION_ENERGY=0.0 72.0052 190.0 116.0518 120.0 165.0947 130.0 235.0632 140.0 238.0825 100.0 255.0984 310.0 271.0914 150.0 273.1095 510.0 END IONS BEGIN IONS SCANS=477 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=478 PEPMASS=329.2319 CHARGE=-1 COLLISION_ENERGY=0.0 95.955 270.0 99.0824 300.0 109.0261 110.0 123.0818 130.0 125.0968 120.0 127.1138 300.0 139.1126 230.0 155.1016 300.0 211.1276 180.0 211.1607 110.0 232.4776 120.0 285.1161 120.0 825.9817 190.0 END IONS BEGIN IONS SCANS=479 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=480 PEPMASS=435.2497 CHARGE=-1 COLLISION_ENERGY=0.0 83.0152 120.0 87.1234 150.0 97.9165 110.0 134.0394 130.0 149.0254 130.0 165.1238 100.0 177.0809 110.0 225.1115 120.0 235.0429 140.0 239.1833 120.0 358.2564 100.0 END IONS BEGIN IONS SCANS=481 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=482 PEPMASS=687.2285 CHARGE=-1 COLLISION_ENERGY=0.0 69.003 170.0 73.0283 110.0 83.013 320.0 85.0277 130.0 93.0344 150.0 99.006 180.0 114.0224 140.0 119.0342 120.0 119.0397 170.0 151.0331 240.0 154.0317 160.0 161.0197 330.0 163.0351 100.0 178.9942 240.0 197.0495 210.0 197.1117 190.0 213.0507 130.0 214.0568 100.0 221.1217 170.0 221.1325 120.0 227.0375 120.0 227.1347 120.0 229.0496 940.0 243.0192 250.0 255.0307 270.0 256.0307 560.0 257.04 470.0 257.0482 120.0 257.1339 270.0 259.0449 190.0 267.0322 130.0 283.0744 100.0 284.0311 1600.0 285.0374 12000.0 286.0412 3300.0 286.1189 170.0 286.1327 110.0 286.1604 170.0 296.0348 150.0 309.0399 230.0 313.0623 110.0 333.1896 130.0 341.1584 110.0 346.2445 110.0 414.1661 130.0 806.5832 130.0 END IONS BEGIN IONS SCANS=483 PEPMASS=313.071 CHARGE=-1 COLLISION_ENERGY=0.0 72.0208 100.0 77.0379 730.0 77.0602 140.0 79.9563 160.0 80.0588 120.0 89.0381 150.0 93.0366 110.0 95.9521 100.0 105.0329 1000.0 108.0204 130.0 122.0356 240.0 123.0455 1900.0 124.0478 200.0 132.0188 1800.0 132.0476 290.0 133.0279 15000.0 133.1085 180.0 134.0342 530.0 134.0393 440.0 134.0763 100.0 134.6642 100.0 135.0419 210.0 136.0423 250.0 136.0731 120.0 137.3587 160.0 150.031 850.0 151.0314 100.0 151.0451 230.0 160.0098 150.0 161.0222 4100.0 161.0794 140.0 161.0865 100.0 161.1012 110.0 162.0287 180.0 166.0474 130.0 201.8254 180.0 221.0639 170.0 END IONS BEGIN IONS SCANS=484 PEPMASS=349.0477 CHARGE=-1 COLLISION_ENERGY=0.0 77.0391 190.0 91.0253 140.0 95.0471 150.0 115.0178 160.0 123.0059 190.0 123.0419 390.0 132.0199 260.0 133.0281 5700.0 134.0314 700.0 135.0405 160.0 150.0257 160.0 151.0381 610.0 160.0138 150.0 161.0226 9000.0 162.0308 490.0 163.0261 230.0 257.4056 130.0 END IONS BEGIN IONS SCANS=485 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=486 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=487 PEPMASS=543.1503 CHARGE=-1 COLLISION_ENERGY=0.0 167.0408 100.0 197.1102 130.0 227.0321 710.0 228.0319 190.0 229.0429 410.0 230.0181 130.0 255.0285 2700.0 255.1156 110.0 256.035 540.0 257.0403 150.0 284.0312 2500.0 284.1846 110.0 285.0407 1300.0 286.0433 540.0 307.1864 110.0 336.1216 190.0 END IONS BEGIN IONS SCANS=488 PEPMASS=285.0396 CHARGE=-1 COLLISION_ENERGY=0.0 93.0339 350.0 154.039 170.0 168.0575 210.0 169.0672 130.0 185.0586 110.0 197.0514 210.0 215.0326 100.0 215.1224 210.0 229.0462 250.0 285.0365 3300.0 285.1769 210.0 286.0453 850.0 287.039 230.0 731.61 160.0 END IONS BEGIN IONS SCANS=489 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=490 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=491 PEPMASS=327.2166 CHARGE=-1 COLLISION_ENERGY=0.0 69.0344 420.0 70.0372 110.0 119.0405 110.0 129.0548 120.0 137.092 170.0 153.1028 250.0 200.8743 100.0 562.9949 100.0 END IONS BEGIN IONS SCANS=492 PEPMASS=529.3 CHARGE=-1 COLLISION_ENERGY=0.0 87.0432 120.0 151.0442 130.0 197.0564 210.0 216.0474 110.0 263.1188 100.0 271.0689 100.0 303.1445 140.0 306.3705 140.0 325.1782 150.0 359.2484 170.0 443.0762 130.0 447.0862 110.0 494.2247 100.0 497.1537 120.0 530.3052 150.0 533.3068 120.0 END IONS BEGIN IONS SCANS=493 PEPMASS=487.2883 CHARGE=-1 COLLISION_ENERGY=0.0 98.9634 100.0 135.0437 230.0 167.0288 200.0 171.1006 170.0 179.0301 440.0 241.0514 170.0 250.1521 110.0 267.0641 170.0 289.2532 460.0 290.2583 170.0 291.2325 150.0 293.227 140.0 END IONS BEGIN IONS SCANS=494 PEPMASS=299.0548 CHARGE=-1 COLLISION_ENERGY=0.0 63.0237 220.0 107.0149 400.0 108.022 150.0 109.0205 140.0 127.0515 200.0 129.0317 140.0 130.0896 140.0 132.0164 600.0 135.013 150.0 141.4965 100.0 157.043 120.0 159.0381 130.0 171.0435 240.0 182.0345 620.0 183.0431 1300.0 183.0772 140.0 185.0175 220.0 185.8647 100.0 187.0321 100.0 190.9929 110.0 199.0396 210.0 199.0472 160.0 211.0321 380.0 211.0405 550.0 212.0523 110.0 213.0096 160.0 226.0239 240.0 227.0331 6100.0 227.1099 240.0 227.1607 130.0 228.0338 960.0 228.0408 680.0 255.0278 3700.0 255.1103 190.0 255.179 150.0 256.0285 110.0 256.0343 340.0 283.0166 240.0 371.159 100.0 445.2211 130.0 END IONS BEGIN IONS SCANS=495 PEPMASS=643.2026 CHARGE=-1 COLLISION_ENERGY=0.0 113.0234 130.0 114.9917 210.0 152.1126 120.0 273.1638 130.0 285.0376 730.0 286.0448 410.0 287.054 210.0 295.1718 140.0 299.0608 160.0 323.1573 120.0 506.1946 260.0 596.1164 130.0 627.33 140.0 643.2057 1200.0 644.2176 500.0 644.3521 250.0 645.2985 500.0 645.4341 170.0 646.3768 170.0 647.2944 110.0 END IONS BEGIN IONS SCANS=496 PEPMASS=713.2439 CHARGE=-1 COLLISION_ENERGY=0.0 72.9915 160.0 123.0491 170.0 131.0356 120.0 135.0429 370.0 136.0462 110.0 161.0211 460.0 179.0315 350.0 180.0541 130.0 189.0581 130.0 197.0448 170.0 200.0468 160.0 209.0744 140.0 227.0284 160.0 235.0828 210.0 255.0196 470.0 255.0588 190.0 257.0428 100.0 258.1532 110.0 259.0626 110.0 273.2326 100.0 284.0311 2100.0 284.1151 200.0 284.1901 110.0 285.0409 2800.0 285.1669 110.0 286.0425 640.0 288.0463 110.0 295.0713 100.0 306.1501 110.0 313.0617 130.0 339.0423 130.0 357.0611 460.0 460.1549 120.0 547.1915 140.0 620.9704 160.0 651.2262 160.0 696.2288 110.0 713.2366 290.0 899.3683 130.0 946.74 110.0 END IONS BEGIN IONS SCANS=497 PEPMASS=187.1323 CHARGE=-1 COLLISION_ENERGY=0.0 301.838 130.0 430.8045 160.0 END IONS BEGIN IONS SCANS=498 PEPMASS=329.2324 CHARGE=-1 COLLISION_ENERGY=0.0 99.0777 160.0 125.0967 210.0 143.047 120.0 END IONS BEGIN IONS SCANS=499 PEPMASS=691.3527 CHARGE=-1 COLLISION_ENERGY=0.0 73.0281 130.0 85.0229 230.0 89.0225 640.0 101.0218 230.0 113.0206 120.0 125.0239 340.0 149.0604 160.0 161.0436 150.0 165.1302 160.0 175.099 170.0 181.1175 260.0 185.1031 140.0 195.1414 230.0 219.1796 110.0 223.073 120.0 227.053 170.0 230.0943 140.0 235.1683 460.0 275.1979 1000.0 291.0271 110.0 293.2116 1300.0 314.0833 230.0 323.0958 130.0 416.1509 110.0 437.1947 110.0 512.1209 210.0 532.2757 170.0 596.1197 180.0 692.3677 110.0 END IONS BEGIN IONS SCANS=500 PEPMASS=727.329 CHARGE=-1 COLLISION_ENERGY=0.0 112.0167 180.0 113.0279 100.0 133.1589 120.0 162.0328 160.0 175.0358 110.0 235.0895 220.0 272.0166 110.0 299.0172 130.0 300.0255 220.0 301.0305 120.0 310.0449 150.0 340.0562 140.0 341.0553 120.0 415.0512 130.0 418.1044 110.0 463.0997 120.0 496.2974 110.0 567.4246 110.0 672.3074 160.0 END IONS BEGIN IONS SCANS=501 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=502 PEPMASS=557.1659 CHARGE=-1 COLLISION_ENERGY=0.0 107.0097 180.0 108.0211 250.0 112.041 190.0 125.5968 120.0 151.0021 260.0 162.9979 100.0 213.0725 110.0 226.0225 170.0 227.0314 3800.0 227.1112 190.0 227.1592 130.0 228.0369 840.0 229.0449 340.0 239.0361 240.0 255.0299 4500.0 255.1094 240.0 255.1523 120.0 255.1701 160.0 255.2211 110.0 256.0343 2100.0 256.1459 120.0 257.0407 780.0 268.0231 110.0 269.0288 200.0 271.1891 220.0 277.0446 160.0 284.0326 7000.0 284.1918 180.0 284.6415 110.0 285.0386 4100.0 285.1667 120.0 286.0404 1700.0 290.3312 110.0 355.246 120.0 431.072 180.0 500.2504 110.0 557.1566 130.0 END IONS BEGIN IONS SCANS=503 PEPMASS=309.206 CHARGE=-1 COLLISION_ENERGY=0.0 107.0947 150.0 183.1049 110.0 251.0306 110.0 END IONS BEGIN IONS SCANS=504 PEPMASS=401.2887 CHARGE=-1 COLLISION_ENERGY=0.0 107.0481 110.0 122.038 150.0 123.0416 140.0 135.046 100.0 139.1094 290.0 173.0206 120.0 175.1097 150.0 END IONS BEGIN IONS SCANS=505 PEPMASS=389.0859 CHARGE=-1 COLLISION_ENERGY=0.0 100.0837 110.0 121.0282 140.0 123.9735 140.0 135.0736 150.0 149.0181 160.0 157.0265 160.0 174.996 230.0 176.0044 230.0 176.0409 100.0 189.0162 150.0 192.9729 100.0 207.996 180.0 213.0162 110.0 217.0036 240.0 231.1314 110.0 245.009 140.0 254.9856 190.0 257.0053 210.0 269.0172 100.0 273.003 590.0 274.0067 280.0 284.9982 200.0 286.0058 140.0 287.0108 110.0 300.9965 1700.0 301.9981 350.0 328.9917 430.0 344.0098 570.0 344.1222 240.0 END IONS BEGIN IONS SCANS=506 PEPMASS=413.2519 CHARGE=-1 COLLISION_ENERGY=0.0 60.0186 240.0 289.2543 420.0 291.2377 130.0 END IONS BEGIN IONS SCANS=507 PEPMASS=705.1709 CHARGE=-1 COLLISION_ENERGY=0.0 128.0312 270.0 131.0628 140.0 161.037 240.0 197.0379 130.0 236.1271 140.0 243.1024 120.0 292.0771 230.0 295.0598 100.0 314.9812 200.0 327.1028 280.0 395.184 120.0 421.1166 220.0 446.1199 120.0 463.1358 240.0 463.2207 120.0 464.1443 130.0 481.1456 300.0 482.1452 210.0 503.0987 140.0 507.1154 1700.0 507.2087 210.0 507.3076 110.0 508.1203 1000.0 508.2142 170.0 508.5 130.0 576.1746 100.0 591.1789 110.0 686.1775 100.0 705.1511 230.0 705.3437 290.0 706.1717 290.0 706.3104 220.0 706.4218 120.0 707.2619 250.0 707.4637 110.0 708.3532 160.0 708.4254 170.0 END IONS BEGIN IONS SCANS=508 PEPMASS=591.15 CHARGE=-1 COLLISION_ENERGY=0.0 119.0284 100.0 139.9657 240.0 178.0214 190.0 179.0465 170.0 186.0638 110.0 201.1077 130.0 203.2718 200.0 209.1457 120.0 213.0509 120.0 226.1241 110.0 227.0357 980.0 227.1061 110.0 228.0334 240.0 240.0544 120.0 255.0263 1200.0 256.037 630.0 256.2479 110.0 257.0395 160.0 284.0321 3900.0 284.1003 130.0 284.1845 130.0 285.0389 3400.0 285.1935 110.0 285.8073 130.0 286.04 480.0 286.0532 140.0 286.0845 140.0 287.0582 100.0 290.5008 190.0 291.1948 190.0 327.0465 100.0 349.1685 220.0 351.0409 150.0 359.0806 110.0 432.7681 160.0 445.2359 220.0 447.0942 380.0 448.0919 100.0 454.2219 140.0 535.2238 150.0 591.0363 120.0 591.1441 3500.0 591.2545 450.0 591.3421 300.0 591.4164 140.0 592.1554 1100.0 592.2758 130.0 593.1576 340.0 593.2316 120.0 593.3105 150.0 593.8823 150.0 747.3191 110.0 END IONS BEGIN IONS SCANS=509 PEPMASS=671.1399 CHARGE=-1 COLLISION_ENERGY=0.0 109.0615 210.0 149.0178 290.0 157.0249 100.0 161.0207 950.0 161.0598 200.0 161.09 110.0 162.0226 130.0 179.0324 230.0 197.0418 300.0 200.0969 110.0 242.1336 150.0 267.0621 140.0 295.065 140.0 311.0506 630.0 313.0648 110.0 359.0725 1400.0 360.0736 180.0 360.1111 100.0 477.1676 120.0 493.0851 130.0 511.1111 140.0 552.6279 110.0 553.3786 110.0 628.9489 120.0 633.5009 270.0 641.401 100.0 671.1237 170.0 671.3332 210.0 672.3415 190.0 673.2265 260.0 673.4114 120.0 674.1097 150.0 674.3523 220.0 END IONS BEGIN IONS SCANS=510 PEPMASS=351.2163 CHARGE=-1 COLLISION_ENERGY=0.0 78.9564 170.0 291.1982 180.0 292.2009 120.0 END IONS BEGIN IONS SCANS=511 PEPMASS=580.3244 CHARGE=-1 COLLISION_ENERGY=0.0 69.1928 150.0 78.9621 120.0 133.0258 150.0 151.0752 170.0 161.0156 120.0 167.0934 110.0 168.0407 220.0 171.1059 110.0 183.1 330.0 194.0432 180.0 195.1391 200.0 213.1071 110.0 224.0651 230.0 224.0958 100.0 242.0845 160.0 247.095 110.0 277.2146 490.0 295.2247 1900.0 296.2365 150.0 310.0682 140.0 785.9758 130.0 END IONS BEGIN IONS SCANS=512 PEPMASS=439.2683 CHARGE=-1 COLLISION_ENERGY=0.0 106.0393 160.0 135.0391 170.0 141.0895 110.0 151.0394 160.0 198.2175 120.0 209.1735 130.0 221.0837 130.0 237.2333 130.0 263.091 150.0 299.236 120.0 315.2652 130.0 316.2635 150.0 END IONS BEGIN IONS SCANS=513 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=514 PEPMASS=307.1902 CHARGE=-1 COLLISION_ENERGY=0.0 71.0482 130.0 97.0664 280.0 121.063 130.0 125.0961 400.0 131.0872 100.0 152.0827 150.0 171.1003 130.0 173.1363 180.0 181.1225 160.0 182.7766 130.0 183.1017 190.0 185.1172 390.0 191.1393 170.0 201.0873 130.0 206.0575 240.0 210.1197 130.0 211.1293 250.0 279.1825 100.0 289.165 200.0 310.1881 190.0 END IONS BEGIN IONS SCANS=515 PEPMASS=329.0654 CHARGE=-1 COLLISION_ENERGY=0.0 115.0511 240.0 121.0281 100.0 122.0085 130.0 131.0099 170.0 131.0453 110.0 133.0272 260.0 133.0619 100.0 151.0022 130.0 157.085 240.0 173.0224 140.0 176.0367 140.0 183.0493 220.0 199.0386 490.0 201.0268 180.0 203.0373 420.0 204.0331 150.0 205.5129 200.0 213.0188 150.0 215.0349 240.0 226.0291 300.0 227.0273 400.0 227.0575 150.0 229.7791 140.0 242.0178 480.0 243.0228 370.0 243.0582 160.0 271.0229 5500.0 272.0267 940.0 282.0285 110.0 287.0407 130.0 299.0167 1700.0 300.0199 310.0 301.0242 210.0 END IONS BEGIN IONS SCANS=516 PEPMASS=355.2472 CHARGE=-1 COLLISION_ENERGY=0.0 60.0189 180.0 72.9906 220.0 123.0451 110.0 126.9641 120.0 133.0488 220.0 172.1045 140.0 183.1332 240.0 326.0458 140.0 END IONS BEGIN IONS SCANS=517 PEPMASS=571.1804 CHARGE=-1 COLLISION_ENERGY=0.0 63.0234 170.0 151.0029 140.0 168.0518 120.0 227.0284 930.0 227.0911 110.0 229.0432 210.0 255.0267 1700.0 255.1046 150.0 256.0296 610.0 284.029 2700.0 285.0318 1700.0 285.7158 120.0 286.0382 460.0 309.1457 100.0 385.268 110.0 922.5172 140.0 END IONS BEGIN IONS SCANS=518 PEPMASS=243.1591 CHARGE=-1 COLLISION_ENERGY=0.0 128.2461 100.0 130.9664 210.0 181.1587 1900.0 182.1626 170.0 225.148 2400.0 226.1509 520.0 243.1614 170.0 END IONS BEGIN IONS SCANS=519 PEPMASS=309.2055 CHARGE=-1 COLLISION_ENERGY=0.0 85.029 280.0 86.9767 320.0 107.0862 190.0 153.0891 220.0 163.0708 140.0 193.0934 140.0 263.1039 120.0 283.0607 180.0 END IONS BEGIN IONS SCANS=520 PEPMASS=343.0818 CHARGE=-1 COLLISION_ENERGY=0.0 65.0024 170.0 94.0059 260.0 105.037 140.0 117.0313 140.0 132.0075 180.0 133.026 500.0 141.0354 250.0 146.0418 140.0 149.9944 150.0 154.0422 180.0 155.0468 160.0 159.039 230.0 164.9812 120.0 177.9936 110.0 185.0281 220.0 186.0291 1600.0 186.1553 110.0 187.0362 190.0 198.0323 360.0 213.0213 210.0 214.0199 240.0 239.7794 110.0 240.2214 120.0 241.0095 280.0 241.4997 100.0 242.0208 1900.0 242.0935 230.0 243.0253 270.0 254.0252 160.0 267.0222 110.0 268.0226 140.0 269.0033 480.0 270.0152 3500.0 271.0188 410.0 285.0524 190.0 287.0504 110.0 298.0103 1100.0 298.4857 130.0 299.0144 230.0 313.036 540.0 314.0308 340.0 END IONS BEGIN IONS SCANS=521 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=522 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=523 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=524 PEPMASS=861.4463 CHARGE=-1 COLLISION_ENERGY=0.0 91.0279 270.0 101.0218 180.0 119.0358 160.0 125.0976 420.0 135.0504 140.0 180.0444 120.0 187.0481 140.0 187.0972 1800.0 188.1006 110.0 197.0648 100.0 205.0208 100.0 241.0049 200.0 242.0795 130.0 265.1342 110.0 283.0593 120.0 288.0854 130.0 293.2102 320.0 323.0995 110.0 389.1315 160.0 405.1746 160.0 407.1613 120.0 415.146 250.0 421.1622 130.0 447.0805 150.0 493.1935 120.0 559.8485 120.0 567.2244 220.0 585.2358 1100.0 586.2436 310.0 655.3499 140.0 659.9912 120.0 663.3467 150.0 667.2989 110.0 682.3584 210.0 773.3567 200.0 802.4488 120.0 843.4431 110.0 861.4422 1700.0 862.4473 1200.0 862.584 110.0 863.5193 290.0 END IONS BEGIN IONS SCANS=525 PEPMASS=311.1876 CHARGE=-1 COLLISION_ENERGY=0.0 129.053 140.0 130.9611 220.0 153.0869 150.0 161.0221 330.0 233.1771 210.0 249.185 110.0 253.0475 140.0 266.0373 110.0 267.1977 1400.0 267.256 190.0 268.1976 440.0 270.1938 150.0 293.1701 580.0 294.175 350.0 311.2281 250.0 312.2327 160.0 313.2339 220.0 334.6604 150.0 END IONS BEGIN IONS SCANS=526 PEPMASS=582.3397 CHARGE=-1 COLLISION_ENERGY=0.0 78.9597 280.0 121.0314 160.0 135.0443 140.0 150.8639 180.0 155.1067 340.0 156.1119 110.0 163.1084 180.0 164.0783 270.0 168.0475 110.0 170.9997 110.0 171.0999 120.0 172.1084 110.0 185.1091 120.0 213.1405 140.0 224.0682 610.0 242.078 120.0 279.2362 220.0 280.2399 150.0 296.1423 150.0 297.2415 3500.0 297.3344 280.0 297.394 170.0 298.2428 1100.0 299.2559 160.0 313.1229 140.0 429.1851 110.0 583.1691 130.0 END IONS BEGIN IONS SCANS=527 PEPMASS=293.1752 CHARGE=-1 COLLISION_ENERGY=0.0 148.0526 830.0 148.1113 110.0 149.055 230.0 164.0815 130.0 175.0744 190.0 176.0792 120.0 177.0905 960.0 204.122 120.0 205.119 1800.0 206.1261 300.0 220.1457 940.0 221.154 1800.0 221.2179 170.0 221.9685 100.0 222.1521 160.0 END IONS BEGIN IONS SCANS=528 PEPMASS=311.222 CHARGE=-1 COLLISION_ENERGY=0.0 156.1054 210.0 378.5879 100.0 END IONS BEGIN IONS SCANS=529 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=530 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=531 PEPMASS=309.1831 CHARGE=-1 COLLISION_ENERGY=0.0 73.0276 210.0 97.0647 190.0 110.0307 110.0 113.0555 110.0 130.961 120.0 149.0906 110.0 151.0378 120.0 151.1076 200.0 162.0999 220.0 167.1464 110.0 179.0637 230.0 180.0756 230.0 183.0041 270.0 183.136 180.0 194.0952 100.0 285.3406 140.0 END IONS BEGIN IONS SCANS=532 PEPMASS=349.2135 CHARGE=-1 COLLISION_ENERGY=0.0 83.0492 280.0 96.9571 110.0 127.1154 120.0 179.2297 130.0 193.123 160.0 END IONS BEGIN IONS SCANS=533 PEPMASS=636.3146 CHARGE=-1 COLLISION_ENERGY=0.0 86.5912 130.0 131.0703 130.0 141.0102 200.0 162.0235 220.0 196.0338 130.0 262.0829 150.0 277.2156 1100.0 278.2169 210.0 405.17 110.0 462.0982 140.0 474.2555 2100.0 474.4273 110.0 475.2629 220.0 476.3316 110.0 516.2718 200.0 527.1602 150.0 533.652 130.0 568.1712 130.0 618.2842 130.0 636.1781 140.0 636.313 1200.0 636.3909 360.0 636.9127 110.0 637.3154 770.0 637.5084 130.0 637.679 230.0 638.1104 120.0 638.3116 420.0 638.4499 140.0 639.3361 270.0 END IONS BEGIN IONS SCANS=534 PEPMASS=636.3161 CHARGE=-1 COLLISION_ENERGY=0.0 119.0422 150.0 135.0413 140.0 149.0461 100.0 155.1108 120.0 165.0339 130.0 248.0767 140.0 277.2176 670.0 278.2215 100.0 363.1394 160.0 441.2684 150.0 456.1441 120.0 474.2572 1700.0 474.3911 110.0 475.2543 230.0 476.2735 210.0 486.2692 120.0 558.2623 360.0 582.4177 100.0 600.2801 230.0 618.3742 100.0 636.1918 200.0 636.3114 1800.0 636.4133 320.0 636.4794 160.0 637.3161 530.0 637.4074 330.0 638.3037 260.0 638.3651 130.0 737.0348 120.0 830.4135 120.0 END IONS BEGIN IONS SCANS=535 PEPMASS=675.3597 CHARGE=-1 COLLISION_ENERGY=0.0 71.0171 140.0 83.0149 190.0 89.0266 560.0 90.0288 360.0 97.0306 450.0 101.0229 1100.0 103.0385 180.0 113.0247 300.0 115.0485 100.0 119.0361 170.0 133.056 150.0 141.0143 240.0 161.0411 210.0 162.0262 130.0 175.0838 140.0 180.0543 140.0 185.0484 130.0 277.2186 1600.0 278.2079 180.0 279.2164 150.0 293.1324 140.0 397.1382 180.0 416.146 120.0 END IONS BEGIN IONS SCANS=536 PEPMASS=711.3361 CHARGE=-1 COLLISION_ENERGY=0.0 83.0513 170.0 89.0228 460.0 125.0235 140.0 130.0637 100.0 134.034 150.0 187.0889 140.0 202.9143 190.0 223.1667 180.0 229.0415 170.0 235.0799 220.0 277.0965 190.0 277.2167 240.0 295.0607 130.0 326.1267 100.0 331.1711 110.0 543.3307 210.0 713.3923 100.0 END IONS BEGIN IONS SCANS=537 PEPMASS=721.3649 CHARGE=-1 COLLISION_ENERGY=0.0 60.0195 130.0 71.0124 270.0 73.0269 110.0 83.0215 160.0 87.0093 330.0 89.0248 2100.0 89.0722 110.0 91.0479 270.0 97.0261 280.0 99.0082 110.0 101.0237 1800.0 111.0095 230.0 113.022 460.0 113.0269 290.0 116.9292 110.0 119.0328 1000.0 121.0345 200.0 125.0224 440.0 126.0259 160.0 131.0283 160.0 135.0427 150.0 136.0489 240.0 143.0292 120.0 143.0335 340.0 150.0282 150.0 155.1098 120.0 161.0438 290.0 167.5122 200.0 169.0478 240.0 185.0446 150.0 199.076 140.0 221.0615 270.0 235.0774 500.0 246.9177 240.0 253.0976 150.0 254.0983 150.0 263.0692 130.0 277.2141 4900.0 277.2878 190.0 277.6696 120.0 278.2158 250.0 278.269 120.0 278.5703 150.0 297.2429 250.0 397.139 1100.0 398.1258 210.0 398.1374 160.0 415.1516 280.0 415.1623 210.0 416.1588 100.0 439.2056 130.0 545.2011 140.0 666.0098 110.0 722.1007 120.0 END IONS BEGIN IONS SCANS=538 PEPMASS=313.0717 CHARGE=-1 COLLISION_ENERGY=0.0 63.0226 120.0 75.0059 100.0 93.045 150.0 94.0079 120.0 107.0139 540.0 117.0333 500.0 118.0374 240.0 141.0382 100.0 151.0012 150.0 155.0553 150.0 156.0489 190.0 159.0457 420.0 167.0478 140.0 182.0325 160.0 183.0435 770.0 183.0864 130.0 184.0478 300.0 184.0893 130.0 185.0265 120.0 211.0375 910.0 211.7231 150.0 213.0157 130.0 227.0405 210.0 239.0274 110.0 255.03 5800.0 256.0347 320.0 256.1054 100.0 257.0347 210.0 283.0253 1900.0 284.0468 190.0 END IONS BEGIN IONS SCANS=539 PEPMASS=562.3139 CHARGE=-1 COLLISION_ENERGY=0.0 123.0477 170.0 152.9905 140.0 155.1041 260.0 168.0331 160.0 201.1137 120.0 224.066 400.0 233.2298 160.0 235.2295 100.0 242.0699 120.0 260.0396 270.0 277.2172 2100.0 277.3525 150.0 278.2195 310.0 280.2302 140.0 END IONS BEGIN IONS SCANS=540 PEPMASS=391.2242 CHARGE=-1 COLLISION_ENERGY=0.0 73.0294 260.0 106.046 150.0 129.0924 130.0 134.0346 140.0 161.0176 150.0 185.5959 110.0 219.1696 280.0 END IONS BEGIN IONS SCANS=541 PEPMASS=359.2787 CHARGE=-1 COLLISION_ENERGY=0.0 72.9922 210.0 113.0891 200.0 141.1208 110.0 161.0196 300.0 200.0701 120.0 END IONS BEGIN IONS SCANS=542 PEPMASS=638.3292 CHARGE=-1 COLLISION_ENERGY=0.0 71.0154 170.0 140.0111 120.0 162.0241 170.0 171.0037 110.0 196.0362 710.0 197.0388 240.0 214.0451 200.0 225.1155 130.0 268.0587 570.0 279.2305 4100.0 279.3437 180.0 280.2303 910.0 280.3217 120.0 281.2353 220.0 460.3437 160.0 476.27 540.0 477.2705 150.0 488.2681 180.0 END IONS BEGIN IONS SCANS=543 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=544 PEPMASS=677.3731 CHARGE=-1 COLLISION_ENERGY=0.0 89.0247 730.0 89.0519 130.0 90.0292 180.0 95.0486 210.0 97.0247 220.0 101.0233 290.0 113.0273 150.0 119.0377 230.0 125.0231 160.0 135.0463 100.0 141.0157 140.0 142.1272 130.0 142.382 110.0 161.0451 170.0 187.0985 130.0 190.9255 170.0 201.1138 160.0 205.0086 260.0 227.0439 110.0 265.0529 160.0 279.227 2000.0 279.8978 100.0 280.2349 210.0 281.2306 150.0 286.9283 110.0 339.0902 110.0 344.0572 120.0 358.0797 110.0 397.1348 180.0 483.2265 160.0 643.2669 130.0 END IONS BEGIN IONS SCANS=545 PEPMASS=713.3521 CHARGE=-1 COLLISION_ENERGY=0.0 61.9939 150.0 89.0238 110.0 125.0199 280.0 359.0717 100.0 374.0132 140.0 374.2842 130.0 397.1306 310.0 398.1309 270.0 415.1333 210.0 421.2907 100.0 437.372 100.0 467.1708 160.0 517.2483 110.0 519.0772 110.0 533.4747 110.0 552.2645 170.0 569.1577 110.0 574.2955 170.0 639.3356 100.0 713.352 740.0 713.6293 410.0 714.3346 380.0 714.4061 150.0 714.5467 580.0 714.6381 190.0 715.3474 450.0 715.5007 300.0 716.3479 120.0 717.1433 110.0 717.3333 120.0 717.5724 100.0 END IONS BEGIN IONS SCANS=546 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=547 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=548 PEPMASS=383.2786 CHARGE=-1 COLLISION_ENERGY=0.0 61.0173 230.0 113.2079 110.0 126.0957 140.0 210.1105 140.0 END IONS BEGIN IONS SCANS=549 PEPMASS=564.3302 CHARGE=-1 COLLISION_ENERGY=0.0 78.9589 530.0 213.1029 140.0 224.0663 310.0 279.2314 4400.0 280.2303 580.0 280.2695 210.0 281.242 200.0 504.3128 170.0 END IONS BEGIN IONS SCANS=550 PEPMASS=319.2279 CHARGE=-1 COLLISION_ENERGY=0.0 96.9576 150.0 99.0046 190.0 235.1593 120.0 319.2257 5900.0 320.2265 1500.0 320.3701 110.0 322.2132 110.0 END IONS BEGIN IONS SCANS=551 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=552 PEPMASS=339.2532 CHARGE=-1 COLLISION_ENERGY=0.0 61.0223 160.0 163.0603 120.0 275.4777 110.0 END IONS BEGIN IONS SCANS=553 PEPMASS=559.311 CHARGE=-1 COLLISION_ENERGY=0.0 73.0317 170.0 78.9539 100.0 79.0514 270.0 131.0363 210.0 140.0604 120.0 253.0865 160.0 277.215 1100.0 278.2208 590.0 358.1174 230.0 END IONS BEGIN IONS SCANS=554 PEPMASS=540.329 CHARGE=-1 COLLISION_ENERGY=0.0 96.9592 130.0 163.0628 280.0 242.0767 150.0 255.0931 190.0 255.2304 8100.0 255.5608 160.0 256.235 1700.0 256.6407 110.0 273.1445 270.0 299.1675 130.0 317.0766 110.0 407.2357 100.0 435.2544 240.0 480.3062 2500.0 480.4565 180.0 481.3115 1200.0 481.505 100.0 481.758 140.0 482.3109 370.0 END IONS BEGIN IONS SCANS=555 PEPMASS=293.211 CHARGE=-1 COLLISION_ENERGY=0.0 71.0139 240.0 96.9569 210.0 221.1546 190.0 END IONS BEGIN IONS SCANS=556 PEPMASS=653.3738 CHARGE=-1 COLLISION_ENERGY=0.0 73.0276 200.0 89.0252 500.0 120.0319 130.0 125.0344 120.0 135.0499 110.0 143.0339 200.0 162.0473 200.0 162.2557 170.0 171.0973 150.0 179.0561 290.0 237.4615 160.0 255.2292 400.0 339.2567 290.0 361.2694 180.0 375.1577 120.0 377.2333 110.0 397.1355 1400.0 398.1459 150.0 415.1467 320.0 478.2913 110.0 581.2316 160.0 592.2757 110.0 594.4143 120.0 618.3899 210.0 653.3833 130.0 654.3862 150.0 655.3042 180.0 655.4457 440.0 656.3578 190.0 END IONS BEGIN IONS SCANS=557 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=558 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=559 PEPMASS=699.3792 CHARGE=-1 COLLISION_ENERGY=0.0 71.014 340.0 71.0307 100.0 85.0303 170.0 89.0255 1200.0 89.0772 170.0 90.0326 120.0 101.0221 480.0 111.013 270.0 113.0213 270.0 116.036 110.0 119.034 240.0 125.0254 320.0 134.2917 150.0 143.0373 120.0 161.0405 150.0 179.0411 140.0 185.0362 130.0 197.0412 120.0 207.0311 210.0 218.0775 100.0 255.2323 1700.0 256.2335 200.0 257.2501 110.0 305.0918 140.0 379.1274 120.0 397.1384 270.0 398.1242 340.0 404.1625 120.0 415.1506 130.0 900.3993 110.0 END IONS BEGIN IONS SCANS=560 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=561 PEPMASS=407.2401 CHARGE=-1 COLLISION_ENERGY=0.0 71.0494 200.0 108.9894 110.0 123.1174 110.0 123.1249 160.0 127.0051 120.0 152.993 230.0 168.1095 100.0 173.0889 120.0 249.098 100.0 249.1752 160.0 250.1065 160.0 279.2398 150.0 289.1783 100.0 293.2189 100.0 339.2537 3800.0 339.3339 100.0 339.3625 160.0 339.4214 110.0 340.2553 1300.0 340.8042 120.0 341.2678 110.0 392.2468 130.0 409.2979 170.0 410.2485 210.0 411.2079 170.0 583.2523 200.0 664.75 100.0 742.8421 110.0 864.1617 110.0 END IONS BEGIN IONS SCANS=562 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=563 PEPMASS=530.3004 CHARGE=-1 COLLISION_ENERGY=0.0 78.9558 260.0 79.0689 100.0 117.0489 150.0 127.0369 160.0 151.075 150.0 168.0431 470.0 224.0653 540.0 224.0713 170.0 225.0731 350.0 226.0645 130.0 242.0776 130.0 242.0855 160.0 255.2313 9900.0 255.3135 220.0 255.3762 320.0 256.2345 1900.0 257.2361 110.0 257.2433 140.0 258.234 130.0 426.069 150.0 439.9537 110.0 480.0254 140.0 480.306 3700.0 480.5028 190.0 481.3117 1400.0 481.439 120.0 482.3173 360.0 482.3926 120.0 530.9711 110.0 531.9618 130.0 532.2543 290.0 574.6517 110.0 679.3774 110.0 END IONS BEGIN IONS SCANS=564 PEPMASS=540.3286 CHARGE=-1 COLLISION_ENERGY=0.0 78.9592 940.0 122.986 150.0 152.9895 410.0 168.0329 230.0 224.0658 700.0 242.0764 210.0 252.7461 140.0 255.2312 8600.0 255.8634 110.0 256.2379 2000.0 257.2327 330.0 257.3312 160.0 END IONS BEGIN IONS SCANS=565 PEPMASS=608.3166 CHARGE=-1 COLLISION_ENERGY=0.0 112.9856 5700.0 113.0397 280.0 113.0827 200.0 113.9901 340.0 114.9895 110.0 116.9302 330.0 127.0369 110.0 136.0531 110.0 142.5598 110.0 224.0649 110.0 225.0774 120.0 301.1161 220.0 335.311 150.0 355.1836 120.0 372.2919 110.0 512.4942 140.0 608.2796 110.0 608.336 120.0 610.2721 180.0 END IONS BEGIN IONS SCANS=566 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=567 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=568 PEPMASS=452.2767 CHARGE=-1 COLLISION_ENERGY=0.0 78.9575 1100.0 78.989 120.0 87.006 120.0 108.9942 150.0 140.0102 390.0 174.2945 110.0 196.0386 730.0 196.0445 230.0 214.0537 130.0 255.1663 150.0 255.2306 7400.0 255.3295 160.0 255.3776 120.0 256.2339 1700.0 256.2967 200.0 257.2336 200.0 285.1098 260.0 328.2188 180.0 452.2784 1100.0 452.3817 130.0 453.1861 120.0 453.2773 470.0 453.36 110.0 454.2795 170.0 695.409 200.0 END IONS BEGIN IONS SCANS=569 PEPMASS=291.195 CHARGE=-1 COLLISION_ENERGY=0.0 71.0523 320.0 97.0648 210.0 113.0937 120.0 114.1004 190.0 114.9857 100.0 137.0949 200.0 141.0888 650.0 183.1462 110.0 185.1186 180.0 196.1574 120.0 213.1506 120.0 221.1515 420.0 221.1964 260.0 222.1563 130.0 223.1721 130.0 236.1033 330.0 275.1981 250.0 291.1933 530.0 293.2053 530.0 294.1933 180.0 END IONS BEGIN IONS SCANS=570 PEPMASS=337.237 CHARGE=-1 COLLISION_ENERGY=0.0 60.0145 120.0 65.998 260.0 183.0061 130.0 END IONS BEGIN IONS SCANS=571 PEPMASS=293.2091 CHARGE=-1 COLLISION_ENERGY=0.0 69.0351 110.0 79.959 270.0 96.9581 230.0 205.116 230.0 221.1557 170.0 END IONS BEGIN IONS SCANS=572 PEPMASS=341.2684 CHARGE=-1 COLLISION_ENERGY=0.0 60.0172 250.0 61.0195 130.0 183.1413 170.0 263.2323 170.0 282.2589 190.0 298.2356 130.0 341.2703 520.0 342.274 220.0 343.2704 440.0 800.6624 130.0 END IONS BEGIN IONS SCANS=573 PEPMASS=337.2368 CHARGE=-1 COLLISION_ENERGY=0.0 71.1511 130.0 139.1004 120.0 157.0568 120.0 275.2381 110.0 276.2284 140.0 629.0566 130.0 END IONS BEGIN IONS SCANS=574 PEPMASS=411.2734 CHARGE=-1 COLLISION_ENERGY=0.0 183.1481 130.0 576.1959 140.0 END IONS BEGIN IONS SCANS=575 PEPMASS=566.3443 CHARGE=-1 COLLISION_ENERGY=0.0 78.9575 200.0 93.7925 120.0 136.0512 140.0 146.9889 130.0 173.0421 270.0 194.0515 170.0 209.1532 230.0 224.0648 390.0 281.2454 4700.0 282.2518 830.0 282.2988 180.0 284.2612 100.0 321.2416 100.0 506.3248 240.0 END IONS BEGIN IONS SCANS=576 PEPMASS=295.2267 CHARGE=-1 COLLISION_ENERGY=0.0 182.1251 200.0 183.1396 1300.0 184.1403 240.0 195.1357 440.0 195.1821 100.0 199.2963 140.0 277.2165 610.0 278.2269 120.0 295.2248 680.0 295.3345 140.0 296.2278 510.0 297.128 130.0 END IONS BEGIN IONS SCANS=577 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=578 PEPMASS=341.2681 CHARGE=-1 COLLISION_ENERGY=0.0 142.1307 270.0 155.1361 110.0 281.272 120.0 341.2735 440.0 343.2708 370.0 412.5286 130.0 END IONS BEGIN IONS SCANS=579 PEPMASS=409.2563 CHARGE=-1 COLLISION_ENERGY=0.0 60.0174 380.0 108.9922 130.0 153.0903 120.0 180.1205 160.0 581.164 140.0 END IONS BEGIN IONS SCANS=580 PEPMASS=705.5258 CHARGE=-1 COLLISION_ENERGY=0.0 71.0492 190.0 72.9906 140.0 83.0496 270.0 99.0256 190.0 111.084 120.0 119.0342 210.0 125.0542 180.0 133.0266 120.0 135.0437 130.0 145.0758 100.0 152.9954 100.0 155.15 130.0 157.0086 220.0 177.0811 250.0 179.1141 100.0 219.0931 120.0 228.198 110.0 234.0708 150.0 236.9543 110.0 261.255 100.0 269.0711 150.0 281.2446 160.0 298.2197 170.0 301.2113 190.0 303.2428 160.0 323.2561 180.0 323.2698 130.0 341.2681 5300.0 341.355 180.0 341.3912 140.0 341.4044 130.0 342.2631 400.0 342.2742 810.0 342.3634 110.0 342.6611 110.0 343.2653 250.0 361.2346 170.0 361.8871 120.0 363.2476 370.0 364.249 140.0 364.2584 220.0 365.0439 120.0 381.2196 190.0 423.2663 160.0 424.2668 200.0 490.0748 120.0 516.471 120.0 662.4349 140.0 689.3825 110.0 705.5241 2800.0 705.6496 170.0 705.7187 150.0 705.7761 120.0 705.9085 100.0 706.5289 2000.0 707.4037 820.0 707.534 620.0 707.6831 110.0 708.2933 100.0 708.4051 500.0 708.5217 240.0 709.623 110.0 END IONS BEGIN IONS SCANS=581 PEPMASS=371.2781 CHARGE=-1 COLLISION_ENERGY=0.0 60.0186 120.0 183.1317 220.0 256.2299 100.0 END IONS BEGIN IONS SCANS=582 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=583 PEPMASS=879.4932 CHARGE=-1 COLLISION_ENERGY=0.0 93.0346 180.0 125.0895 120.0 139.9941 220.0 299.1903 120.0 375.1859 110.0 479.3113 200.0 482.3615 160.0 656.3807 120.0 720.4432 170.0 751.4743 120.0 879.4944 3700.0 879.6392 340.0 879.8135 190.0 880.2506 100.0 880.5056 1400.0 880.6633 300.0 880.7646 200.0 881.495 990.0 881.6201 340.0 881.7712 120.0 881.9548 130.0 882.5123 240.0 883.2071 170.0 883.3415 120.0 883.4927 190.0 END IONS BEGIN IONS SCANS=584 PEPMASS=339.2532 CHARGE=-1 COLLISION_ENERGY=0.0 60.0173 280.0 83.0482 220.0 123.0777 130.0 162.0097 120.0 235.2132 190.0 END IONS BEGIN IONS SCANS=585 PEPMASS=367.2834 CHARGE=-1 COLLISION_ENERGY=0.0 97.0648 220.0 151.1127 100.0 166.0787 170.0 195.1329 140.0 197.1453 150.0 233.2153 210.0 307.2579 230.0 349.2716 120.0 367.2828 850.0 369.2796 110.0 END IONS BEGIN IONS SCANS=586 PEPMASS=809.4507 CHARGE=-1 COLLISION_ENERGY=0.0 71.012 210.0 81.0359 180.0 83.052 200.0 89.0231 400.0 100.9336 110.0 101.0259 290.0 111.0825 1000.0 112.0835 200.0 127.3069 140.0 173.0792 920.0 174.0838 130.0 175.05 160.0 185.0388 130.0 235.0769 100.0 255.2314 430.0 397.1283 480.0 398.1241 240.0 429.0833 130.0 452.3638 120.0 501.0878 170.0 553.1933 110.0 555.2033 190.0 571.2229 380.0 715.3825 130.0 809.4539 1200.0 809.9453 110.0 810.4444 680.0 810.6835 140.0 811.2614 110.0 811.454 420.0 END IONS BEGIN IONS SCANS=587 PEPMASS=297.2419 CHARGE=-1 COLLISION_ENERGY=0.0 83.0154 180.0 127.0737 160.0 199.1269 260.0 279.2336 740.0 297.2416 1600.0 297.3141 200.0 298.2534 280.0 299.2396 280.0 END IONS BEGIN IONS SCANS=588 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=589 PEPMASS=407.2406 CHARGE=-1 COLLISION_ENERGY=0.0 75.0076 130.0 108.9906 250.0 114.051 280.0 181.0879 130.0 281.2761 110.0 295.2691 110.0 307.0861 110.0 339.2518 600.0 340.2516 300.0 361.2357 210.0 408.2857 160.0 409.2926 190.0 410.3598 680.0 END IONS BEGIN IONS SCANS=590 PEPMASS=355.2853 CHARGE=-1 COLLISION_ENERGY=0.0 85.0712 150.0 161.0224 130.0 264.0344 160.0 END IONS BEGIN IONS SCANS=591 PEPMASS=297.2432 CHARGE=-1 COLLISION_ENERGY=0.0 87.0092 110.0 127.1142 210.0 153.1311 160.0 171.1037 480.0 172.1018 120.0 185.1162 100.0 237.2332 140.0 238.2202 140.0 255.2383 170.0 279.2332 1300.0 279.3175 110.0 279.3902 110.0 280.238 230.0 297.244 3900.0 297.4437 120.0 298.245 1300.0 298.321 170.0 298.4006 100.0 299.2535 230.0 299.3069 110.0 854.4182 130.0 END IONS BEGIN IONS SCANS=592 PEPMASS=377.2454 CHARGE=-1 COLLISION_ENERGY=0.0 96.9555 100.0 341.8106 280.0 END IONS BEGIN IONS SCANS=593 PEPMASS=823.4676 CHARGE=-1 COLLISION_ENERGY=0.0 71.013 220.0 87.008 310.0 89.0252 310.0 101.023 240.0 110.5128 130.0 113.0285 130.0 119.0345 200.0 125.0224 280.0 125.097 1200.0 126.1008 140.0 139.0394 110.0 143.0316 280.0 167.0355 110.0 169.1042 130.0 187.0963 2100.0 187.1851 100.0 188.1008 240.0 219.3306 110.0 221.0614 180.0 255.231 1200.0 256.2401 130.0 397.1298 830.0 398.1247 130.0 416.1314 120.0 567.2431 320.0 585.2423 520.0 586.2324 130.0 806.4511 190.0 823.4677 2500.0 824.2667 110.0 824.4759 1000.0 825.4965 390.0 826.4871 150.0 END IONS BEGIN IONS SCANS=594 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=595 PEPMASS=891.4572 CHARGE=-1 COLLISION_ENERGY=0.0 126.9975 150.0 136.2739 170.0 187.1058 150.0 209.076 1300.0 210.0784 210.0 341.3047 100.0 343.0511 120.0 415.1468 150.0 429.2759 120.0 589.2113 850.0 590.2212 150.0 607.2247 290.0 687.0869 130.0 715.3241 140.0 784.4872 130.0 823.4809 150.0 824.4605 180.0 830.949 190.0 831.3832 140.0 845.4383 1100.0 846.4676 870.0 847.4352 190.0 848.4345 150.0 855.5828 170.0 891.4958 560.0 891.7053 140.0 892.5851 410.0 893.4975 500.0 893.6752 180.0 894.4739 310.0 894.593 260.0 894.6825 140.0 895.5088 290.0 END IONS nf_output/clustering/tall_raw_data.tsv0000644000000000000000000004657114720040331017321 0ustar rootrootrow ID filename area raw_data row m/z row retention time 1 DG20_Neg.mzML 140715.52 0 158.97742396425733 1.1244667 2 DG20_Neg.mzML 117620.58 0 226.96466683542 1.1651334 5 DG20_Neg.mzML 213599.11 0 316.94732141582017 1.28245 10 DG20_Neg.mzML 341875.97 0 248.959740877206 1.3216166 11 DG20_Neg.mzML 148178.62 0 264.933722399828 1.3216166 12 DG20_Neg.mzML 162724.89 0 332.9211783378918 1.3216166 17 DG20_Neg.mzML 1667246.9 0 341.11241275384225 1.4714 18 DG20_Neg.mzML 426880.94 0 239.0779154340264 1.5450166 20 DG20_Neg.mzML 2590692.5 0 387.1145657295795 1.5450166 21 DG20_Neg.mzML 2606268.2 0 341.10883938609106 1.5805833 31 DG20_Neg.mzML 2300345.8 0 290.0876904956296 1.6541 38 DG20_Neg.mzML 988103.6 0 278.1248048560341 1.69005 45 DG20_Neg.mzML 993806.7 0 620.2436457347208 1.69005 56 DG20_Neg.mzML 654721.9 0 133.01497787782594 1.79885 58 DG20_Neg.mzML 1139768.6 0 195.05067298472588 1.79885 63 DG20_Neg.mzML 3349961.0 0 290.0881881556115 1.83445 66 DG20_Neg.mzML 4959703.0 0 377.0869516955726 1.83445 69 DG20_Neg.mzML 675732.9 0 215.0335647329157 1.87035 80 DG20_Neg.mzML 546287.3 0 128.03605154539213 2.0545 84 DG20_Neg.mzML 554396.8 0 335.05745960769593 2.0545 90 DG20_Neg.mzML 5665166.0 0 290.08904844691995 2.0909 97 DG20_Neg.mzML 1595702.9 0 191.0202156189583 2.12725 100 DG20_Neg.mzML 957390.5 0 115.00472690108568 2.2356 107 DG20_Neg.mzML 1798640.9 0 197.04597935754427 2.2714834 109 DG20_Neg.mzML 313711.25 0 377.08987908247445 2.2714834 111 DG20_Neg.mzML 1272587.4 0 395.1008343692607 2.2714834 114 DG20_Neg.mzML 274829.94 0 415.1628733958636 2.3438 116 DG20_Neg.mzML 263485.56 0 297.0717097155032 2.4959667 121 DG20_Neg.mzML 271106.9 0 293.12537980761186 2.61065 123 DG20_Neg.mzML 355225.1 0 327.0748688364388 2.6857166 125 DG20_Neg.mzML 1376519.2 0 421.1660985457984 2.72405 127 DG20_Neg.mzML 2663376.5 0 421.16579236330944 2.8748834 129 DG20_Neg.mzML 198907.02 0 472.2039634800871 2.8748834 130 DG20_Neg.mzML 418099.88 0 327.0750898879689 2.9136 131 DG20_Neg.mzML 218852.69 0 448.1858336893229 2.9136 132 DG20_Neg.mzML 337375.1 0 297.0629446369414 2.9525166 136 DG20_Neg.mzML 217898.03 0 195.810854563078 3.2228 138 DG20_Neg.mzML 122027.63 0 421.166123477986 3.2228 141 DG20_Neg.mzML 464855.25 0 341.0898091964303 3.2606168 145 DG20_Neg.mzML 407860.12 0 311.0768175042241 3.8865166 146 DG20_Neg.mzML 382887.78 0 297.05914686254255 3.92325 147 DG20_Neg.mzML 156398.27 0 177.01798946017507 3.9600167 149 DG20_Neg.mzML 124777.8 0 309.06088004669886 4.193383 150 DG20_Neg.mzML 299117.75 0 377.0851038994305 4.193383 151 DG20_Neg.mzML 883074.75 0 179.03319308358508 4.2340665 155 DG20_Neg.mzML 220028.66 0 557.0898619575905 4.4232 156 DG20_Neg.mzML 200316.31 0 695.1422339056473 4.4232 157 DG20_Neg.mzML 2218031.2 0 267.04842535409404 4.495633 161 DG20_Neg.mzML 303586.88 0 377.0857030792741 4.495633 162 DG20_Neg.mzML 245061.34 0 557.0890302490584 4.495633 163 DG20_Neg.mzML 138368.64 0 706.1728980247332 4.495633 166 DG20_Neg.mzML 594422.06 0 311.07478418760684 4.5318165 168 DG20_Neg.mzML 110116.41 0 325.08953199020993 4.723583 169 DG20_Neg.mzML 279956.56 0 695.1438319390197 4.7647166 170 DG20_Neg.mzML 111361.58 0 325.0911218880755 4.8898168 171 DG20_Neg.mzML 654139.5 0 309.0604518253834 4.9304667 172 DG20_Neg.mzML 428065.22 0 341.08664403060817 4.968917 173 DG20_Neg.mzML 123460.68 0 706.1745298075479 5.086817 174 DG20_Neg.mzML 119790.04 0 473.2001585195978 5.1251 175 DG20_Neg.mzML 133945.52 0 479.0812510098003 5.7544 176 DG20_Neg.mzML 111678.57 0 281.06503165887983 6.2651334 177 DG20_Neg.mzML 128302.22 0 695.1430747330878 6.348117 178 DG20_Neg.mzML 243707.02 0 479.0810477651484 6.389283 180 DG20_Neg.mzML 104742.49 0 347.07570202806727 6.4298835 181 DG20_Neg.mzML 124915.76 0 281.0647952645962 6.47195 182 DG20_Neg.mzML 129695.4 0 295.0805348089939 6.47195 183 DG20_Neg.mzML 125539.78 0 557.1729043980079 6.47195 185 DG20_Neg.mzML 144662.61 0 555.1580873055391 6.7967668 186 DG20_Neg.mzML 135491.95 0 565.1890127961075 6.8374667 187 DG20_Neg.mzML 226709.27 0 281.064914050177 6.9226 188 DG20_Neg.mzML 108145.04 0 163.0385072635975 7.1278167 189 DG20_Neg.mzML 134475.03 0 251.0544226980532 7.3404665 190 DG20_Neg.mzML 133320.81 0 163.03869467011037 7.79195 191 DG20_Neg.mzML 1513151.8 0 449.2002178012618 7.79195 192 DG20_Neg.mzML 187130.73 0 471.1823808370236 7.79195 197 DG20_Neg.mzML 110685.63 0 415.1952911578385 8.156917 198 DG20_Neg.mzML 107072.89 0 706.1742537936989 8.196317 199 DG20_Neg.mzML 162941.0 0 309.1537664773321 8.3507 200 DG20_Neg.mzML 152829.5 0 299.12520944012323 8.388317 201 DG20_Neg.mzML 222786.22 0 471.1833636956269 8.508966 202 DG20_Neg.mzML 179425.25 0 921.388597773544 8.508966 205 DG20_Neg.mzML 3256040.2 0 449.2004834657176 8.666667 210 DG20_Neg.mzML 152836.62 0 415.1955351191341 8.786117 211 DG20_Neg.mzML 210751.94 0 405.1669223006832 8.82575 212 DG20_Neg.mzML 170741.58 0 627.1325488751129 8.86285 214 DG20_Neg.mzML 138432.62 0 569.0938305633088 8.977067 216 DG20_Neg.mzML 157900.28 0 295.08063931470014 9.056566 217 DG20_Neg.mzML 366222.5 0 571.1070892823312 9.094167 218 DG20_Neg.mzML 615648.7 0 539.1171386936575 9.210366 220 DG20_Neg.mzML 117494.36 0 569.0938125546498 9.251117 221 DG20_Neg.mzML 196074.12 0 293.06552501084434 9.450633 222 DG20_Neg.mzML 105820.96 0 339.0501375618128 9.5333 224 DG20_Neg.mzML 630777.1 0 537.102180461184 9.617434 225 DG20_Neg.mzML 130570.71 0 609.1437657066845 9.849 228 DG20_Neg.mzML 232052.22 0 323.0759053901419 10.097484 229 DG20_Neg.mzML 161076.11 0 305.1589410259573 10.343933 230 DG20_Neg.mzML 104193.21 0 597.1213638716757 10.4249 231 DG20_Neg.mzML 247239.03 0 405.1679830376192 10.544084 232 DG20_Neg.mzML 152248.8 0 415.1953834391244 10.544084 233 DG20_Neg.mzML 157752.67 0 323.0758159184285 10.703934 234 DG20_Neg.mzML 102861.75 0 275.14838687698455 10.9112 236 DG20_Neg.mzML 353862.34 0 571.1065608450257 10.989567 237 DG20_Neg.mzML 109673.28 0 419.09738116512455 11.028816 239 DG20_Neg.mzML 374155.2 0 597.1224484178845 11.223166 241 DG20_Neg.mzML 284326.5 0 539.1176443870141 11.378716 244 DG20_Neg.mzML 156852.34 0 561.0573672016741 11.497633 245 DG20_Neg.mzML 350028.16 0 569.0942092535003 11.497633 246 DG20_Neg.mzML 1073376.5 0 571.1079423135689 11.497633 247 DG20_Neg.mzML 107374.35 0 555.1151426328605 11.53605 248 DG20_Neg.mzML 117521.52 0 593.0919136899239 11.53605 249 DG20_Neg.mzML 174146.31 0 275.1488781843924 11.615933 253 DG20_Neg.mzML 166034.58 0 561.0572555713205 12.01255 254 DG20_Neg.mzML 259937.77 0 231.12288541067463 12.093217 255 DG20_Neg.mzML 188156.02 0 391.10274433323576 12.093217 256 DG20_Neg.mzML 5536007.5 0 463.0863294609258 12.176367 258 DG20_Neg.mzML 144224.77 0 391.102637292547 12.4956665 259 DG20_Neg.mzML 633686.3 0 231.12266503043745 12.6928 260 DG20_Neg.mzML 229403.08 0 521.1276637723688 12.773183 261 DG20_Neg.mzML 119861.625 0 593.1489917422997 13.093217 262 DG20_Neg.mzML 270252.6 0 539.1178405328825 13.132317 263 DG20_Neg.mzML 149823.52 0 723.1800199917294 13.171884 264 DG20_Neg.mzML 183841.08 0 733.1948381005349 13.363067 265 DG20_Neg.mzML 480301.72 0 287.14883560985754 13.40255 266 DG20_Neg.mzML 707975.6 0 763.2058908863108 13.481067 267 DG20_Neg.mzML 348568.47 0 764.2096033703159 13.602667 268 DG20_Neg.mzML 256990.48 0 799.183137585933 13.602667 270 DG20_Neg.mzML 861201.94 0 763.2082664454907 13.644533 272 DG20_Neg.mzML 123341.33 0 187.09622619304577 13.840983 273 DG20_Neg.mzML 177660.28 0 375.0711611771981 13.967867 275 DG20_Neg.mzML 763346.3 0 527.1180268128417 14.00735 276 DG20_Neg.mzML 323590.78 0 521.1279941165882 14.081583 277 DG20_Neg.mzML 349458.2 0 361.0916029274837 14.11955 278 DG20_Neg.mzML 337318.06 0 723.1809636462893 14.271967 279 DG20_Neg.mzML 292068.38 0 585.1232284115271 14.312 280 DG20_Neg.mzML 244937.42 0 541.133646196646 14.640734 281 DG20_Neg.mzML 100552.99 0 607.1060284874545 14.640734 282 DG20_Neg.mzML 259029.97 0 585.1240252010784 14.75915 283 DG20_Neg.mzML 130174.39 0 193.0493508572397 14.797733 285 DG20_Neg.mzML 532762.94 0 445.11333167131 14.914866 286 DG20_Neg.mzML 480521.53 0 593.1500158603428 14.953016 288 DG20_Neg.mzML 1392714.9 0 447.092915147067 14.992184 290 DG20_Neg.mzML 547043.3 0 445.1131393986832 15.1512 292 DG20_Neg.mzML 141837.36 0 381.11872583023154 15.309617 293 DG20_Neg.mzML 203963.88 0 417.0953783697117 15.353983 294 DG20_Neg.mzML 283123.5 0 193.0492998288129 15.398167 295 DG20_Neg.mzML 711397.44 0 983.2813728620242 15.438316 296 DG20_Neg.mzML 126307.32 0 293.0660931208768 15.55815 297 DG20_Neg.mzML 130559.01 0 497.10919171895534 15.60215 298 DG20_Neg.mzML 1497227.9 0 445.1138160634519 15.76675 300 DG20_Neg.mzML 146465.42 0 585.1246217106059 16.1208 301 DG20_Neg.mzML 8763763.0 0 447.093024791319 16.203466 303 DG20_Neg.mzML 2751257.0 0 505.0985885678047 16.203466 304 DG20_Neg.mzML 243955.27 0 549.0884437024296 16.2442 306 DG20_Neg.mzML 10705641.0 0 447.09395904985473 16.3961 309 DG20_Neg.mzML 131254.72 0 503.0854786140145 16.623117 311 DG20_Neg.mzML 5236896.5 0 505.0996031611192 16.66165 313 DG20_Neg.mzML 465500.53 0 549.0902049449902 16.699734 317 DG20_Neg.mzML 148864.02 0 257.13884638686955 17.297216 325 DG20_Neg.mzML 3398468.8 0 719.1606975126554 17.6043 326 DG20_Neg.mzML 849794.5 0 741.1427948620516 17.6043 330 DG20_Neg.mzML 196771.45 0 197.04415325900703 17.788033 331 DG20_Neg.mzML 9993912.0 0 359.07658517500533 17.788033 334 DG20_Neg.mzML 434192.66 0 161.02346003409036 17.823683 340 DG20_Neg.mzML 5992160.0 0 719.1625546897008 17.930233 349 DG20_Neg.mzML 2153320.0 0 717.1508624576522 18.44365 350 DG20_Neg.mzML 338245.12 0 197.0454637528757 18.480383 351 DG20_Neg.mzML 388695.06 0 395.0544019121604 18.480383 352 DG20_Neg.mzML 299656.7 0 505.10052993583815 18.480383 354 DG20_Neg.mzML 703499.94 0 161.02430627931767 18.515934 356 DG20_Neg.mzML 15783555.0 0 359.07781100833773 18.515934 359 DG20_Neg.mzML 356687.28 0 555.1156707655759 18.589033 360 DG20_Neg.mzML 324088.06 0 197.04545081601617 18.625967 361 DG20_Neg.mzML 14233249.0 0 359.0758020687188 18.661966 364 DG20_Neg.mzML 331443.94 0 555.1135884576372 18.661966 366 DG20_Neg.mzML 5672782.5 0 719.1622054570533 18.661966 367 DG20_Neg.mzML 244654.05 0 527.1193628674836 18.697416 369 DG20_Neg.mzML 959952.06 0 741.1399820513 18.8873 373 DG20_Neg.mzML 639790.44 0 395.05269903326285 18.960884 375 DG20_Neg.mzML 497519.78 0 733.1949754735949 19.109467 376 DG20_Neg.mzML 201516.22 0 769.1729054438402 19.109467 377 DG20_Neg.mzML 131008.47 0 431.1913216157669 19.3023 378 DG20_Neg.mzML 357215.3 0 541.1339390232729 19.420517 379 DG20_Neg.mzML 536364.94 0 527.1187627496464 19.503633 380 DG20_Neg.mzML 640058.06 0 953.2694164408138 20.258816 381 DG20_Neg.mzML 336011.3 0 954.2723172340824 20.258816 383 DG20_Neg.mzML 559124.06 0 983.2815743265148 20.409967 384 DG20_Neg.mzML 292728.34 0 984.2844012775872 20.409967 385 DG20_Neg.mzML 498236.75 0 533.0938176838914 20.5635 388 DG20_Neg.mzML 495035.06 0 511.1201369671635 20.717066 391 DG20_Neg.mzML 930365.44 0 493.1142719226436 20.836733 396 DG20_Neg.mzML 959071.9 0 533.0888430815589 20.947083 397 DG20_Neg.mzML 913366.6 0 533.090286331436 21.0188 398 DG20_Neg.mzML 284267.62 0 509.1056842272819 21.13405 400 DG20_Neg.mzML 1036471.25 0 493.11197016162464 21.170517 402 DG20_Neg.mzML 931124.6 0 511.1197152809395 21.170517 407 DG20_Neg.mzML 1884945.4 0 493.1116689902476 21.7298 408 DG20_Neg.mzML 137430.47 0 535.0863728513991 21.7298 409 DG20_Neg.mzML 219166.47 0 559.0840226092141 21.7298 410 DG20_Neg.mzML 112396.055 0 535.2673912339886 22.067766 411 DG20_Neg.mzML 1135907.9 0 489.1044277978411 22.273067 412 DG20_Neg.mzML 161947.16 0 573.1245732485726 22.40225 413 DG20_Neg.mzML 109946.23 0 557.0928684718382 22.659666 415 DG20_Neg.mzML 105340.914 0 547.0631126406311 22.697916 416 DG20_Neg.mzML 1658418.4 0 489.1036741368251 22.74015 417 DG20_Neg.mzML 179461.83 0 573.1255240691424 22.959784 418 DG20_Neg.mzML 278192.88 0 343.0822611505044 23.978716 419 DG20_Neg.mzML 519307.9 0 343.0822739631469 24.613567 420 DG20_Neg.mzML 122346.84 0 547.110667888286 24.788467 421 DG20_Neg.mzML 136038.11 0 373.0933573715161 24.87155 422 DG20_Neg.mzML 204577.6 0 489.1046432274837 24.91225 423 DG20_Neg.mzML 123211.6 0 609.126368512684 25.507017 424 DG20_Neg.mzML 319782.94 0 373.0927697403207 25.631567 425 DG20_Neg.mzML 120201.26 0 409.07010041327817 25.678534 427 DG20_Neg.mzML 122875.9 0 739.1273891431019 26.782583 429 DG20_Neg.mzML 244938.95 0 715.1295370973002 27.6151 430 DG20_Neg.mzML 311161.88 0 739.1258664668101 27.6151 431 DG20_Neg.mzML 243826.58 0 671.1394325614294 27.658 433 DG20_Neg.mzML 128678.72 0 740.1293872050323 27.658 434 DG20_Neg.mzML 1494202.1 0 717.1427939533764 27.7452 435 DG20_Neg.mzML 457943.16 0 521.1286707817113 27.8279 436 DG20_Neg.mzML 1212937.4 0 491.09729564876415 28.522167 437 DG20_Neg.mzML 100456.45 0 301.03459019496194 28.659166 438 DG20_Neg.mzML 254913.9 0 515.117714147765 28.86605 440 DG20_Neg.mzML 249311.78 0 995.2793512709128 29.0808 441 DG20_Neg.mzML 156047.3 0 551.1194953907225 29.119967 442 DG20_Neg.mzML 102615.36 0 479.097416452718 29.3609 443 DG20_Neg.mzML 553520.9 0 259.15411322270285 29.40005 444 DG20_Neg.mzML 190161.56 0 481.11304323827335 29.40005 445 DG20_Neg.mzML 839156.7 0 373.09219592491456 29.579584 446 DG20_Neg.mzML 593619.8 0 409.0685692340945 29.579584 448 DG20_Neg.mzML 187415.56 0 345.0605190842752 29.7754 449 DG20_Neg.mzML 452587.66 0 315.05077575244144 30.084883 450 DG20_Neg.mzML 154104.2 0 517.0779637754363 30.1289 451 DG20_Neg.mzML 135385.78 0 541.3099335961493 30.432966 452 DG20_Neg.mzML 110222.62 0 483.2713498040755 30.473583 453 DG20_Neg.mzML 213066.47 0 471.1426628385019 30.640417 454 DG20_Neg.mzML 164904.78 0 543.3258616218177 30.640417 455 DG20_Neg.mzML 134034.8 0 603.1717128056462 30.640417 457 DG20_Neg.mzML 119563.48 0 417.2846123666486 30.927067 459 DG20_Neg.mzML 402551.56 0 327.2166549894664 31.01525 460 DG20_Neg.mzML 101021.24 0 603.1720822615653 31.0583 461 DG20_Neg.mzML 325509.78 0 491.1164807138156 31.1002 462 DG20_Neg.mzML 307141.94 0 271.1542006231531 31.2231 463 DG20_Neg.mzML 133731.77 0 529.1354626394558 31.264116 464 DG20_Neg.mzML 169192.2 0 327.21688127548407 31.346634 465 DG20_Neg.mzML 232755.02 0 541.3118924093079 31.427116 466 DG20_Neg.mzML 576786.9 0 373.2590561484035 31.4703 467 DG20_Neg.mzML 156402.42 0 327.21644375989865 31.5548 469 DG20_Neg.mzML 106939.89 0 593.130653016057 31.5548 471 DG20_Neg.mzML 179909.12 0 607.1466360061673 31.679783 472 DG20_Neg.mzML 752392.7 0 313.07170532667715 31.83945 473 DG20_Neg.mzML 137806.62 0 437.12344982190046 32.05835 474 DG20_Neg.mzML 108148.21 0 327.2159099362472 32.186268 475 DG20_Neg.mzML 455659.5 0 331.24698207556145 32.22465 476 DG20_Neg.mzML 298989.88 0 471.14118612048 32.22465 478 DG20_Neg.mzML 537823.1 0 329.2318943434485 32.384335 480 DG20_Neg.mzML 182948.3 0 435.2497076548565 32.467316 482 DG20_Neg.mzML 365553.62 0 687.2285344421938 32.582165 483 DG20_Neg.mzML 1208790.1 0 313.0710358258951 32.619534 484 DG20_Neg.mzML 461951.25 0 349.04765971305363 32.619534 487 DG20_Neg.mzML 220170.55 0 543.1503162096438 32.695667 488 DG20_Neg.mzML 169208.73 0 285.0395936692651 32.73495 491 DG20_Neg.mzML 195576.48 0 327.21662817349454 32.8135 492 DG20_Neg.mzML 101913.79 0 529.2999781944503 32.890133 493 DG20_Neg.mzML 123426.95 0 487.28831351339113 33.15523 494 DG20_Neg.mzML 224016.2 0 299.05477891506166 33.236416 495 DG20_Neg.mzML 119405.68 0 643.20257977403 33.236416 496 DG20_Neg.mzML 127772.586 0 713.2438757336477 33.236416 497 DG20_Neg.mzML 139312.56 0 187.132320151196 33.443565 498 DG20_Neg.mzML 100767.414 0 329.23235276185954 33.615135 499 DG20_Neg.mzML 350509.3 0 691.3527336331694 33.656067 500 DG20_Neg.mzML 247623.2 0 727.3290239563236 33.656067 502 DG20_Neg.mzML 539100.75 0 557.1659403136516 33.737015 503 DG20_Neg.mzML 171862.0 0 309.20597811478405 33.817184 504 DG20_Neg.mzML 106377.625 0 401.2886875028992 33.988117 505 DG20_Neg.mzML 136767.55 0 389.0858589844402 34.068134 506 DG20_Neg.mzML 221152.42 0 413.2519431520938 34.068134 507 DG20_Neg.mzML 103458.734 0 705.1709374836895 34.107384 508 DG20_Neg.mzML 185257.44 0 591.1500219384877 34.228935 509 DG20_Neg.mzML 135860.17 0 671.139887583735 34.357784 510 DG20_Neg.mzML 104857.195 0 351.21628642401384 34.4873 511 DG20_Neg.mzML 109352.72 0 580.3243631229404 34.5701 512 DG20_Neg.mzML 108525.555 0 439.26829458488544 34.78975 514 DG20_Neg.mzML 105326.555 0 307.19022364203346 34.829746 515 DG20_Neg.mzML 685666.6 0 329.0653923286618 34.868687 516 DG20_Neg.mzML 190197.6 0 355.2471672878072 34.868687 517 DG20_Neg.mzML 330129.56 0 571.1803938278257 34.9907 518 DG20_Neg.mzML 138581.64 0 243.1590565000432 35.07525 519 DG20_Neg.mzML 151560.12 0 309.2054841228017 35.115818 520 DG20_Neg.mzML 656690.44 0 343.0818455641902 35.195816 524 DG20_Neg.mzML 111951.125 0 861.4463336114349 35.378784 525 DG20_Neg.mzML 196929.45 0 311.18758155737 35.419067 526 DG20_Neg.mzML 210449.23 0 582.3396896734238 35.419067 527 DG20_Neg.mzML 1517420.2 0 293.1751513260459 35.6627 528 DG20_Neg.mzML 105927.91 0 311.2220110057127 35.837917 531 DG20_Neg.mzML 100352.28 0 309.18314011507533 36.22705 532 DG20_Neg.mzML 143275.97 0 349.2134664048164 36.22705 533 DG20_Neg.mzML 113095.43 0 636.3145815437161 36.35227 534 DG20_Neg.mzML 106399.77 0 636.3161200370147 36.48035 535 DG20_Neg.mzML 475901.06 0 675.3597400322228 36.600933 536 DG20_Neg.mzML 426242.3 0 711.3361443854275 36.600933 537 DG20_Neg.mzML 452908.56 0 721.3648524981455 36.600933 538 DG20_Neg.mzML 787169.94 0 313.0717168782241 36.675167 539 DG20_Neg.mzML 289650.44 0 562.3139345464617 36.83835 540 DG20_Neg.mzML 109590.79 0 391.22422175297095 36.878517 541 DG20_Neg.mzML 108055.14 0 359.2786646101282 36.965782 542 DG20_Neg.mzML 234112.86 0 638.3291612773852 37.1791 544 DG20_Neg.mzML 114740.15 0 677.3731252684187 37.393982 545 DG20_Neg.mzML 103774.266 0 713.3520744589774 37.393982 548 DG20_Neg.mzML 142639.52 0 383.27858641622 37.559116 549 DG20_Neg.mzML 383883.0 0 564.3302311937421 37.639183 550 DG20_Neg.mzML 197187.19 0 319.2279124582333 37.719067 552 DG20_Neg.mzML 482340.06 0 339.2531657119131 37.968082 553 DG20_Neg.mzML 135261.22 0 559.311047533148 37.968082 554 DG20_Neg.mzML 373780.56 0 540.3290195468885 38.00548 555 DG20_Neg.mzML 699315.75 0 293.21099775089704 38.042934 556 DG20_Neg.mzML 356817.0 0 653.3737621223593 38.042934 559 DG20_Neg.mzML 386913.2 0 699.3792426056802 38.042934 561 DG20_Neg.mzML 145167.16 0 407.24005985706833 38.1185 563 DG20_Neg.mzML 222428.08 0 530.3003706501422 38.27947 564 DG20_Neg.mzML 2580182.5 0 540.3286136396898 38.27947 565 DG20_Neg.mzML 188127.92 0 608.3166446283404 38.27947 568 DG20_Neg.mzML 272789.8 0 452.27668906868365 38.356567 569 DG20_Neg.mzML 107786.51 0 291.1950442791211 38.395317 570 DG20_Neg.mzML 130638.08 0 337.2370103647608 38.478283 571 DG20_Neg.mzML 132453.0 0 293.20907195725096 38.556835 572 DG20_Neg.mzML 662351.6 0 341.26841710912424 38.636967 573 DG20_Neg.mzML 183351.14 0 337.2367639936901 38.677567 574 DG20_Neg.mzML 129426.37 0 411.2733871238997 38.677567 575 DG20_Neg.mzML 253982.42 0 566.3443353204691 38.716915 576 DG20_Neg.mzML 571353.44 0 295.2266513789211 38.83865 578 DG20_Neg.mzML 2217183.2 0 341.2680619342369 38.919518 579 DG20_Neg.mzML 223372.69 0 409.2563163085728 38.919518 580 DG20_Neg.mzML 129960.305 0 705.5257977455049 38.919518 581 DG20_Neg.mzML 144023.8 0 371.2781240890649 39.043518 583 DG20_Neg.mzML 132794.12 0 879.4931705097931 39.1583 584 DG20_Neg.mzML 243545.98 0 339.2532143199681 39.237583 585 DG20_Neg.mzML 245712.28 0 367.28335891245 39.3643 586 DG20_Neg.mzML 145688.89 0 809.4506837492713 39.3643 587 DG20_Neg.mzML 110420.32 0 297.2419325335113 39.403316 589 DG20_Neg.mzML 146516.42 0 407.2405945084362 39.403316 590 DG20_Neg.mzML 107134.89 0 355.28528564119097 39.567383 591 DG20_Neg.mzML 377570.2 0 297.2432262236976 39.65025 592 DG20_Neg.mzML 145365.11 0 377.2453571295583 39.7722 593 DG20_Neg.mzML 565251.25 0 823.4676118060703 39.7722 595 DG20_Neg.mzML 121000.984 0 891.4571553869932 39.7722 nf_output/clustering/spectra_filtered.mgf0000644000000000000000000040630714720040331017774 0ustar rootrootBEGIN IONS SCANS=1 PEPMASS=158.9774 CHARGE=-1 COLLISION_ENERGY=0.0 70.9992 2400.0 72.0025 400.0 72.9962 650.0 74.0011 200.0 114.9868 130.0 230.9467 110.0 399.1481 210.0 END IONS BEGIN IONS SCANS=2 PEPMASS=226.9647 CHARGE=-1 COLLISION_ENERGY=0.0 70.9989 1100.0 71.0393 110.0 100.0406 130.0 114.9875 830.0 115.987 140.0 567.5061 150.0 END IONS BEGIN IONS SCANS=3 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5 PEPMASS=316.9473 CHARGE=-1 COLLISION_ENERGY=0.0 111.058 260.0 112.9855 4000.0 113.0811 240.0 113.9314 100.0 113.9867 630.0 169.0962 130.0 180.9697 110.0 END IONS BEGIN IONS SCANS=6 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=8 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=9 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=10 PEPMASS=248.9597 CHARGE=-1 COLLISION_ENERGY=0.0 112.986 770.0 113.0387 130.0 142.4315 110.0 END IONS BEGIN IONS SCANS=11 PEPMASS=264.9337 CHARGE=-1 COLLISION_ENERGY=0.0 102.058 130.0 112.986 740.0 128.0331 170.0 130.0846 130.0 131.4409 110.0 897.7563 120.0 END IONS BEGIN IONS SCANS=12 PEPMASS=332.9212 CHARGE=-1 COLLISION_ENERGY=0.0 112.9848 4200.0 113.0387 340.0 113.082 230.0 113.9835 170.0 146.6148 130.0 182.0435 210.0 219.0311 120.0 791.8488 110.0 973.6334 170.0 END IONS BEGIN IONS SCANS=13 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=14 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=15 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=16 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=17 PEPMASS=341.1124 CHARGE=-1 COLLISION_ENERGY=0.0 60.0162 200.0 71.0136 1300.0 71.0579 130.0 85.0257 310.0 89.0245 170.0 101.0191 280.0 END IONS BEGIN IONS SCANS=18 PEPMASS=239.0779 CHARGE=-1 COLLISION_ENERGY=0.0 72.9953 170.0 END IONS BEGIN IONS SCANS=19 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=20 PEPMASS=387.1146 CHARGE=-1 COLLISION_ENERGY=0.0 71.0128 1200.0 85.0342 110.0 89.0236 2100.0 101.0239 400.0 113.0292 180.0 114.03 140.0 119.0334 640.0 END IONS BEGIN IONS SCANS=21 PEPMASS=341.1088 CHARGE=-1 COLLISION_ENERGY=0.0 60.0169 240.0 71.0146 1900.0 71.0399 250.0 72.0152 200.0 89.0234 180.0 99.0339 120.0 113.0246 140.0 116.0713 200.0 143.0354 110.0 END IONS BEGIN IONS SCANS=22 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=23 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=24 PEPMASS=0.0 CHARGE=1 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400.0 116.0733 7900.0 117.0752 330.0 118.0484 150.0 119.0847 140.0 138.0955 130.0 157.1033 110.0 158.0904 120.0 188.0913 560.0 188.1498 100.0 227.0622 130.0 228.0777 190.0 END IONS BEGIN IONS SCANS=46 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=47 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=48 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=49 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=50 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=51 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=52 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=53 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=54 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=55 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=56 PEPMASS=133.015 CHARGE=-1 COLLISION_ENERGY=0.0 71.0144 510.0 72.9935 220.0 75.0094 200.0 76.0107 130.0 END IONS BEGIN IONS SCANS=57 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=58 PEPMASS=195.0507 CHARGE=-1 COLLISION_ENERGY=0.0 71.0173 150.0 75.0098 440.0 85.0312 220.0 87.0115 290.0 97.0037 150.0 99.0097 340.0 105.0171 250.0 135.0377 110.0 148.0281 140.0 162.8388 160.0 END IONS BEGIN IONS SCANS=59 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=60 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=61 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=62 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=63 PEPMASS=290.0882 CHARGE=-1 COLLISION_ENERGY=0.0 69.0353 120.0 70.0296 150.0 84.049 480.0 85.0333 220.0 88.0414 190.0 95.0223 170.0 101.0222 490.0 113.0327 360.0 128.0351 15000.0 128.1372 790.0 129.0374 580.0 130.0898 1600.0 168.071 250.0 170.0442 240.0 186.0338 160.0 200.0551 1400.0 200.1464 110.0 212.0524 200.0 END IONS BEGIN IONS SCANS=64 PEPMASS=0.0 CHARGE=1 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SCANS=86 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=87 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=88 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=89 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=90 PEPMASS=290.089 CHARGE=-1 COLLISION_ENERGY=0.0 70.027 150.0 70.0329 250.0 75.8106 140.0 81.0341 330.0 84.0458 360.0 97.0332 160.0 101.0253 750.0 128.0355 25000.0 128.1391 980.0 129.0395 1000.0 130.0825 400.0 130.0878 2200.0 155.0539 310.0 161.036 180.0 168.0664 740.0 170.0414 490.0 170.0531 220.0 194.0683 170.0 200.0561 2600.0 201.0619 280.0 970.4377 260.0 970.5627 110.0 END IONS BEGIN IONS SCANS=91 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=92 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=93 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=94 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=95 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=96 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=97 PEPMASS=191.0202 CHARGE=-1 COLLISION_ENERGY=0.0 85.029 700.0 85.0641 280.0 87.0101 1400.0 111.0082 2400.0 112.0151 110.0 129.022 150.0 END IONS BEGIN IONS SCANS=98 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=99 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=100 PEPMASS=115.0047 CHARGE=-1 COLLISION_ENERGY=0.0 73.0327 160.0 END IONS BEGIN IONS SCANS=101 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=102 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=103 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=104 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=105 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=106 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=107 PEPMASS=197.046 CHARGE=-1 COLLISION_ENERGY=0.0 72.998 140.0 78.033 260.0 123.0487 150.0 134.0338 120.0 END IONS BEGIN IONS SCANS=108 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=109 PEPMASS=377.0899 CHARGE=-1 COLLISION_ENERGY=0.0 89.0253 480.0 98.0397 100.0 135.0458 300.0 149.056 200.0 155.0829 170.0 161.0475 270.0 179.052 340.0 180.0677 340.0 181.046 160.0 183.0796 260.0 207.0687 100.0 241.09 130.0 259.0995 150.0 289.081 120.0 341.1095 500.0 343.1121 130.0 END IONS BEGIN IONS SCANS=110 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=111 PEPMASS=395.1008 CHARGE=-1 COLLISION_ENERGY=0.0 71.0098 130.0 72.9938 2900.0 73.0369 260.0 81.0347 170.0 85.0292 140.0 105.0369 190.0 107.0556 110.0 123.0463 1500.0 124.0459 150.0 135.0452 2300.0 136.0488 400.0 151.0363 130.0 179.0339 560.0 197.0456 210.0 295.0683 120.0 END IONS BEGIN IONS SCANS=112 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=113 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=114 PEPMASS=415.1629 CHARGE=-1 COLLISION_ENERGY=0.0 89.024 270.0 101.0251 210.0 136.0504 120.0 139.0869 160.0 179.0287 190.0 191.1145 770.0 192.1081 280.0 247.1406 110.0 254.1051 160.0 301.125 180.0 END IONS BEGIN IONS SCANS=115 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=116 PEPMASS=297.0717 CHARGE=-1 COLLISION_ENERGY=0.0 65.0389 210.0 72.995 230.0 75.0112 700.0 93.0372 800.0 93.0847 100.0 117.0242 150.0 136.0391 100.0 528.883 140.0 END IONS BEGIN IONS SCANS=117 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=118 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=119 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=120 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=121 PEPMASS=293.1254 CHARGE=-1 COLLISION_ENERGY=0.0 75.0106 550.0 84.0267 100.0 89.0264 580.0 101.0213 240.0 113.0238 140.0 119.0332 640.0 131.0726 1100.0 133.0297 530.0 135.0324 2400.0 161.0225 170.0 261.0579 130.0 377.6907 140.0 489.405 140.0 END IONS BEGIN IONS SCANS=122 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=123 PEPMASS=327.0749 CHARGE=-1 COLLISION_ENERGY=0.0 71.0122 420.0 72.9899 150.0 75.0102 3000.0 75.0695 170.0 75.1096 100.0 87.0102 160.0 110.0253 200.0 116.0702 150.0 123.0439 130.0 129.0148 110.0 134.0423 180.0 135.0444 350.0 165.0405 170.0 187.0239 140.0 END IONS BEGIN IONS SCANS=124 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=125 PEPMASS=421.1661 CHARGE=-1 COLLISION_ENERGY=0.0 78.9169 130.0 78.9592 150.0 111.0428 150.0 165.0369 230.0 END IONS BEGIN IONS SCANS=126 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=127 PEPMASS=421.1658 CHARGE=-1 COLLISION_ENERGY=0.0 80.9217 140.0 223.0542 190.0 305.0575 120.0 END IONS BEGIN IONS SCANS=128 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=129 PEPMASS=472.204 CHARGE=-1 COLLISION_ENERGY=0.0 89.0257 160.0 92.9286 130.0 119.0505 1900.0 120.0504 180.0 130.9373 140.0 145.0277 130.0 165.0433 220.0 195.0467 150.0 199.6925 110.0 241.594 110.0 269.0839 190.0 316.1703 3300.0 316.3256 150.0 317.1734 670.0 335.138 150.0 435.048 120.0 436.2247 2300.0 436.3732 110.0 437.2331 560.0 END IONS BEGIN IONS SCANS=130 PEPMASS=327.0751 CHARGE=-1 COLLISION_ENERGY=0.0 61.0187 110.0 71.0147 130.0 72.9933 100.0 75.009 1600.0 75.6062 120.0 83.0519 110.0 104.9921 150.0 105.0226 180.0 107.0546 130.0 128.0393 220.0 133.0336 110.0 135.0449 740.0 165.0385 280.0 166.0406 110.0 END IONS BEGIN IONS SCANS=131 PEPMASS=448.1858 CHARGE=-1 COLLISION_ENERGY=0.0 61.8836 130.0 61.99 8100.0 62.0624 420.0 62.3996 120.0 94.9815 200.0 102.0533 100.0 153.0455 170.0 170.0555 100.0 338.9581 110.0 660.123 130.0 END IONS BEGIN IONS SCANS=132 PEPMASS=297.0629 CHARGE=-1 COLLISION_ENERGY=0.0 75.01 3200.0 79.0603 130.0 82.0298 130.0 89.026 330.0 105.0251 240.0 108.018 180.0 133.0293 340.0 134.0397 140.0 135.0432 950.0 136.0335 270.0 162.8416 150.0 END IONS BEGIN IONS SCANS=133 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=134 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=135 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=136 PEPMASS=195.8109 CHARGE=-1 COLLISION_ENERGY=0.0 160.8359 240.0 164.8334 130.0 551.8001 120.0 END IONS BEGIN IONS SCANS=137 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=138 PEPMASS=421.1661 CHARGE=-1 COLLISION_ENERGY=0.0 96.9699 200.0 97.0309 230.0 98.0196 260.0 109.0343 110.0 122.0218 110.0 149.018 240.0 181.0687 210.0 190.9521 110.0 215.0438 110.0 END IONS BEGIN IONS SCANS=139 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=140 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=141 PEPMASS=341.0898 CHARGE=-1 COLLISION_ENERGY=0.0 71.0128 240.0 73.027 230.0 75.0083 180.0 81.0322 120.0 87.0035 190.0 105.018 160.0 117.037 140.0 119.0495 430.0 123.0782 190.0 133.0643 180.0 134.034 570.0 152.1064 150.0 161.0116 190.0 END IONS BEGIN IONS 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110.0 453.5813 100.0 465.3305 120.0 551.8469 280.0 END IONS BEGIN IONS SCANS=148 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=149 PEPMASS=309.0609 CHARGE=-1 COLLISION_ENERGY=0.0 71.0108 140.0 75.0077 1000.0 85.0342 210.0 99.0091 590.0 119.0501 5900.0 120.0517 890.0 129.0231 700.0 133.0277 770.0 135.0423 1100.0 149.0375 570.0 161.0219 1800.0 162.0279 640.0 163.0375 7600.0 164.0401 1100.0 165.0397 2400.0 179.0317 1600.0 206.0326 100.0 281.047 130.0 END IONS BEGIN IONS SCANS=150 PEPMASS=377.0851 CHARGE=-1 COLLISION_ENERGY=0.0 65.0381 110.0 72.9926 1200.0 73.0102 140.0 96.968 120.0 123.0458 640.0 132.0167 220.0 133.0269 530.0 134.04 350.0 135.0452 6000.0 136.0452 380.0 161.0183 320.0 161.0241 450.0 177.013 110.0 179.0323 240.0 269.0754 120.0 273.0728 150.0 END IONS BEGIN IONS SCANS=151 PEPMASS=179.0332 CHARGE=-1 COLLISION_ENERGY=0.0 79.0539 140.0 89.0388 380.0 106.0469 150.0 134.035 100.0 135.0423 160.0 END IONS BEGIN IONS SCANS=152 PEPMASS=0.0 CHARGE=1 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200.0 END IONS BEGIN IONS SCANS=157 PEPMASS=267.0484 CHARGE=-1 COLLISION_ENERGY=0.0 75.0068 960.0 103.0056 140.0 105.0154 1400.0 132.0131 130.0 133.0256 1000.0 134.023 120.0 135.0405 400.0 161.0185 330.0 END IONS BEGIN IONS SCANS=158 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=159 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=160 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=161 PEPMASS=377.0857 CHARGE=-1 COLLISION_ENERGY=0.0 72.9897 260.0 119.0356 150.0 135.0453 1400.0 136.0482 520.0 147.0212 120.0 149.0545 140.0 161.023 1800.0 162.0262 320.0 164.0426 120.0 179.0333 690.0 197.0509 230.0 198.0493 350.0 246.0767 110.0 260.7151 100.0 262.9103 170.0 341.1166 160.0 END IONS BEGIN IONS SCANS=162 PEPMASS=557.089 CHARGE=-1 COLLISION_ENERGY=0.0 105.0192 410.0 105.045 140.0 157.022 100.0 179.0358 200.0 201.0161 680.0 215.0383 100.0 219.0527 140.0 267.0439 530.0 268.0462 260.0 289.0305 3700.0 289.1029 250.0 289.1871 170.0 290.0357 580.0 330.1357 130.0 395.0707 120.0 END IONS BEGIN IONS SCANS=163 PEPMASS=706.1729 CHARGE=-1 COLLISION_ENERGY=0.0 109.0444 130.0 135.0527 170.0 136.0435 160.0 179.0347 340.0 197.0405 480.0 198.0465 120.0 210.1284 130.0 212.0533 110.0 226.0609 130.0 241.0913 110.0 257.0585 110.0 281.049 150.0 332.1628 110.0 348.1592 120.0 376.1603 160.0 382.0149 140.0 392.1834 120.0 402.1362 120.0 420.1484 280.0 422.1404 100.0 427.1392 160.0 438.1717 110.0 468.0944 150.0 530.0878 130.0 618.1606 260.0 662.1804 240.0 663.1897 120.0 END IONS BEGIN IONS SCANS=164 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=165 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=166 PEPMASS=311.0748 CHARGE=-1 COLLISION_ENERGY=0.0 69.043 150.0 75.0069 1100.0 85.0309 180.0 87.0062 190.0 88.0128 180.0 93.0327 250.0 119.0509 1800.0 120.0549 240.0 133.0256 150.0 133.0305 150.0 164.0383 150.0 END IONS BEGIN IONS SCANS=167 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS 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133.0246 750.0 134.0382 410.0 157.0301 120.0 161.0244 170.0 163.0391 120.0 252.0785 150.0 END IONS BEGIN IONS SCANS=171 PEPMASS=309.0605 CHARGE=-1 COLLISION_ENERGY=0.0 71.0159 380.0 72.993 200.0 75.0104 1200.0 93.0338 220.0 99.0135 340.0 119.0483 1200.0 120.0529 220.0 133.0276 1300.0 134.029 210.0 135.0422 1900.0 136.0466 520.0 161.0272 600.0 177.0604 260.0 221.0544 110.0 END IONS BEGIN IONS SCANS=172 PEPMASS=341.0866 CHARGE=-1 COLLISION_ENERGY=0.0 71.0144 360.0 73.0295 400.0 75.0082 420.0 77.0122 100.0 89.0419 230.0 117.0339 960.0 133.0261 210.0 134.0358 5500.0 135.0417 560.0 147.0469 180.0 149.0596 300.0 178.0227 180.0 END IONS BEGIN IONS SCANS=173 PEPMASS=706.1745 CHARGE=-1 COLLISION_ENERGY=0.0 135.044 530.0 136.0431 110.0 179.032 190.0 180.031 220.0 193.0151 410.0 197.0475 160.0 198.0495 140.0 269.0707 110.0 323.0906 100.0 335.0605 110.0 356.1284 180.0 371.1227 260.0 376.1516 490.0 402.1128 100.0 405.151 100.0 420.138 130.0 438.152 180.0 439.9955 110.0 440.0574 160.0 464.1232 200.0 512.1921 180.0 519.1349 120.0 526.135 120.0 527.143 300.0 547.104 160.0 618.1596 130.0 663.2158 120.0 END IONS BEGIN IONS SCANS=174 PEPMASS=473.2002 CHARGE=-1 COLLISION_ENERGY=0.0 89.0253 140.0 113.0214 110.0 116.9668 120.0 120.0502 150.0 153.0885 120.0 161.0539 210.0 205.116 270.0 311.0599 240.0 312.058 160.0 318.1405 180.0 END IONS BEGIN IONS SCANS=175 PEPMASS=479.0813 CHARGE=-1 COLLISION_ENERGY=0.0 99.0433 170.0 112.006 200.0 148.9799 190.0 149.0215 180.0 153.0198 100.0 153.7001 120.0 170.0137 130.0 178.9968 210.0 219.0506 190.0 228.0314 110.0 242.0185 510.0 243.0296 170.0 271.0209 700.0 272.0263 160.0 287.017 540.0 288.0187 290.0 289.0074 150.0 295.0697 170.0 316.0206 1500.0 317.0218 270.0 END IONS BEGIN IONS SCANS=176 PEPMASS=281.065 CHARGE=-1 COLLISION_ENERGY=0.0 75.0084 160.0 93.0312 220.0 119.0517 120.0 135.0443 180.0 END IONS BEGIN IONS SCANS=177 PEPMASS=695.1431 CHARGE=-1 COLLISION_ENERGY=0.0 72.995 140.0 98.0068 230.0 109.0306 920.0 109.0617 250.0 109.6338 160.0 117.0326 160.0 135.0447 290.0 148.0474 100.0 151.037 340.0 161.0296 210.0 179.033 500.0 185.0208 340.0 186.0344 300.0 197.0414 330.0 204.0371 160.0 207.0406 120.0 239.0637 130.0 241.0825 250.0 254.0424 170.0 268.1034 140.0 269.0764 170.0 292.9894 150.0 295.0567 570.0 296.0598 310.0 312.0833 250.0 313.0682 300.0 453.0236 130.0 542.0669 110.0 635.2121 140.0 END IONS BEGIN IONS SCANS=178 PEPMASS=479.081 CHARGE=-1 COLLISION_ENERGY=0.0 72.9902 260.0 88.0364 120.0 99.0417 620.0 101.7311 100.0 119.486 160.0 150.9991 180.0 151.0047 330.0 159.0492 120.0 214.0298 160.0 225.1123 130.0 242.0177 120.0 243.0291 120.0 243.9989 200.0 257.0354 160.0 270.0064 150.0 270.013 410.0 271.0227 720.0 272.031 180.0 287.0182 230.0 301.9049 130.0 303.0447 160.0 316.0193 4600.0 317.0221 2000.0 318.0293 310.0 346.9253 170.0 385.1312 110.0 393.9637 100.0 410.1304 110.0 717.1483 120.0 END IONS BEGIN IONS SCANS=179 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=180 PEPMASS=347.0757 CHARGE=-1 COLLISION_ENERGY=0.0 87.0092 170.0 109.0291 790.0 119.0483 210.0 135.0401 270.0 161.0596 1300.0 178.0232 150.0 185.056 230.0 187.0763 300.0 191.0661 160.0 199.0715 210.0 211.0769 100.0 215.1038 420.0 261.1177 130.0 END IONS BEGIN IONS SCANS=181 PEPMASS=281.0648 CHARGE=-1 COLLISION_ENERGY=0.0 79.9543 160.0 119.0497 1800.0 119.1194 110.0 120.0546 240.0 120.3918 110.0 135.0271 900.0 157.0254 120.0 162.0214 220.0 163.0356 1500.0 164.0438 180.0 183.0515 110.0 198.9911 140.0 207.0522 230.0 352.7779 270.0 END IONS BEGIN IONS SCANS=182 PEPMASS=295.0805 CHARGE=-1 COLLISION_ENERGY=0.0 75.0056 160.0 79.9645 220.0 85.0297 110.0 87.0431 250.0 117.033 160.0 119.0463 580.0 133.0293 340.0 133.0718 110.0 135.0398 180.0 901.8139 110.0 END IONS BEGIN IONS SCANS=183 PEPMASS=557.1729 CHARGE=-1 COLLISION_ENERGY=0.0 135.045 170.0 180.0392 190.0 189.0425 120.0 227.086 150.0 241.0449 140.0 268.1652 110.0 335.0448 280.0 338.9988 120.0 END IONS BEGIN IONS SCANS=184 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=185 PEPMASS=555.1581 CHARGE=-1 COLLISION_ENERGY=0.0 89.0254 190.0 119.0491 120.0 122.0576 260.0 129.8709 150.0 135.0421 220.0 151.0361 160.0 161.0194 290.0 239.0776 100.0 269.0777 110.0 313.055 140.0 335.0472 230.0 350.0449 200.0 375.0951 140.0 END IONS BEGIN IONS SCANS=186 PEPMASS=565.189 CHARGE=-1 COLLISION_ENERGY=0.0 179.0308 210.0 212.0784 150.0 239.051 120.0 245.0725 110.0 324.1009 100.0 347.0046 110.0 END IONS BEGIN IONS SCANS=187 PEPMASS=281.0649 CHARGE=-1 COLLISION_ENERGY=0.0 119.0468 150.0 121.0457 180.0 251.8583 100.0 302.8098 100.0 806.4909 280.0 END IONS BEGIN IONS SCANS=188 PEPMASS=163.0385 CHARGE=-1 COLLISION_ENERGY=0.0 65.039 280.0 79.9614 110.0 93.0314 570.0 93.0583 130.0 117.0286 130.0 396.8529 160.0 564.992 100.0 END IONS BEGIN IONS SCANS=189 PEPMASS=251.0544 CHARGE=-1 COLLISION_ENERGY=0.0 75.0079 260.0 76.011 210.0 93.0336 110.0 105.0174 300.0 112.0418 220.0 119.0526 160.0 END IONS BEGIN IONS SCANS=190 PEPMASS=163.0387 CHARGE=-1 COLLISION_ENERGY=0.0 91.0522 130.0 93.0398 290.0 94.0391 250.0 117.0277 130.0 119.0536 320.0 END IONS BEGIN IONS SCANS=191 PEPMASS=449.2002 CHARGE=-1 COLLISION_ENERGY=0.0 71.0134 490.0 71.0384 130.0 89.0307 110.0 95.0117 120.0 99.0453 300.0 107.0124 130.0 113.0287 130.0 155.0676 120.0 209.1131 420.0 210.1158 190.0 END IONS BEGIN IONS SCANS=192 PEPMASS=471.1824 CHARGE=-1 COLLISION_ENERGY=0.0 71.015 270.0 97.0074 140.0 109.0296 140.0 109.0727 110.0 113.0283 260.0 141.0152 210.0 148.9098 100.0 159.0349 110.0 207.136 120.0 225.1442 200.0 231.0979 400.0 232.1003 170.0 233.1038 180.0 249.106 310.0 273.1143 140.0 292.1153 110.0 307.1479 180.0 633.5078 190.0 743.0288 120.0 END IONS BEGIN IONS SCANS=193 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=194 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=195 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=196 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=197 PEPMASS=415.1953 CHARGE=-1 COLLISION_ENERGY=0.0 71.0213 170.0 89.0222 100.0 179.0479 120.0 254.0807 110.0 268.1228 110.0 279.1249 110.0 END IONS BEGIN IONS SCANS=198 PEPMASS=706.1743 CHARGE=-1 COLLISION_ENERGY=0.0 179.0214 110.0 197.0406 270.0 224.0555 350.0 266.1478 220.0 279.0611 120.0 333.1731 110.0 345.0897 130.0 348.1619 240.0 372.0574 200.0 392.1497 140.0 394.1611 130.0 420.131 390.0 464.1324 290.0 468.0912 110.0 508.1168 280.0 509.1251 240.0 536.9884 130.0 574.2149 120.0 591.1911 110.0 618.1645 170.0 END IONS BEGIN IONS SCANS=199 PEPMASS=309.1538 CHARGE=-1 COLLISION_ENERGY=0.0 71.0285 110.0 86.9805 120.0 109.0279 150.0 117.0328 140.0 120.0514 110.0 134.0357 1900.0 134.0906 120.0 135.0393 230.0 161.0196 140.0 163.1065 140.0 203.8282 230.0 207.04 100.0 211.0633 110.0 399.3154 130.0 END IONS BEGIN IONS SCANS=200 PEPMASS=299.1252 CHARGE=-1 COLLISION_ENERGY=0.0 80.9662 200.0 132.042 240.0 END IONS BEGIN IONS SCANS=201 PEPMASS=471.1834 CHARGE=-1 COLLISION_ENERGY=0.0 89.0261 120.0 95.0159 100.0 99.0432 140.0 101.0192 130.0 107.1335 150.0 132.0513 160.0 141.0184 150.0 189.0821 130.0 190.0901 130.0 208.0322 220.0 209.1162 310.0 225.142 120.0 231.0945 960.0 231.1722 110.0 249.1132 170.0 251.1195 140.0 393.1585 140.0 411.1452 120.0 END IONS BEGIN IONS SCANS=202 PEPMASS=921.3886 CHARGE=-1 COLLISION_ENERGY=0.0 71.0093 180.0 101.0241 230.0 113.019 260.0 119.0314 130.0 179.0553 140.0 209.1093 270.0 225.1431 210.0 231.0982 500.0 249.1053 180.0 258.0841 120.0 291.1176 4400.0 291.1962 180.0 291.2768 170.0 292.1197 1500.0 292.1791 200.0 307.1447 120.0 319.135 180.0 385.1145 170.0 389.1701 140.0 411.162 1800.0 412.1646 400.0 413.0823 120.0 413.1422 110.0 422.8552 140.0 429.1495 140.0 450.2091 180.0 471.1838 10000.0 472.1857 2500.0 472.3081 180.0 473.1754 460.0 473.1867 530.0 808.0424 110.0 845.2779 110.0 END IONS BEGIN IONS SCANS=203 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=204 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=205 PEPMASS=449.2005 CHARGE=-1 COLLISION_ENERGY=0.0 71.0124 440.0 85.0316 190.0 89.0232 220.0 95.0135 140.0 99.0452 590.0 101.0214 370.0 109.0758 100.0 131.0359 140.0 165.1285 110.0 191.1031 150.0 207.1393 200.0 208.1441 110.0 209.1143 810.0 209.1571 170.0 210.1273 130.0 227.1212 260.0 251.1391 160.0 END IONS BEGIN IONS SCANS=206 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=207 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=208 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=209 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=210 PEPMASS=415.1955 CHARGE=-1 COLLISION_ENERGY=0.0 119.0451 110.0 133.0269 150.0 141.0906 140.0 152.064 130.0 256.0235 170.0 END IONS BEGIN IONS SCANS=211 PEPMASS=405.1669 CHARGE=-1 COLLISION_ENERGY=0.0 207.0603 160.0 301.0095 110.0 370.9145 140.0 END IONS BEGIN IONS SCANS=212 PEPMASS=627.1325 CHARGE=-1 COLLISION_ENERGY=0.0 72.9915 170.0 105.0181 2600.0 105.0754 130.0 106.0218 110.0 109.0348 140.0 133.0424 120.0 135.0391 200.0 161.0224 4600.0 161.1383 140.0 161.4838 110.0 162.0263 120.0 179.0388 470.0 197.0419 780.0 200.2322 120.0 212.9373 230.0 243.0627 240.0 255.0851 110.0 258.1503 100.0 267.0509 780.0 297.0749 170.0 334.983 270.0 341.0576 250.0 359.0747 680.0 360.0778 280.0 383.9799 120.0 409.0145 110.0 416.2127 170.0 439.0365 110.0 443.086 100.0 447.0739 170.0 447.9636 150.0 461.1549 120.0 470.0539 110.0 521.1086 150.0 540.237 100.0 543.0477 140.0 595.1722 120.0 754.0378 110.0 END IONS BEGIN IONS SCANS=213 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=214 PEPMASS=569.0938 CHARGE=-1 COLLISION_ENERGY=0.0 72.9936 1700.0 73.0703 120.0 81.0344 140.0 96.9608 220.0 109.0296 710.0 121.0258 160.0 123.0494 490.0 135.0447 4700.0 135.1446 310.0 136.0479 180.0 161.0568 500.0 179.0359 1400.0 180.048 130.0 185.0591 480.0 186.06 180.0 197.0421 1100.0 211.055 250.0 215.1081 710.0 216.1065 220.0 239.0659 250.0 241.0861 2000.0 242.0906 240.0 251.0624 320.0 252.0757 270.0 255.0632 140.0 257.0719 300.0 284.0565 250.0 285.0703 450.0 301.0736 110.0 327.0565 140.0 654.4836 120.0 975.1094 170.0 END IONS BEGIN IONS SCANS=215 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=216 PEPMASS=295.0806 CHARGE=-1 COLLISION_ENERGY=0.0 72.9956 120.0 75.0087 1200.0 104.0261 150.0 133.0485 220.0 134.0358 260.0 180.8335 170.0 END IONS BEGIN IONS SCANS=217 PEPMASS=571.1071 CHARGE=-1 COLLISION_ENERGY=0.0 72.993 720.0 78.9429 120.0 135.046 1400.0 137.0498 210.0 138.1342 110.0 148.0217 180.0 179.0309 590.0 180.0358 160.0 186.0633 140.0 197.0436 290.0 198.0445 190.0 215.1015 250.0 216.1049 210.0 222.0641 190.0 223.0735 210.0 240.0826 150.0 241.0865 1200.0 265.0654 140.0 267.0637 100.0 286.0775 120.0 288.0794 120.0 295.0617 160.0 END IONS BEGIN IONS SCANS=218 PEPMASS=539.1171 CHARGE=-1 COLLISION_ENERGY=0.0 72.9937 260.0 79.06 110.0 107.0493 120.0 110.0313 120.0 125.0485 150.0 133.0303 120.0 135.0452 1800.0 136.0519 130.0 161.0228 1400.0 162.0287 210.0 175.0334 160.0 179.0369 460.0 190.9942 170.0 197.0398 480.0 231.1008 150.0 251.0707 110.0 267.0617 180.0 269.0831 210.0 279.0581 180.0 297.0733 400.0 351.0687 130.0 END IONS BEGIN IONS SCANS=219 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=220 PEPMASS=569.0938 CHARGE=-1 COLLISION_ENERGY=0.0 72.9925 230.0 135.0442 2700.0 136.0483 340.0 136.0829 100.0 137.048 190.0 151.0407 480.0 179.0308 1200.0 180.0331 120.0 197.0436 2700.0 197.1386 190.0 198.0486 300.0 213.0854 180.0 215.104 730.0 230.3636 190.0 240.0747 250.0 241.0894 1200.0 243.069 120.0 257.0863 220.0 259.097 750.0 260.1083 210.0 283.0599 290.0 285.0724 1300.0 286.0826 320.0 301.0686 220.0 302.0674 170.0 311.0552 410.0 329.0691 470.0 347.0787 330.0 348.0711 420.0 355.0784 100.0 373.0772 140.0 390.9875 150.0 393.1244 110.0 429.0034 110.0 439.1349 370.0 440.1296 250.0 465.1171 220.0 481.1101 390.0 483.1415 270.0 493.0992 140.0 509.1104 160.0 527.1092 430.0 528.1175 130.0 531.0572 140.0 531.2665 150.0 535.0807 110.0 END IONS BEGIN IONS SCANS=221 PEPMASS=293.0655 CHARGE=-1 COLLISION_ENERGY=0.0 72.9977 150.0 75.0104 500.0 75.0367 110.0 93.0344 220.0 117.0342 900.0 119.0511 700.0 120.0541 210.0 133.0264 330.0 135.0369 250.0 145.0282 730.0 161.0239 280.0 END IONS BEGIN IONS SCANS=222 PEPMASS=339.0501 CHARGE=-1 COLLISION_ENERGY=0.0 85.0305 100.0 87.0051 250.0 109.0273 110.0 115.0773 140.0 145.0466 120.0 157.0292 560.0 158.031 170.0 181.0679 240.0 196.0434 160.0 197.0607 270.0 207.0535 170.0 221.06 250.0 229.0117 490.0 230.0119 180.0 237.0545 150.0 249.0565 220.0 250.0577 230.0 264.0477 180.0 265.0441 180.0 267.0639 230.0 277.0586 280.0 END IONS BEGIN IONS SCANS=223 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=224 PEPMASS=537.1022 CHARGE=-1 COLLISION_ENERGY=0.0 68.0248 190.0 72.9941 3400.0 72.997 350.0 73.9945 230.0 74.9987 200.0 85.0282 180.0 109.0307 1900.0 123.0444 2400.0 133.0307 780.0 135.0445 16000.0 136.05 720.0 147.0471 570.0 161.0229 7800.0 162.0245 1100.0 175.0412 650.0 179.0334 10000.0 180.0369 730.0 197.0442 4200.0 229.0119 1600.0 230.0107 190.0 230.0243 220.0 235.0548 190.0 240.0794 200.0 249.0515 360.0 253.0873 680.0 267.0642 1600.0 269.0797 840.0 279.0647 690.0 295.0615 1600.0 296.0641 740.0 313.0695 230.0 315.0916 280.0 316.0471 180.0 320.8358 260.0 331.0943 200.0 339.0521 550.0 355.0865 120.0 388.565 110.0 411.1484 230.0 415.0993 200.0 443.0965 410.0 443.106 100.0 444.1113 130.0 445.1334 100.0 479.0753 100.0 502.1182 750.0 503.1189 110.0 END IONS BEGIN IONS SCANS=225 PEPMASS=609.1438 CHARGE=-1 COLLISION_ENERGY=0.0 89.0191 120.0 123.0418 120.0 135.0404 100.0 151.0001 490.0 161.0248 240.0 197.0447 270.0 215.1014 170.0 227.0288 180.0 240.0328 150.0 255.0314 190.0 257.0762 190.0 262.0508 180.0 271.024 930.0 272.0123 160.0 281.0462 200.0 300.0263 3400.0 300.1276 180.0 300.1853 130.0 301.0302 1400.0 302.0399 440.0 315.0508 240.0 367.0008 160.0 455.021 140.0 831.73 120.0 END IONS BEGIN IONS SCANS=226 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=227 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=228 PEPMASS=323.0759 CHARGE=-1 COLLISION_ENERGY=0.0 87.0123 130.0 99.0085 240.0 117.0338 400.0 118.0343 200.0 119.0479 710.0 130.0219 160.0 134.0377 830.0 134.0724 180.0 151.0435 150.0 160.0171 360.0 179.047 230.0 221.1146 200.0 278.9014 180.0 END IONS BEGIN IONS SCANS=229 PEPMASS=305.1589 CHARGE=-1 COLLISION_ENERGY=0.0 80.422 110.0 91.0337 160.0 130.9644 120.0 151.1112 660.0 169.1196 1200.0 170.1266 230.0 171.1027 1500.0 171.1804 130.0 172.1095 180.0 213.1052 280.0 231.1243 130.0 232.1211 180.0 END IONS BEGIN IONS SCANS=230 PEPMASS=597.1214 CHARGE=-1 COLLISION_ENERGY=0.0 123.0443 140.0 135.0432 2100.0 135.0997 110.0 135.1481 120.0 136.0435 110.0 179.0296 370.0 186.0587 160.0 197.0453 370.0 198.6746 240.0 199.0663 160.0 199.1223 160.0 239.0728 180.0 267.0985 380.0 270.0756 110.0 273.1081 100.0 285.1159 110.0 293.089 110.0 297.0393 230.0 341.0962 110.0 343.0472 110.0 420.0665 130.0 487.0077 120.0 END IONS BEGIN IONS SCANS=231 PEPMASS=405.168 CHARGE=-1 COLLISION_ENERGY=0.0 89.026 100.0 110.0277 140.0 119.0365 120.0 182.0438 140.0 241.0133 210.0 END IONS BEGIN IONS SCANS=232 PEPMASS=415.1954 CHARGE=-1 COLLISION_ENERGY=0.0 61.9874 130.0 78.9849 110.0 137.0235 220.0 143.0489 230.0 251.0755 170.0 268.1088 160.0 END IONS BEGIN IONS SCANS=233 PEPMASS=323.0758 CHARGE=-1 COLLISION_ENERGY=0.0 96.0097 350.0 134.0379 1100.0 135.0405 360.0 147.0226 220.0 149.0618 240.0 152.8936 160.0 160.0108 230.0 165.0166 120.0 171.063 180.0 175.0371 840.0 193.0502 1100.0 232.8708 220.0 812.9989 170.0 END IONS BEGIN IONS SCANS=234 PEPMASS=275.1484 CHARGE=-1 COLLISION_ENERGY=0.0 152.1128 230.0 152.9117 130.0 END IONS BEGIN IONS SCANS=235 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=236 PEPMASS=571.1066 CHARGE=-1 COLLISION_ENERGY=0.0 72.9929 950.0 109.036 140.0 124.0426 160.0 134.0363 130.0 135.0424 1800.0 136.0456 110.0 160.0496 140.0 175.035 150.0 178.0289 130.0 179.0285 820.0 185.0527 390.0 197.0448 400.0 215.1029 250.0 223.0749 230.0 229.0063 190.0 239.069 250.0 241.081 1000.0 242.0784 180.0 299.046 170.0 END IONS BEGIN IONS SCANS=237 PEPMASS=419.0974 CHARGE=-1 COLLISION_ENERGY=0.0 71.0134 140.0 71.4399 130.0 92.0305 160.0 93.0352 2400.0 93.1003 130.0 97.0262 130.0 135.0431 130.0 136.0141 110.0 137.0232 2300.0 137.0884 180.0 137.1317 110.0 138.0232 250.0 193.0889 120.0 231.0628 180.0 932.4429 100.0 END IONS BEGIN IONS SCANS=238 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=239 PEPMASS=597.1224 CHARGE=-1 COLLISION_ENERGY=0.0 72.9986 140.0 109.0287 740.0 134.8766 110.0 135.045 2700.0 135.1485 130.0 136.0515 360.0 165.0476 110.0 179.0319 940.0 197.0431 160.0 223.1085 130.0 224.0826 240.0 251.0962 210.0 267.0989 980.0 267.1582 160.0 268.0758 130.0 269.0814 120.0 285.1136 160.0 311.0781 300.0 434.1047 120.0 END IONS BEGIN IONS SCANS=240 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=241 PEPMASS=539.1176 CHARGE=-1 COLLISION_ENERGY=0.0 72.9942 1100.0 105.0342 210.0 109.0307 340.0 123.0416 220.0 135.0413 4100.0 136.0488 240.0 147.0066 180.0 161.0221 3000.0 162.0276 530.0 163.0278 190.0 175.036 270.0 179.0345 1200.0 197.0437 1100.0 213.0179 160.0 225.0459 180.0 240.0406 140.0 242.0546 140.0 243.0895 140.0 244.0623 130.0 253.0815 260.0 262.0551 120.0 269.0824 140.0 283.093 130.0 297.076 320.0 299.0878 130.0 478.5978 120.0 END IONS BEGIN IONS SCANS=242 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=243 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=244 PEPMASS=561.0574 CHARGE=-1 COLLISION_ENERGY=0.0 79.9537 270.0 79.958 400.0 96.9603 18000.0 97.0144 260.0 98.9542 610.0 98.9622 320.0 119.0361 170.0 124.0433 150.0 135.0513 150.0 161.019 140.0 162.8315 140.0 173.0606 160.0 179.0347 810.0 186.0908 110.0 202.0152 190.0 214.9898 130.0 219.0329 220.0 234.0474 150.0 241.9829 140.0 244.9489 160.0 263.0738 140.0 268.8987 100.0 271.0193 160.0 271.0824 230.0 275.0586 140.0 300.0193 140.0 300.1323 160.0 316.0249 650.0 325.0607 160.0 329.1364 950.0 337.075 280.0 382.0583 200.0 382.9495 150.0 383.1213 210.0 463.0934 290.0 517.0057 190.0 517.2943 130.0 521.0937 470.0 END IONS BEGIN IONS SCANS=245 PEPMASS=569.0942 CHARGE=-1 COLLISION_ENERGY=0.0 72.9939 4800.0 73.0374 140.0 73.0429 160.0 73.9953 370.0 89.022 250.0 90.0426 130.0 109.0282 1100.0 123.0445 1300.0 133.0269 390.0 134.0344 650.0 135.0436 23000.0 136.0452 1800.0 151.0366 750.0 161.0585 960.0 179.032 7600.0 180.0343 1100.0 185.0571 1700.0 197.0433 16000.0 215.1066 3800.0 216.1054 500.0 223.0756 660.0 239.0728 530.0 241.0858 7200.0 242.0842 1100.0 251.0615 610.0 257.0786 980.0 259.0975 1800.0 267.0629 880.0 285.0757 5100.0 286.0729 520.0 301.0681 1800.0 302.0762 780.0 303.084 1400.0 312.0537 570.0 329.0578 720.0 329.0681 880.0 355.0544 160.0 356.0449 220.0 359.0878 160.0 374.1514 190.0 413.203 160.0 419.1015 170.0 419.1454 170.0 439.135 730.0 440.1292 250.0 440.1396 340.0 481.1123 180.0 482.1222 340.0 483.1313 650.0 483.529 130.0 493.1119 220.0 494.1069 180.0 505.0782 200.0 507.0897 210.0 509.1039 450.0 509.1552 130.0 527.1178 1800.0 528.1228 470.0 END IONS BEGIN IONS SCANS=246 PEPMASS=571.1079 CHARGE=-1 COLLISION_ENERGY=0.0 72.9943 1400.0 73.0258 200.0 107.0427 110.0 109.0312 230.0 123.0415 190.0 134.0329 160.0 135.0426 2200.0 136.0456 160.0 179.0299 510.0 185.0575 210.0 197.0417 1200.0 197.2341 160.0 198.044 300.0 213.0891 190.0 215.0983 730.0 216.1067 300.0 223.0724 210.0 241.0802 1100.0 242.0849 160.0 259.0996 100.0 267.0523 190.0 285.0703 120.0 311.0462 130.0 337.027 230.0 END IONS BEGIN IONS SCANS=247 PEPMASS=555.1151 CHARGE=-1 COLLISION_ENERGY=0.0 122.0349 260.0 135.0443 1900.0 137.0528 230.0 143.9941 160.0 161.02 220.0 179.0314 380.0 197.0442 1300.0 198.0549 150.0 225.0856 100.0 243.1065 330.0 269.0768 500.0 270.0794 220.0 288.0975 200.0 314.07 260.0 359.0736 270.0 376.0666 220.0 378.0781 130.0 463.0875 210.0 467.1315 220.0 470.8224 170.0 END IONS BEGIN IONS SCANS=248 PEPMASS=593.0919 CHARGE=-1 COLLISION_ENERGY=0.0 109.0271 280.0 135.0416 280.0 158.0441 120.0 198.0496 100.0 236.987 230.0 278.0071 110.0 281.083 100.0 289.0478 160.0 307.0662 340.0 310.0687 230.0 311.1 150.0 325.0667 600.0 326.081 100.0 348.1772 110.0 351.0538 310.0 359.15 150.0 369.0589 1700.0 370.0642 430.0 371.0655 240.0 384.9847 640.0 413.0423 190.0 463.0758 150.0 487.103 160.0 489.0969 130.0 495.2844 140.0 506.109 120.0 507.094 150.0 547.0016 240.0 END IONS BEGIN IONS SCANS=249 PEPMASS=275.1489 CHARGE=-1 COLLISION_ENERGY=0.0 99.0995 120.0 171.0722 120.0 END IONS BEGIN IONS SCANS=250 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=251 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=252 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=253 PEPMASS=561.0573 CHARGE=-1 COLLISION_ENERGY=0.0 79.9562 530.0 96.9611 19000.0 97.0111 550.0 97.0239 190.0 97.0533 980.0 98.9538 760.0 101.0263 220.0 109.028 250.0 135.0479 170.0 144.0524 120.0 161.0243 270.0 179.0314 790.0 197.0333 150.0 209.0585 130.0 275.0699 110.0 293.0863 120.0 294.0633 130.0 299.9974 110.0 300.0301 210.0 301.0456 190.0 302.0407 190.0 329.1393 1300.0 330.0427 270.0 330.1352 140.0 354.9586 150.0 355.9617 160.0 371.1103 110.0 381.0585 310.0 383.0816 150.0 398.9163 190.0 400.9194 160.0 463.0692 100.0 463.0847 340.0 464.0817 150.0 517.9985 130.0 END IONS BEGIN IONS SCANS=254 PEPMASS=231.1229 CHARGE=-1 COLLISION_ENERGY=0.0 127.1095 190.0 156.9495 260.0 169.1199 170.0 171.1034 2300.0 171.1678 160.0 171.2214 140.0 172.1072 180.0 END IONS BEGIN IONS SCANS=255 PEPMASS=391.1027 CHARGE=-1 COLLISION_ENERGY=0.0 71.0192 110.0 72.9946 1100.0 80.0256 110.0 80.9649 120.0 115.0193 230.0 123.0435 1100.0 124.0538 270.0 133.0273 2800.0 134.0295 210.0 135.0446 2200.0 151.0309 300.0 161.0233 4100.0 161.1283 150.0 162.0252 720.0 179.029 190.0 179.0377 260.0 212.0619 140.0 214.0544 180.0 END IONS BEGIN IONS SCANS=256 PEPMASS=463.0863 CHARGE=-1 COLLISION_ENERGY=0.0 63.027 130.0 83.0147 380.0 86.0577 100.0 92.0262 110.0 107.0108 410.0 109.028 170.0 121.0286 280.0 124.018 160.0 135.0061 160.0 136.0161 170.0 151.0042 1800.0 152.0015 350.0 159.0387 430.0 162.9993 220.0 178.9902 260.0 188.0354 200.0 226.0218 390.0 227.0287 520.0 227.0338 200.0 239.0227 200.0 243.0272 1800.0 243.0337 220.0 255.0281 6100.0 256.0296 1500.0 271.0235 11000.0 272.0259 3100.0 273.0282 460.0 273.0376 250.0 300.0256 17000.0 300.1042 430.0 301.033 5100.0 301.0832 250.0 302.0305 800.0 302.0376 300.0 END IONS BEGIN IONS SCANS=257 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=258 PEPMASS=391.1026 CHARGE=-1 COLLISION_ENERGY=0.0 72.9943 440.0 96.008 150.0 101.03 180.0 124.0477 120.0 126.9982 190.0 133.0288 230.0 135.045 490.0 161.0225 8200.0 162.0263 1000.0 179.0329 1000.0 189.0325 260.0 197.0424 3300.0 198.0498 480.0 204.0772 220.0 275.0873 300.0 290.0081 180.0 320.0019 110.0 542.7895 120.0 834.5603 140.0 END IONS BEGIN IONS SCANS=259 PEPMASS=231.1227 CHARGE=-1 COLLISION_ENERGY=0.0 125.0991 450.0 127.1106 220.0 143.1103 180.0 151.0397 170.0 169.1192 1700.0 170.1227 240.0 171.1014 5600.0 171.1548 240.0 172.1034 910.0 485.7905 210.0 619.2309 130.0 END IONS BEGIN IONS SCANS=260 PEPMASS=521.1277 CHARGE=-1 COLLISION_ENERGY=0.0 72.9903 360.0 75.0118 220.0 123.0435 210.0 133.0305 180.0 134.0402 120.0 135.0437 610.0 161.0205 1400.0 179.0328 970.0 180.0348 230.0 181.0439 270.0 197.045 1200.0 199.045 350.0 225.9303 150.0 233.0166 150.0 240.0417 260.0 271.022 450.0 296.9574 110.0 300.0264 1100.0 301.0323 340.0 323.0665 270.0 360.9812 140.0 END IONS BEGIN IONS SCANS=261 PEPMASS=593.149 CHARGE=-1 COLLISION_ENERGY=0.0 65.0275 250.0 131.0478 150.0 135.0038 260.0 163.0058 210.0 179.0271 130.0 179.0323 460.0 190.0559 260.0 192.9732 100.0 227.0282 590.0 227.0335 430.0 229.9984 130.0 239.0919 140.0 240.0708 260.0 242.9214 150.0 255.0269 1700.0 256.0316 650.0 284.0309 6800.0 285.0374 3500.0 286.039 370.0 286.0453 350.0 302.9668 120.0 308.0688 190.0 327.1162 170.0 357.0573 110.0 359.1417 230.0 363.0343 250.0 369.0621 130.0 381.0478 230.0 393.0036 110.0 413.0443 160.0 537.2673 110.0 547.1104 100.0 END IONS BEGIN IONS SCANS=262 PEPMASS=539.1178 CHARGE=-1 COLLISION_ENERGY=0.0 72.9929 570.0 108.0174 120.0 109.0317 240.0 123.0436 140.0 135.042 2000.0 136.0477 500.0 143.0482 140.0 161.0179 380.0 161.0535 190.0 179.0346 800.0 180.0338 240.0 197.0388 360.0 235.0714 150.0 237.0816 180.0 239.0708 140.0 252.4262 120.0 253.0809 200.0 257.0763 130.0 271.0929 160.0 284.0691 110.0 END IONS BEGIN IONS SCANS=263 PEPMASS=723.18 CHARGE=-1 COLLISION_ENERGY=0.0 179.0346 260.0 183.0926 260.0 197.0435 460.0 222.0655 130.0 249.0487 150.0 299.1166 170.0 328.0917 260.0 366.924 110.0 396.1092 120.0 411.1691 150.0 427.107 190.0 438.9848 120.0 453.1446 210.0 454.1469 110.0 482.1405 130.0 499.1512 500.0 500.1576 310.0 509.0975 140.0 525.1239 1500.0 526.1244 410.0 526.1875 140.0 543.118 300.0 581.0314 140.0 637.122 200.0 679.1796 220.0 691.1757 160.0 END IONS BEGIN IONS SCANS=264 PEPMASS=733.1948 CHARGE=-1 COLLISION_ENERGY=0.0 135.0411 220.0 150.027 240.0 201.0509 160.0 229.0097 740.0 235.0914 130.0 243.0275 750.0 244.0237 320.0 254.1299 110.0 293.0373 260.0 308.0685 120.0 323.0864 250.0 325.0639 130.0 335.0977 210.0 340.0865 270.0 341.1071 260.0 351.0374 360.0 352.0546 530.0 367.075 2600.0 368.0854 1000.0 369.0858 160.0 391.1323 170.0 403.1067 120.0 411.0915 240.0 449.1225 100.0 END IONS BEGIN IONS SCANS=265 PEPMASS=287.1488 CHARGE=-1 COLLISION_ENERGY=0.0 115.0706 160.0 165.1251 160.0 189.1215 150.0 227.1279 640.0 228.1342 200.0 552.3676 280.0 721.5282 130.0 END IONS BEGIN IONS SCANS=266 PEPMASS=763.2059 CHARGE=-1 COLLISION_ENERGY=0.0 73.0292 270.0 87.011 120.0 109.0294 200.0 195.0703 160.0 233.0454 120.0 240.0843 130.0 259.0134 150.0 273.0392 100.0 294.8463 140.0 295.0598 280.0 296.0621 150.0 309.0732 560.0 310.082 470.0 311.0878 330.0 325.1046 250.0 339.0449 180.0 349.0462 230.0 353.0992 350.0 355.0675 150.0 369.102 660.0 371.1157 170.0 372.1006 180.0 397.0928 170.0 437.0839 110.0 441.1246 130.0 467.1073 180.0 482.1141 140.0 483.1183 300.0 498.1177 410.0 499.1109 250.0 513.1169 270.0 625.1414 130.0 693.2116 110.0 733.1495 170.0 735.1855 140.0 END IONS BEGIN IONS SCANS=267 PEPMASS=764.2096 CHARGE=-1 COLLISION_ENERGY=0.0 252.0357 140.0 293.4421 140.0 310.0747 190.0 484.1168 140.0 513.1407 100.0 582.1369 120.0 593.021 100.0 720.2369 160.0 721.1266 200.0 END IONS BEGIN IONS SCANS=268 PEPMASS=799.1831 CHARGE=-1 COLLISION_ENERGY=0.0 69.035 220.0 71.0148 120.0 101.03 240.0 209.0419 120.0 258.0082 140.0 273.033 210.0 295.0842 170.0 309.064 160.0 310.0854 720.0 311.089 220.0 325.1101 310.0 326.1082 270.0 334.0782 190.0 354.0667 290.0 367.0876 230.0 369.0987 620.0 379.0852 170.0 385.1383 190.0 397.0981 430.0 441.1222 360.0 483.1343 320.0 497.1259 200.0 497.1875 110.0 498.1344 520.0 499.1187 100.0 513.1367 400.0 581.1512 190.0 693.2005 100.0 719.2407 180.0 733.1502 410.0 736.2264 130.0 748.1837 190.0 749.2089 150.0 755.2305 160.0 763.2125 2400.0 763.4491 190.0 764.2131 1500.0 765.2179 410.0 766.2293 180.0 END IONS BEGIN IONS SCANS=269 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=270 PEPMASS=763.2083 CHARGE=-1 COLLISION_ENERGY=0.0 325.1081 110.0 364.0792 110.0 369.0959 160.0 369.5899 140.0 397.0908 160.0 398.1194 100.0 431.8629 140.0 443.1504 140.0 500.0995 190.0 513.1211 110.0 514.1405 120.0 562.2953 100.0 633.0275 140.0 659.1792 100.0 719.2218 170.0 END IONS BEGIN IONS SCANS=271 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=272 PEPMASS=187.0962 CHARGE=-1 COLLISION_ENERGY=0.0 98.0761 250.0 123.0781 280.0 123.1118 100.0 125.0986 1500.0 125.1286 140.0 126.1021 140.0 142.0869 110.0 END IONS BEGIN IONS SCANS=273 PEPMASS=375.0712 CHARGE=-1 COLLISION_ENERGY=0.0 72.9925 830.0 93.0342 150.0 95.0483 120.0 111.0417 220.0 123.0422 210.0 131.0199 180.0 137.0161 220.0 139.0363 710.0 140.0409 170.0 151.0368 3300.0 151.151 200.0 152.0358 450.0 167.0302 570.0 171.0956 150.0 195.0294 210.0 213.0337 340.0 213.0665 100.0 498.4447 100.0 END IONS BEGIN IONS SCANS=274 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=275 PEPMASS=527.118 CHARGE=-1 COLLISION_ENERGY=0.0 72.9919 940.0 95.0573 160.0 107.0442 140.0 109.0254 470.0 119.0454 160.0 123.0456 210.0 135.0435 1900.0 135.1127 160.0 151.0418 170.0 179.0352 770.0 185.0898 210.0 197.0415 640.0 198.0544 250.0 199.0473 180.0 213.0824 220.0 215.1049 470.0 223.5089 220.0 241.0871 1500.0 242.086 280.0 249.047 170.0 256.0695 130.0 267.0371 120.0 284.0377 120.0 285.0724 220.0 286.0784 110.0 287.0782 270.0 END IONS BEGIN IONS SCANS=276 PEPMASS=521.128 CHARGE=-1 COLLISION_ENERGY=0.0 72.994 120.0 164.7811 110.0 179.0337 230.0 197.0438 710.0 197.0861 130.0 198.0467 210.0 205.9495 100.0 227.0739 150.0 239.0545 180.0 285.0667 150.0 316.0231 200.0 331.0006 100.0 346.0356 170.0 359.098 3100.0 359.2606 150.0 359.3266 100.0 360.1005 870.0 361.0427 270.0 362.0613 110.0 437.2178 100.0 645.9671 130.0 674.0817 110.0 727.097 100.0 END IONS BEGIN IONS SCANS=277 PEPMASS=361.0916 CHARGE=-1 COLLISION_ENERGY=0.0 70.9941 110.0 72.9933 1100.0 73.0213 110.0 79.055 510.0 89.0366 210.0 95.046 230.0 107.047 680.0 134.0368 1700.0 135.0441 22000.0 135.1495 700.0 136.047 1700.0 137.0489 490.0 163.0368 190.0 179.0337 2000.0 179.0423 120.0 181.0458 550.0 197.041 620.0 197.0467 400.0 270.1459 110.0 273.1162 120.0 287.0579 150.0 315.0429 150.0 885.5278 140.0 END IONS BEGIN IONS SCANS=278 PEPMASS=723.181 CHARGE=-1 COLLISION_ENERGY=0.0 121.0371 130.0 123.0429 110.0 131.0663 100.0 135.0443 840.0 163.0335 260.0 172.0365 160.0 175.074 160.0 179.0356 1200.0 197.0505 370.0 213.0756 160.0 241.0941 150.0 259.0912 150.0 264.125 180.0 264.1791 130.0 277.1172 110.0 299.132 160.0 300.1287 120.0 319.1116 180.0 338.1008 170.0 352.1042 140.0 389.11 220.0 393.1567 140.0 394.1059 330.0 394.1578 170.0 395.1239 150.0 409.1416 150.0 411.1683 220.0 412.166 290.0 437.1485 340.0 438.154 430.0 453.1468 900.0 454.1615 200.0 455.157 470.0 456.161 160.0 481.1373 180.0 499.157 250.0 525.1158 110.0 560.0915 170.0 END IONS BEGIN IONS SCANS=279 PEPMASS=585.1232 CHARGE=-1 COLLISION_ENERGY=0.0 72.9944 1100.0 109.0252 320.0 123.0477 550.0 131.0479 220.0 132.057 160.0 135.044 4000.0 136.0438 180.0 158.0376 190.0 161.0603 150.0 179.0344 1600.0 197.0387 460.0 197.0457 560.0 198.051 290.0 212.0487 160.0 223.076 510.0 229.0169 180.0 237.0546 130.0 239.0733 760.0 241.081 260.0 265.0413 200.0 266.0526 110.0 267.0619 1100.0 267.1084 120.0 273.1147 140.0 285.0752 600.0 300.0192 120.0 300.0877 170.0 312.0465 130.0 365.0045 100.0 372.9637 130.0 441.229 170.0 457.1004 120.0 806.3587 260.0 END IONS BEGIN IONS SCANS=280 PEPMASS=541.1336 CHARGE=-1 COLLISION_ENERGY=0.0 72.9933 1000.0 73.0249 140.0 106.0329 110.0 123.0461 340.0 135.0444 1100.0 135.4621 130.0 136.0454 310.0 145.0333 120.0 179.0301 700.0 179.0639 180.0 184.0513 170.0 193.0525 180.0 197.0376 280.0 198.0579 120.0 221.0607 140.0 226.0639 110.0 239.0636 110.0 240.0717 130.0 241.0845 190.0 248.0377 150.0 250.9804 100.0 252.0554 220.0 253.0471 120.0 256.1088 210.0 267.0667 320.0 293.0393 240.0 329.0273 230.0 END IONS BEGIN IONS SCANS=281 PEPMASS=607.106 CHARGE=-1 COLLISION_ENERGY=0.0 123.0373 120.0 160.8398 130.0 162.8347 140.0 189.0515 160.0 197.0444 100.0 216.0338 110.0 219.024 260.0 279.0565 100.0 280.0859 130.0 285.0398 270.0 287.0118 160.0 289.041 230.0 301.024 160.0 307.0621 250.0 317.1035 180.0 333.0392 150.0 339.0792 490.0 344.0774 240.0 351.0461 390.0 352.0595 200.0 365.0762 190.0 383.0724 1100.0 384.0673 180.0 385.0635 170.0 409.0707 100.0 427.0644 280.0 523.1371 150.0 563.0991 540.0 564.0983 140.0 END IONS BEGIN IONS SCANS=282 PEPMASS=585.124 CHARGE=-1 COLLISION_ENERGY=0.0 72.9922 680.0 74.0221 150.0 109.0363 110.0 123.0487 190.0 135.0434 1200.0 179.033 130.0 197.0433 700.0 198.0573 230.0 201.0163 140.0 213.0866 190.0 223.0799 130.0 239.0749 220.0 240.0724 130.0 241.0899 250.0 252.0375 110.0 266.0383 140.0 267.0665 470.0 271.0899 150.0 285.0669 140.0 299.0835 290.0 300.0264 140.0 300.091 180.0 311.0454 140.0 403.0473 110.0 447.085 160.0 627.6788 140.0 END IONS BEGIN IONS SCANS=283 PEPMASS=193.0494 CHARGE=-1 COLLISION_ENERGY=0.0 79.0135 110.0 89.004 240.0 89.0362 260.0 133.0275 1000.0 133.5383 110.0 134.0302 340.0 762.0239 160.0 END IONS BEGIN IONS SCANS=284 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=285 PEPMASS=445.1133 CHARGE=-1 COLLISION_ENERGY=0.0 65.0374 310.0 92.9276 160.0 93.0351 8100.0 93.0828 220.0 93.0956 160.0 94.037 760.0 117.0296 870.0 119.0484 320.0 137.024 5300.0 138.0326 490.0 145.0271 4800.0 146.0305 1000.0 150.998 320.0 152.0116 180.0 157.0605 190.0 163.0112 290.0 164.0405 180.0 197.0575 250.0 214.0577 260.0 227.0324 16000.0 228.0313 760.0 228.0365 1100.0 229.0423 320.0 229.0483 260.0 255.0287 18000.0 256.0305 4100.0 257.0435 540.0 284.0326 9500.0 285.0374 5200.0 286.043 320.0 471.1003 120.0 768.3753 260.0 END IONS BEGIN IONS SCANS=286 PEPMASS=593.15 CHARGE=-1 COLLISION_ENERGY=0.0 102.9582 130.0 137.023 420.0 145.0232 150.0 146.0334 110.0 178.989 140.0 194.9807 110.0 197.0646 110.0 200.0992 150.0 227.0421 140.0 229.0511 160.0 244.0343 160.0 255.028 540.0 256.0374 540.0 284.0303 2400.0 284.114 180.0 285.039 3400.0 286.0455 620.0 307.0768 150.0 325.0393 110.0 354.0821 130.0 379.0447 170.0 389.9921 110.0 546.2376 100.0 END IONS BEGIN IONS SCANS=287 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=288 PEPMASS=447.0929 CHARGE=-1 COLLISION_ENERGY=0.0 101.0245 230.0 151.0008 210.0 163.0015 150.0 174.0411 150.0 183.0419 120.0 227.0374 2900.0 227.3404 110.0 228.0386 380.0 229.0446 210.0 255.0292 3700.0 255.1712 260.0 256.0319 1100.0 284.0353 1500.0 285.0367 1300.0 286.0362 130.0 END IONS BEGIN IONS SCANS=289 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=290 PEPMASS=445.1131 CHARGE=-1 COLLISION_ENERGY=0.0 71.0149 210.0 73.0312 210.0 93.0336 2100.0 107.0106 310.0 117.0356 340.0 119.0507 400.0 137.0236 1100.0 145.0282 1400.0 150.9981 200.0 159.5515 190.0 167.0219 150.0 227.033 3600.0 228.0365 720.0 229.0525 130.0 235.0571 100.0 239.0262 120.0 255.028 6900.0 256.0315 1300.0 257.0383 340.0 258.0493 220.0 284.0309 3100.0 285.035 800.0 END IONS BEGIN IONS SCANS=291 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=292 PEPMASS=381.1187 CHARGE=-1 COLLISION_ENERGY=0.0 65.0375 180.0 78.9607 170.0 93.0351 9100.0 93.1002 170.0 93.1242 370.0 94.0363 490.0 117.0304 150.0 119.051 240.0 137.0223 2500.0 137.0256 810.0 137.0764 160.0 137.083 130.0 161.0176 120.0 203.03 130.0 518.6946 130.0 619.0488 140.0 903.4134 100.0 END IONS BEGIN IONS SCANS=293 PEPMASS=417.0954 CHARGE=-1 COLLISION_ENERGY=0.0 93.0329 1100.0 93.0652 160.0 127.0387 130.0 134.0422 270.0 137.0232 700.0 138.0243 170.0 176.1015 140.0 203.0313 140.0 223.949 120.0 955.8931 160.0 END IONS BEGIN IONS SCANS=294 PEPMASS=193.0493 CHARGE=-1 COLLISION_ENERGY=0.0 105.0327 190.0 132.0192 680.0 132.0486 180.0 133.0292 750.0 134.0278 310.0 END IONS BEGIN IONS SCANS=295 PEPMASS=983.2814 CHARGE=-1 COLLISION_ENERGY=0.0 145.028 2100.0 145.11 150.0 145.1391 100.0 163.0427 460.0 177.0509 140.0 205.0478 380.0 235.0592 170.0 237.0591 170.0 245.0435 140.0 265.0691 190.0 273.037 150.0 307.0767 210.0 323.0694 250.0 325.064 120.0 335.0527 150.0 341.0997 340.0 349.0682 460.0 350.0814 100.0 354.0605 140.0 367.0802 1800.0 368.079 200.0 411.0975 410.0 433.0928 120.0 467.1323 200.0 469.1301 1200.0 470.1285 530.0 496.1155 190.0 511.1102 440.0 538.0896 130.0 629.1798 550.0 630.1776 420.0 647.1949 330.0 648.2143 240.0 674.166 130.0 691.1812 290.0 699.1833 250.0 793.2342 3200.0 793.8136 220.0 794.2333 1600.0 794.4028 150.0 795.2324 160.0 796.2187 150.0 837.2272 2300.0 838.2319 430.0 839.242 190.0 843.4608 120.0 939.2753 110.0 END IONS BEGIN IONS SCANS=296 PEPMASS=293.0661 CHARGE=-1 COLLISION_ENERGY=0.0 61.9905 100.0 79.0545 220.0 79.9569 170.0 89.033 100.0 133.0265 600.0 134.0376 1100.0 135.0426 3600.0 136.0453 320.0 136.0502 180.0 137.0446 170.0 155.0574 110.0 159.0331 130.0 179.0263 200.0 188.9599 180.0 209.3475 260.0 262.7037 290.0 262.7747 150.0 262.8392 140.0 456.1785 280.0 END IONS BEGIN IONS SCANS=297 PEPMASS=497.1092 CHARGE=-1 COLLISION_ENERGY=0.0 61.9888 150.0 72.9926 130.0 87.0071 210.0 104.961 240.0 108.0197 440.0 109.0255 330.0 109.0327 220.0 135.0446 2800.0 141.0713 240.0 162.0306 140.0 167.0854 130.0 179.0286 250.0 179.0372 110.0 181.0388 160.0 184.0483 140.0 211.0813 250.0 213.0474 300.0 214.0589 240.0 227.0695 970.0 228.0694 190.0 229.0845 950.0 255.0708 170.0 273.0749 1400.0 274.0791 200.0 277.0379 210.0 290.102 170.0 299.0506 200.0 317.0637 800.0 318.0625 160.0 540.03 140.0 END IONS BEGIN IONS SCANS=298 PEPMASS=445.1138 CHARGE=-1 COLLISION_ENERGY=0.0 63.2449 260.0 73.0308 120.0 85.0307 120.0 93.0352 8100.0 94.0342 120.0 94.041 610.0 117.0327 770.0 119.0502 300.0 137.0227 4800.0 138.0288 320.0 145.0279 3700.0 145.0884 200.0 151.0025 210.0 160.041 170.0 163.0326 140.0 163.0387 140.0 187.0353 150.0 189.0508 160.0 211.0423 300.0 227.0333 7000.0 228.0289 470.0 228.0378 370.0 229.0474 160.0 229.0524 170.0 255.0271 10000.0 256.0331 2600.0 257.0327 520.0 284.0313 4200.0 284.0941 350.0 285.0352 2700.0 358.6699 100.0 903.6132 110.0 END IONS BEGIN IONS SCANS=299 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=300 PEPMASS=585.1246 CHARGE=-1 COLLISION_ENERGY=0.0 72.9946 800.0 81.0325 120.0 89.0238 200.0 109.03 570.0 109.063 120.0 121.0334 110.0 135.0437 1200.0 136.0484 110.0 164.0218 120.0 176.0324 110.0 179.031 440.0 197.042 180.0 223.0735 110.0 226.0572 290.0 240.0771 270.0 240.5158 110.0 241.07 180.0 242.0853 210.0 273.1072 110.0 283.0683 240.0 299.1028 170.0 300.0191 180.0 311.0612 200.0 329.0597 170.0 344.0806 110.0 350.0124 110.0 411.0039 140.0 END IONS BEGIN IONS SCANS=301 PEPMASS=447.093 CHARGE=-1 COLLISION_ENERGY=0.0 150.9979 220.0 185.0698 140.0 198.0282 130.0 227.0339 5300.0 227.1032 480.0 227.7349 120.0 228.0371 1100.0 228.0949 170.0 229.0447 540.0 255.0288 6000.0 255.1732 410.0 256.0345 2200.0 257.0463 170.0 284.033 2200.0 285.0387 1200.0 END IONS BEGIN IONS SCANS=302 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=303 PEPMASS=505.0986 CHARGE=-1 COLLISION_ENERGY=0.0 61.9896 140.0 93.0337 270.0 113.0248 230.0 119.05 120.0 123.0435 290.0 135.0391 140.0 137.0278 170.0 145.0294 230.0 151.0036 1000.0 151.0827 120.0 163.0377 180.0 178.1979 140.0 185.0199 230.0 199.0319 130.0 227.0429 390.0 239.0715 160.0 243.0272 530.0 243.0737 170.0 244.0287 220.0 244.0361 180.0 255.0289 2000.0 271.0254 2900.0 272.0269 910.0 273.033 430.0 284.0327 1000.0 285.0365 420.0 300.0279 7100.0 301.0329 2000.0 301.0891 310.0 301.1233 180.0 302.0273 260.0 303.0265 230.0 447.0977 140.0 699.6948 290.0 END IONS BEGIN IONS SCANS=304 PEPMASS=549.0884 CHARGE=-1 COLLISION_ENERGY=0.0 65.0081 130.0 105.0362 160.0 121.0262 150.0 123.0097 250.0 133.0271 180.0 135.0528 170.0 136.0479 200.0 151.0012 490.0 151.0054 190.0 151.0435 130.0 152.0059 220.0 161.0223 180.0 179.0033 160.0 207.0214 120.0 211.0454 110.0 215.0672 120.0 237.0491 120.0 243.03 280.0 247.079 180.0 254.0139 190.0 255.0305 1100.0 255.3773 130.0 271.0244 2500.0 272.0294 600.0 283.0136 140.0 300.028 8100.0 300.1634 200.0 301.0344 3400.0 301.118 580.0 302.0387 850.0 316.0118 210.0 371.1395 100.0 954.8423 120.0 END IONS BEGIN IONS SCANS=305 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=306 PEPMASS=447.094 CHARGE=-1 COLLISION_ENERGY=0.0 107.0123 290.0 143.0445 150.0 150.9984 140.0 175.0414 150.0 182.0286 200.0 187.0282 120.0 227.0324 8100.0 227.1675 530.0 227.7168 200.0 228.0357 1800.0 229.046 210.0 241.0405 160.0 255.0248 12000.0 255.1717 570.0 256.0308 4000.0 257.0365 930.0 284.0269 6000.0 285.0341 1600.0 838.4407 120.0 END IONS BEGIN IONS SCANS=307 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=308 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=309 PEPMASS=503.0855 CHARGE=-1 COLLISION_ENERGY=0.0 65.0015 440.0 83.0137 490.0 107.0151 840.0 108.0235 410.0 109.0263 640.0 121.0282 1500.0 125.019 460.0 136.0157 400.0 151.0032 10000.0 152.0089 780.0 163.0014 2000.0 178.9979 5100.0 193.0096 650.0 199.0379 520.0 211.0382 1100.0 227.0318 2400.0 229.0539 840.0 243.0281 6700.0 244.0343 1700.0 245.0432 1200.0 254.0181 2800.0 255.0293 23000.0 256.033 4000.0 271.0245 45000.0 272.0281 8500.0 283.0265 1500.0 300.0273 160000.0 301.033 87000.0 302.0382 10000.0 303.0257 630.0 341.0294 850.0 343.0427 1100.0 353.0768 340.0 355.0541 110.0 379.0526 150.0 445.0758 140.0 446.0618 140.0 446.0857 350.0 447.0923 2300.0 447.1038 200.0 448.1062 280.0 463.0896 3900.0 463.1672 630.0 463.3033 180.0 464.0904 780.0 475.0825 180.0 826.774 100.0 898.412 120.0 914.048 110.0 937.7639 120.0 END IONS BEGIN IONS SCANS=310 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=311 PEPMASS=505.0996 CHARGE=-1 COLLISION_ENERGY=0.0 107.0238 120.0 135.0069 260.0 150.9975 1100.0 162.9925 160.0 167.0496 110.0 178.9898 170.0 179.9973 110.0 211.0347 120.0 212.0462 230.0 226.032 110.0 227.0332 580.0 243.0193 300.0 245.0431 230.0 254.0172 180.0 255.0253 1400.0 256.0257 210.0 271.0233 2200.0 272.0232 590.0 284.0191 180.0 300.0239 4900.0 301.0261 1400.0 302.0332 360.0 315.0489 250.0 END IONS BEGIN IONS SCANS=312 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=313 PEPMASS=549.0902 CHARGE=-1 COLLISION_ENERGY=0.0 72.9901 140.0 109.0276 100.0 119.0128 120.0 121.0274 400.0 135.0432 190.0 150.9979 290.0 151.0083 890.0 163.0009 170.0 168.1054 130.0 175.0099 120.0 178.9988 400.0 209.0486 150.0 211.0389 300.0 243.0206 450.0 243.0255 170.0 244.0332 270.0 247.072 230.0 255.0318 2400.0 256.0276 640.0 271.0245 4100.0 272.0365 580.0 273.0367 200.0 283.0349 250.0 300.0292 13000.0 301.0343 4800.0 301.1487 150.0 301.1874 150.0 302.0356 1600.0 303.0504 120.0 353.0909 100.0 463.0917 130.0 464.0989 110.0 872.6505 110.0 END IONS BEGIN IONS SCANS=314 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=315 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=316 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=317 PEPMASS=257.1388 CHARGE=-1 COLLISION_ENERGY=0.0 106.0369 260.0 134.0329 520.0 135.0437 460.0 171.0987 250.0 END IONS BEGIN IONS SCANS=318 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=319 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=320 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=321 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=322 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=323 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=324 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=325 PEPMASS=719.1607 CHARGE=-1 COLLISION_ENERGY=0.0 72.994 1100.0 73.0149 110.0 109.0372 180.0 123.0472 190.0 133.0279 680.0 135.0454 1100.0 136.0473 260.0 149.0602 300.0 161.0238 20000.0 162.0264 2600.0 163.0284 490.0 179.0335 3000.0 197.0437 5000.0 198.0463 440.0 231.0253 190.0 241.0501 120.0 243.0702 410.0 255.0682 130.0 297.0738 550.0 306.0477 130.0 315.0789 110.0 323.0436 270.0 323.0592 220.0 341.0688 850.0 343.3273 110.0 359.0775 1900.0 360.0789 310.0 360.1373 130.0 476.0969 120.0 END IONS BEGIN IONS SCANS=326 PEPMASS=741.1428 CHARGE=-1 COLLISION_ENERGY=0.0 109.0281 110.0 135.0462 740.0 136.044 170.0 160.2294 150.0 161.0252 1100.0 179.0342 1600.0 180.0331 340.0 197.0447 170.0 198.0439 150.0 201.0134 1700.0 201.1452 160.0 202.0295 210.0 219.0278 1800.0 219.1 170.0 220.0286 300.0 291.0554 110.0 337.0624 260.0 364.0343 140.0 381.0613 2000.0 382.0624 130.0 382.1861 110.0 END IONS BEGIN IONS SCANS=327 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=328 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=329 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=330 PEPMASS=197.0442 CHARGE=-1 COLLISION_ENERGY=0.0 107.0441 100.0 124.0418 200.0 134.0405 130.0 END IONS BEGIN IONS SCANS=331 PEPMASS=359.0766 CHARGE=-1 COLLISION_ENERGY=0.0 72.9955 4300.0 74.0101 110.0 89.0351 150.0 109.0292 470.0 123.0468 2500.0 133.0308 6500.0 134.0368 1900.0 135.0468 5900.0 136.0497 660.0 151.0438 440.0 151.0936 140.0 161.0262 8100.0 161.1411 630.0 162.0285 870.0 179.0358 1300.0 END IONS BEGIN IONS SCANS=332 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=333 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=334 PEPMASS=161.0235 CHARGE=-1 COLLISION_ENERGY=0.0 77.0384 600.0 89.0367 390.0 104.0246 180.0 105.0298 200.0 132.0214 1200.0 133.0261 2800.0 133.0776 190.0 134.0272 760.0 END IONS BEGIN IONS SCANS=335 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=336 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=337 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=338 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=339 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=340 PEPMASS=719.1626 CHARGE=-1 COLLISION_ENERGY=0.0 72.9945 440.0 73.0286 120.0 107.0568 140.0 109.0283 240.0 123.0481 110.0 134.0325 120.0 135.0405 290.0 161.0228 15000.0 161.1392 990.0 162.0259 2200.0 179.0345 1600.0 197.0439 4600.0 198.0444 370.0 205.0549 200.0 243.0618 420.0 271.097 110.0 297.0824 240.0 341.0688 270.0 359.0789 520.0 360.0793 190.0 END IONS BEGIN IONS SCANS=341 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=342 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=343 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=344 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=345 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=346 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=347 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=348 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=349 PEPMASS=717.1509 CHARGE=-1 COLLISION_ENERGY=0.0 68.2802 250.0 72.9937 3700.0 77.0388 130.0 79.0536 260.0 123.0452 1300.0 132.0196 340.0 133.029 5000.0 133.1329 310.0 135.0437 4800.0 136.0472 440.0 151.0387 4100.0 161.0228 56000.0 161.1381 3700.0 162.027 4700.0 179.034 9700.0 197.0446 18000.0 227.0236 180.0 241.1099 100.0 243.0641 770.0 244.0735 200.0 269.0782 420.0 270.0693 120.0 285.0773 170.0 293.0548 130.0 295.0579 380.0 298.0726 180.0 313.0585 280.0 314.0574 190.0 321.0491 290.0 339.0384 300.0 340.0504 190.0 341.0643 500.0 359.0722 1800.0 359.0798 790.0 359.1558 180.0 360.0876 320.0 361.559 120.0 362.694 110.0 END IONS BEGIN IONS SCANS=350 PEPMASS=197.0455 CHARGE=-1 COLLISION_ENERGY=0.0 72.9928 720.0 73.3752 110.0 105.0347 270.0 107.05 240.0 123.0438 950.0 124.0458 290.0 134.0312 280.0 135.0445 990.0 366.3117 160.0 905.8299 110.0 END IONS BEGIN IONS SCANS=351 PEPMASS=395.0544 CHARGE=-1 COLLISION_ENERGY=0.0 72.9938 2500.0 77.0383 130.0 123.0381 220.0 123.0444 930.0 133.0284 1400.0 134.031 320.0 135.0449 2800.0 136.0479 220.0 161.0236 16000.0 161.1401 380.0 162.0252 1100.0 162.0292 920.0 179.0344 2400.0 197.0443 6100.0 200.0392 110.0 359.0782 400.0 360.0845 200.0 362.0976 100.0 676.5422 160.0 END IONS BEGIN IONS SCANS=352 PEPMASS=505.1005 CHARGE=-1 COLLISION_ENERGY=0.0 69.0697 120.0 175.0529 110.0 227.0168 120.0 271.0264 240.0 272.0206 140.0 300.0242 2400.0 301.0332 1300.0 302.0303 280.0 445.0822 280.0 446.0702 180.0 681.7181 100.0 END IONS BEGIN IONS SCANS=353 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=354 PEPMASS=161.0243 CHARGE=-1 COLLISION_ENERGY=0.0 65.0045 140.0 89.0085 180.0 104.0325 150.0 132.0215 230.0 133.0361 160.0 END IONS BEGIN IONS SCANS=355 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=356 PEPMASS=359.0778 CHARGE=-1 COLLISION_ENERGY=0.0 65.0376 160.0 72.9927 7100.0 74.9963 330.0 77.0405 270.0 89.0374 190.0 95.0523 210.0 123.0427 5100.0 132.0186 940.0 133.0262 13000.0 134.0316 1400.0 135.0418 11000.0 136.0462 1800.0 151.0342 760.0 160.0073 520.0 161.0204 12000.0 161.1355 720.0 162.026 1800.0 179.0317 1700.0 388.1831 120.0 END IONS BEGIN IONS SCANS=357 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=358 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=359 PEPMASS=555.1157 CHARGE=-1 COLLISION_ENERGY=0.0 72.9937 1100.0 113.0234 270.0 123.0455 170.0 134.0454 120.0 135.0443 4500.0 136.0477 340.0 136.0533 260.0 151.0364 200.0 159.0458 190.0 161.0231 580.0 179.0348 1900.0 197.0444 1600.0 198.0513 360.0 223.0821 120.0 241.0951 150.0 242.0979 120.0 252.0672 120.0 268.0757 120.0 269.0859 670.0 273.0981 110.0 295.0565 440.0 313.0617 340.0 313.0686 120.0 331.0793 170.0 358.1202 160.0 359.0894 120.0 449.1249 610.0 450.1257 230.0 END IONS BEGIN IONS SCANS=360 PEPMASS=197.0455 CHARGE=-1 COLLISION_ENERGY=0.0 72.9946 980.0 73.4636 140.0 79.0532 260.0 109.032 100.0 123.0448 1500.0 124.0489 110.0 134.0385 360.0 135.0439 2900.0 136.0464 470.0 151.0356 100.0 392.5979 160.0 END IONS BEGIN IONS SCANS=361 PEPMASS=359.0758 CHARGE=-1 COLLISION_ENERGY=0.0 72.9925 920.0 75.0083 250.0 123.0395 170.0 135.0417 440.0 136.05 160.0 161.0212 8700.0 162.0254 1700.0 162.1198 130.0 179.0326 1400.0 197.0433 2600.0 198.0515 610.0 648.8014 170.0 END IONS BEGIN IONS SCANS=362 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=363 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=364 PEPMASS=555.1136 CHARGE=-1 COLLISION_ENERGY=0.0 72.9903 1000.0 123.0415 390.0 133.0262 200.0 135.0427 2700.0 135.1473 100.0 135.1791 120.0 161.0178 410.0 162.0232 160.0 179.0309 1200.0 180.0354 120.0 181.0374 120.0 197.0388 950.0 221.0643 110.0 223.0737 210.0 224.0781 220.0 226.0972 200.0 269.0818 160.0 313.0716 120.0 END IONS BEGIN IONS SCANS=365 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=366 PEPMASS=719.1622 CHARGE=-1 COLLISION_ENERGY=0.0 72.9955 930.0 123.0521 190.0 133.0296 330.0 135.0499 820.0 136.0555 100.0 161.0279 16000.0 161.1439 1000.0 162.0329 990.0 179.0405 1700.0 197.0499 6300.0 198.0472 450.0 282.0648 120.0 341.0856 130.0 359.0872 1100.0 359.1373 290.0 359.2328 100.0 361.0892 150.0 END IONS BEGIN IONS SCANS=367 PEPMASS=527.1194 CHARGE=-1 COLLISION_ENERGY=0.0 72.9911 530.0 123.0409 490.0 124.0425 220.0 134.0306 140.0 134.8774 210.0 135.0427 1500.0 136.0468 180.0 179.0315 610.0 179.0757 170.0 180.0325 350.0 184.0369 120.0 211.0788 110.0 213.0899 150.0 216.1048 120.0 223.0678 240.0 241.0791 1000.0 242.0768 140.0 275.7595 110.0 795.2728 250.0 END IONS BEGIN IONS SCANS=368 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=369 PEPMASS=741.14 CHARGE=-1 COLLISION_ENERGY=0.0 81.0313 110.0 135.0483 220.0 150.036 110.0 179.03 780.0 179.0376 820.0 180.0289 190.0 180.0353 180.0 197.0426 580.0 201.0077 320.0 201.0138 430.0 201.1052 110.0 219.0241 400.0 219.0286 390.0 360.0751 160.0 381.0573 7200.0 381.1749 200.0 382.0651 1400.0 383.0577 160.0 383.0754 190.0 418.0743 260.0 515.0765 190.0 562.1058 170.0 579.1081 580.0 580.0961 180.0 580.1267 130.0 END IONS BEGIN IONS SCANS=370 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=371 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=372 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=373 PEPMASS=395.0527 CHARGE=-1 COLLISION_ENERGY=0.0 72.9932 5000.0 73.0363 260.0 73.9999 150.0 74.9974 190.0 78.0471 110.0 91.5974 200.0 107.052 400.0 123.0458 2400.0 124.049 280.0 133.029 4400.0 135.0458 5500.0 136.0527 400.0 161.0237 24000.0 162.0295 2000.0 179.0342 2200.0 197.0447 5500.0 197.6862 330.0 198.0447 490.0 359.0769 960.0 360.0728 110.0 END IONS BEGIN IONS SCANS=374 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=375 PEPMASS=733.195 CHARGE=-1 COLLISION_ENERGY=0.0 71.0155 220.0 73.0298 150.0 101.0249 430.0 109.0274 250.0 113.0201 200.0 125.0203 260.0 133.0358 140.0 135.0477 330.0 161.0255 230.0 161.0584 110.0 195.0324 140.0 229.0081 300.0 229.05 120.0 243.0298 730.0 265.0575 120.0 280.0758 500.0 281.0742 430.0 282.0914 430.0 295.0989 330.0 297.117 240.0 306.0443 190.0 323.0877 630.0 326.0816 380.0 339.0875 360.0 341.1047 650.0 349.0702 530.0 350.0681 140.0 366.0649 110.0 367.081 340.0 368.0771 170.0 393.1338 180.0 395.1073 110.0 409.0886 120.0 426.8249 100.0 467.1325 190.0 468.1356 110.0 689.2412 110.0 END IONS BEGIN IONS SCANS=376 PEPMASS=769.1729 CHARGE=-1 COLLISION_ENERGY=0.0 75.0096 100.0 95.0138 130.0 101.0232 140.0 123.0452 120.0 135.0383 140.0 161.0151 350.0 165.0128 180.0 173.0589 180.0 179.0415 300.0 200.0058 150.0 203.0557 110.0 229.0288 110.0 241.0464 130.0 243.027 710.0 244.0292 230.0 280.0706 220.0 281.0867 300.0 282.0878 200.0 294.0906 160.0 295.0922 370.0 297.1105 140.0 323.0897 640.0 325.0667 110.0 327.0153 130.0 339.0779 630.0 341.0993 1100.0 349.0704 330.0 351.0481 160.0 366.0663 130.0 367.0857 780.0 368.0809 320.0 409.371 110.0 411.9879 380.0 413.9994 240.0 423.1056 140.0 467.1308 360.0 469.1187 130.0 483.1163 130.0 491.1037 160.0 511.1323 140.0 512.1309 200.0 616.1765 110.0 647.1854 220.0 689.2065 130.0 690.2035 180.0 733.1817 440.0 734.1933 450.0 END IONS BEGIN IONS SCANS=377 PEPMASS=431.1913 CHARGE=-1 COLLISION_ENERGY=0.0 89.0259 380.0 99.0439 290.0 100.0485 260.0 101.0233 160.0 161.0214 110.0 173.1301 100.0 196.9726 130.0 207.1346 400.0 210.0569 100.0 225.9567 110.0 269.053 100.0 END IONS BEGIN IONS SCANS=378 PEPMASS=541.1339 CHARGE=-1 COLLISION_ENERGY=0.0 72.9931 300.0 93.0286 190.0 108.0155 130.0 109.0291 360.0 135.0453 1200.0 136.0461 130.0 137.0296 290.0 145.0326 190.0 174.0306 200.0 177.0514 110.0 179.0297 400.0 193.0474 200.0 197.039 260.0 205.0512 180.0 223.0725 310.0 226.0594 210.0 240.0729 170.0 258.0784 280.0 267.059 410.0 268.058 180.0 298.058 180.0 320.0966 130.0 END IONS BEGIN IONS SCANS=379 PEPMASS=527.1188 CHARGE=-1 COLLISION_ENERGY=0.0 72.9942 970.0 96.958 110.0 108.0239 180.0 123.0434 360.0 131.0472 170.0 135.0444 3800.0 135.1507 150.0 136.046 720.0 153.0593 140.0 161.0644 170.0 179.0339 2000.0 185.0622 260.0 187.071 460.0 197.0423 510.0 213.0848 190.0 213.0893 170.0 215.104 610.0 239.0722 560.0 241.0838 1900.0 242.0887 1000.0 252.1635 100.0 267.0663 180.0 285.0725 300.0 302.074 200.0 END IONS BEGIN IONS SCANS=380 PEPMASS=953.2694 CHARGE=-1 COLLISION_ENERGY=0.0 101.0213 160.0 102.9522 200.0 119.0515 140.0 145.0278 920.0 161.0419 350.0 163.0359 680.0 163.074 130.0 205.0448 130.0 221.0642 210.0 225.0433 170.0 243.0278 530.0 251.0643 180.0 265.0607 240.0 276.0349 140.0 285.0192 130.0 293.0914 250.0 297.0757 210.0 309.0686 260.0 311.0854 280.0 319.0679 630.0 323.0517 180.0 337.0755 400.0 338.0812 240.0 359.0684 100.0 407.0989 110.0 409.0962 130.0 452.1316 180.0 463.0556 230.0 469.1391 1200.0 469.3263 110.0 470.1271 230.0 482.1233 150.0 567.1085 100.0 585.1483 130.0 603.1557 150.0 661.1828 200.0 720.3191 120.0 763.2218 920.0 764.2232 920.0 764.2914 470.0 765.2486 340.0 807.2137 1300.0 808.2059 1200.0 809.2348 140.0 END IONS BEGIN IONS SCANS=381 PEPMASS=954.2723 CHARGE=-1 COLLISION_ENERGY=0.0 145.025 140.0 163.0485 140.0 482.1096 140.0 701.2119 100.0 752.1057 150.0 764.2379 180.0 765.2048 150.0 807.2079 180.0 808.2158 1200.0 808.3721 210.0 809.2255 400.0 809.9275 130.0 END IONS BEGIN IONS SCANS=382 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=383 PEPMASS=983.2816 CHARGE=-1 COLLISION_ENERGY=0.0 81.0325 150.0 101.0237 110.0 113.0231 210.0 117.0182 120.0 119.0474 360.0 145.0273 1300.0 163.0384 1200.0 229.01 210.0 235.066 110.0 243.0287 320.0 265.0709 170.0 281.0819 200.0 307.0753 310.0 307.148 190.0 323.0957 200.0 323.9695 170.0 339.101 250.0 349.0651 380.0 363.0825 120.0 367.0817 1900.0 367.2077 120.0 367.2567 100.0 368.0833 210.0 437.1155 150.0 467.1324 190.0 469.1375 1700.0 470.1377 450.0 487.1265 180.0 629.1788 290.0 793.2255 1800.0 793.3268 280.0 793.4137 150.0 794.2481 700.0 795.2374 300.0 795.3239 120.0 809.2353 230.0 810.2154 180.0 837.2192 1700.0 838.2093 1200.0 838.4598 150.0 839.2218 370.0 END IONS BEGIN IONS SCANS=384 PEPMASS=984.2844 CHARGE=-1 COLLISION_ENERGY=0.0 89.0257 160.0 118.0361 260.0 145.0326 680.0 146.0318 270.0 163.044 400.0 205.0483 140.0 235.0607 140.0 243.0423 170.0 244.0374 170.0 270.0887 210.0 308.1069 110.0 339.1074 100.0 341.0249 170.0 349.0627 200.0 352.0643 120.0 361.0873 110.0 365.1123 110.0 367.0774 630.0 368.0826 490.0 397.092 110.0 405.1664 100.0 410.0896 100.0 469.1362 970.0 470.1388 580.0 511.1333 100.0 523.9835 110.0 629.1906 210.0 692.1865 120.0 714.2045 140.0 778.192 100.0 793.2337 340.0 794.2309 1100.0 795.2029 130.0 795.2842 180.0 812.2519 110.0 817.0891 190.0 837.2365 180.0 838.2326 1200.0 839.231 450.0 839.4579 110.0 899.3823 120.0 END IONS BEGIN IONS SCANS=385 PEPMASS=533.0938 CHARGE=-1 COLLISION_ENERGY=0.0 78.958 140.0 101.0557 140.0 107.0128 110.0 109.0254 310.0 121.0306 200.0 135.0392 290.0 135.0446 180.0 152.0133 230.0 163.0047 260.0 163.0719 180.0 173.0554 250.0 179.0306 250.0 199.0556 220.0 211.0284 170.0 227.0347 1800.0 228.0438 150.0 229.0439 240.0 229.0488 1300.0 239.0357 350.0 255.0286 4100.0 256.0354 680.0 257.041 1100.0 284.0325 12000.0 285.038 9400.0 286.0434 1400.0 307.0474 220.0 307.0672 170.0 308.0514 230.0 309.0702 120.0 310.0721 110.0 337.0924 160.0 354.0265 110.0 364.4174 160.0 786.8576 130.0 END IONS BEGIN IONS SCANS=386 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=387 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=388 PEPMASS=511.1201 CHARGE=-1 COLLISION_ENERGY=0.0 72.9905 340.0 107.05 110.0 124.0479 140.0 135.0438 1000.0 138.8292 130.0 153.0171 180.0 184.0504 260.0 197.0435 400.0 200.0465 250.0 225.0914 220.0 240.0652 100.0 241.0812 790.0 242.0846 420.0 251.0708 390.0 269.0784 730.0 270.0786 130.0 284.0255 320.0 286.0323 280.0 287.0912 940.0 END IONS BEGIN IONS SCANS=389 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=390 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=391 PEPMASS=493.1143 CHARGE=-1 COLLISION_ENERGY=0.0 72.9915 120.0 81.0369 140.0 109.0293 2200.0 109.105 110.0 110.0379 340.0 121.0293 370.0 135.0466 390.0 150.0184 250.0 158.0385 220.0 159.0447 350.0 179.0364 300.0 185.0217 1400.0 186.0303 850.0 203.0442 270.0 225.0551 130.0 226.0644 110.0 235.043 140.0 256.036 140.0 270.0873 180.0 277.0517 160.0 278.0602 110.0 293.0348 170.0 295.0603 300.0 END IONS BEGIN IONS SCANS=392 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=393 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=394 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=395 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=396 PEPMASS=533.0888 CHARGE=-1 COLLISION_ENERGY=0.0 109.0258 140.0 133.0223 100.0 164.0737 100.0 185.0218 130.0 255.0248 260.0 284.0258 1300.0 285.0361 3600.0 286.0348 870.0 286.1385 210.0 293.0389 480.0 489.0937 3300.0 489.9904 140.0 490.0988 960.0 491.0989 400.0 492.9822 130.0 END IONS BEGIN IONS SCANS=397 PEPMASS=533.0903 CHARGE=-1 COLLISION_ENERGY=0.0 109.0243 150.0 110.0412 120.0 141.0696 120.0 150.9929 150.0 171.0466 190.0 173.0583 160.0 179.0325 140.0 185.0236 320.0 185.0651 180.0 227.0292 120.0 229.054 440.0 241.0526 250.0 255.0276 2200.0 256.0426 510.0 257.0538 330.0 284.0334 4100.0 285.0421 3000.0 286.0469 470.0 362.2122 110.0 END IONS BEGIN IONS SCANS=398 PEPMASS=509.1057 CHARGE=-1 COLLISION_ENERGY=0.0 72.9941 1500.0 73.0339 180.0 73.076 100.0 75.011 110.0 77.039 100.0 93.0321 190.0 107.0362 240.0 116.2083 270.0 123.0454 730.0 134.0322 240.0 135.0452 7100.0 136.0432 190.0 151.0042 350.0 179.0345 1200.0 185.0613 400.0 185.0991 310.0 197.0427 460.0 198.0639 490.0 211.0764 700.0 225.0871 380.0 239.072 1000.0 240.0734 1000.0 241.0884 1300.0 242.0905 440.0 251.073 2000.0 252.0707 900.0 269.0828 1800.0 284.0331 1200.0 285.0434 830.0 287.0926 2800.0 307.0201 250.0 313.0763 140.0 332.0802 100.0 429.0885 120.0 END IONS BEGIN IONS SCANS=399 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=400 PEPMASS=493.112 CHARGE=-1 COLLISION_ENERGY=0.0 72.9942 190.0 94.0377 180.0 109.0276 1700.0 109.081 160.0 109.127 100.0 123.0472 200.0 135.0398 250.0 144.0482 190.0 159.0453 230.0 160.0436 270.0 173.0227 440.0 185.0242 1700.0 186.0258 1300.0 188.0275 170.0 254.044 180.0 267.0569 170.0 277.0489 160.0 277.9684 140.0 295.0506 460.0 295.0892 150.0 END IONS BEGIN IONS SCANS=401 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=402 PEPMASS=511.1197 CHARGE=-1 COLLISION_ENERGY=0.0 72.9925 440.0 97.0386 140.0 123.0438 370.0 135.0444 1500.0 136.0464 260.0 179.0289 350.0 185.0555 100.0 186.062 210.0 197.0474 120.0 214.0924 180.0 223.077 180.0 229.0592 110.0 239.07 270.0 240.0683 110.0 241.0955 150.0 251.0682 1100.0 269.0818 450.0 270.0819 220.0 285.0375 260.0 287.0962 330.0 299.0453 140.0 307.0183 110.0 END IONS BEGIN IONS SCANS=403 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=404 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=405 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=406 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=407 PEPMASS=493.1117 CHARGE=-1 COLLISION_ENERGY=0.0 65.0452 160.0 72.9935 740.0 109.0281 2500.0 109.1224 150.0 121.0302 160.0 123.0434 290.0 135.0396 760.0 158.0325 230.0 159.0407 560.0 173.0232 150.0 179.0374 280.0 185.0189 2300.0 186.0303 830.0 249.0516 200.0 251.0654 410.0 254.0549 180.0 255.0815 140.0 277.0454 270.0 294.0437 150.0 295.0564 630.0 END IONS BEGIN IONS SCANS=408 PEPMASS=535.0864 CHARGE=-1 COLLISION_ENERGY=0.0 72.9995 140.0 105.0329 140.0 109.0285 1000.0 110.0302 390.0 123.0467 290.0 135.0044 100.0 135.0455 670.0 151.0368 160.0 157.0871 180.0 159.0344 160.0 173.0226 280.0 185.0224 400.0 194.0682 180.0 219.035 210.0 220.0487 260.0 237.0527 190.0 247.0325 170.0 248.0431 260.0 249.0529 240.0 265.0502 610.0 267.0642 740.0 276.0364 340.0 293.0392 1200.0 294.0465 400.0 295.0605 490.0 306.105 130.0 307.1544 120.0 346.5056 110.0 575.4331 140.0 END IONS BEGIN IONS SCANS=409 PEPMASS=559.084 CHARGE=-1 COLLISION_ENERGY=0.0 71.0097 260.0 101.0232 180.0 108.0187 160.0 109.0278 3500.0 135.047 360.0 146.0365 330.0 147.0413 1200.0 159.0397 1000.0 159.0452 960.0 160.0475 380.0 173.0199 290.0 185.0249 630.0 186.0343 350.0 200.0895 100.0 219.0228 370.0 220.0187 190.0 225.0134 290.0 240.1028 200.0 267.0528 280.0 268.0714 500.0 291.0628 7000.0 292.0597 1200.0 292.072 810.0 295.0552 340.0 313.0439 170.0 325.1987 160.0 335.0496 960.0 340.0081 130.0 379.0285 190.0 395.5578 180.0 462.6968 110.0 END IONS BEGIN IONS SCANS=410 PEPMASS=535.2674 CHARGE=-1 COLLISION_ENERGY=0.0 72.9913 380.0 91.0237 230.0 109.0308 230.0 123.0393 110.0 135.0498 340.0 147.042 110.0 149.0535 460.0 157.0302 110.0 173.2877 110.0 179.038 110.0 185.0169 460.0 253.0378 170.0 267.063 150.0 300.0078 170.0 END IONS BEGIN IONS SCANS=411 PEPMASS=489.1044 CHARGE=-1 COLLISION_ENERGY=0.0 109.0316 100.0 135.0382 190.0 151.0017 170.0 157.0283 170.0 167.1788 110.0 185.0165 130.0 187.0357 130.0 211.0487 310.0 220.0493 200.0 227.0305 2300.0 228.0382 350.0 229.0494 330.0 239.0375 230.0 255.0297 3500.0 256.0293 940.0 257.0404 540.0 284.0344 2600.0 285.0367 990.0 286.0415 450.0 END IONS BEGIN IONS SCANS=412 PEPMASS=573.1246 CHARGE=-1 COLLISION_ENERGY=0.0 93.0715 150.0 118.0361 190.0 135.0386 170.0 191.087 140.0 197.0512 170.0 219.0566 110.0 227.0308 530.0 255.0251 1000.0 256.0243 240.0 284.0254 970.0 285.0347 1400.0 286.0374 180.0 287.0378 200.0 322.9945 120.0 323.1844 100.0 394.0132 130.0 445.035 110.0 END IONS BEGIN IONS SCANS=413 PEPMASS=557.0929 CHARGE=-1 COLLISION_ENERGY=0.0 150.9996 110.0 161.0263 110.0 255.0367 130.0 255.1582 110.0 284.0309 470.0 284.0724 150.0 285.0386 270.0 291.0629 400.0 335.0527 250.0 335.1174 110.0 339.0451 200.0 354.0141 120.0 430.0448 110.0 447.0838 130.0 466.9801 110.0 470.0614 150.0 489.1069 1800.0 489.3053 150.0 489.4033 110.0 490.1063 720.0 515.0912 240.0 519.3312 190.0 521.3554 260.0 522.3372 130.0 924.2127 130.0 END IONS BEGIN IONS SCANS=414 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=415 PEPMASS=547.0631 CHARGE=-1 COLLISION_ENERGY=0.0 60.0186 110.0 109.0264 270.0 146.0561 140.0 226.0604 150.0 227.0326 400.0 236.1245 130.0 245.0732 140.0 245.1849 130.0 247.0332 150.0 255.0301 840.0 256.0348 290.0 278.1008 180.0 284.0327 2600.0 285.0361 1500.0 286.037 150.0 306.103 200.0 343.0013 200.0 344.0524 110.0 412.0521 100.0 489.109 290.0 490.1069 110.0 END IONS BEGIN IONS SCANS=416 PEPMASS=489.1037 CHARGE=-1 COLLISION_ENERGY=0.0 65.0028 210.0 83.0153 160.0 211.0399 220.0 227.0345 850.0 228.0409 180.0 229.0414 230.0 255.0285 4000.0 256.0284 1200.0 257.0429 380.0 260.0638 240.0 284.0326 3000.0 285.039 1000.0 END IONS BEGIN IONS SCANS=417 PEPMASS=573.1255 CHARGE=-1 COLLISION_ENERGY=0.0 69.0289 120.0 99.0118 100.0 112.9799 200.0 125.0288 180.0 143.0303 140.0 181.1253 110.0 185.0291 190.0 227.0289 190.0 228.0338 180.0 229.0478 350.0 255.0239 1000.0 256.0376 170.0 284.0285 1900.0 285.0373 1100.0 285.0861 200.0 286.0366 520.0 323.0572 170.0 327.0393 120.0 430.0689 120.0 448.1005 110.0 END IONS BEGIN IONS SCANS=418 PEPMASS=343.0823 CHARGE=-1 COLLISION_ENERGY=0.0 72.9934 800.0 79.0521 110.0 117.0357 640.0 123.0424 420.0 133.0301 990.0 134.0311 340.0 135.0428 1100.0 145.0274 460.0 161.0213 740.0 163.0426 500.0 164.0417 220.0 181.0431 150.0 210.0638 160.0 END IONS BEGIN IONS SCANS=419 PEPMASS=343.0823 CHARGE=-1 COLLISION_ENERGY=0.0 72.9924 1100.0 73.0197 120.0 79.053 250.0 89.0404 300.0 117.0323 710.0 119.0501 1300.0 133.0273 4400.0 134.034 580.0 135.0422 3200.0 145.0304 610.0 151.0405 130.0 157.2026 120.0 161.0259 1700.0 163.037 940.0 163.1121 110.0 181.0401 250.0 END IONS BEGIN IONS SCANS=420 PEPMASS=547.1107 CHARGE=-1 COLLISION_ENERGY=0.0 92.9259 240.0 121.0329 180.0 135.044 330.0 163.0413 240.0 187.0726 260.0 200.0057 130.0 208.0481 180.0 227.0301 530.0 228.0394 200.0 255.0229 1100.0 256.0351 300.0 257.0424 690.0 284.0306 2100.0 285.036 1500.0 286.0464 580.0 309.0432 390.0 309.1202 130.0 313.06 100.0 333.0078 130.0 401.0626 110.0 503.0186 130.0 END IONS BEGIN IONS SCANS=421 PEPMASS=373.0934 CHARGE=-1 COLLISION_ENERGY=0.0 72.9962 450.0 109.0289 100.0 135.045 1700.0 135.0771 440.0 136.0553 110.0 149.0162 170.0 160.0122 510.0 161.0224 240.0 175.0377 1500.0 179.0307 430.0 197.0435 920.0 198.0496 200.0 804.0847 140.0 END IONS BEGIN IONS SCANS=422 PEPMASS=489.1046 CHARGE=-1 COLLISION_ENERGY=0.0 83.0116 160.0 199.0389 120.0 203.9651 110.0 227.0332 890.0 228.0438 160.0 229.0473 230.0 237.7498 100.0 255.0313 1100.0 256.0303 460.0 257.0442 250.0 284.0289 1200.0 285.0348 1100.0 286.0448 440.0 END IONS BEGIN IONS SCANS=423 PEPMASS=609.1264 CHARGE=-1 COLLISION_ENERGY=0.0 97.0329 210.0 135.0598 100.0 151.0018 110.0 161.0197 480.0 179.0272 400.0 237.1033 120.0 239.0196 160.0 255.0272 210.0 257.0435 380.0 284.0317 760.0 285.0452 1600.0 285.8543 140.0 287.0485 210.0 300.0478 130.0 301.0341 100.0 376.9956 120.0 381.1422 110.0 449.0767 120.0 END IONS BEGIN IONS SCANS=424 PEPMASS=373.0928 CHARGE=-1 COLLISION_ENERGY=0.0 72.9934 580.0 73.9963 180.0 85.0281 150.0 123.0405 290.0 132.0203 250.0 134.0339 470.0 135.0432 2500.0 136.0434 440.0 137.0427 170.0 151.3534 110.0 160.0161 950.0 169.0653 150.0 179.0327 160.0 189.6388 120.0 193.0367 200.0 END IONS BEGIN IONS SCANS=425 PEPMASS=409.0701 CHARGE=-1 COLLISION_ENERGY=0.0 72.9942 650.0 73.0441 120.0 73.992 280.0 109.0259 280.0 123.0419 200.0 132.0209 190.0 134.037 390.0 135.0451 3200.0 136.0512 350.0 160.0143 1400.0 161.0227 480.0 161.0531 170.0 179.0368 720.0 180.039 340.0 197.0468 150.0 272.7994 150.0 END IONS BEGIN IONS SCANS=426 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=427 PEPMASS=739.1274 CHARGE=-1 COLLISION_ENERGY=0.0 147.0395 150.0 219.0172 160.0 291.0598 320.0 295.054 210.0 321.0361 220.0 335.0555 450.0 336.055 120.0 337.0524 210.0 339.0593 140.0 379.0451 140.0 417.094 120.0 514.0592 170.0 515.0981 1100.0 515.212 100.0 516.1005 470.0 517.0844 260.0 541.0652 290.0 559.0878 1500.0 560.0909 390.0 561.0941 190.0 600.9767 150.0 617.1664 150.0 695.1369 310.0 696.1666 120.0 END IONS BEGIN IONS SCANS=428 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=429 PEPMASS=715.1295 CHARGE=-1 COLLISION_ENERGY=0.0 72.9935 110.0 107.0198 150.0 109.029 1800.0 123.0395 410.0 124.9326 210.0 135.042 870.0 149.0214 200.0 159.0471 220.0 179.0301 460.0 185.0234 3500.0 186.0268 1200.0 197.0404 510.0 198.0496 390.0 203.0321 260.0 220.0512 320.0 229.0123 470.0 238.0248 240.0 239.0704 160.0 249.0565 540.0 277.049 2000.0 279.0261 2000.0 280.037 770.0 293.0443 2100.0 295.059 5300.0 296.063 860.0 313.0721 420.0 319.0267 480.0 321.0381 27000.0 322.0431 3700.0 339.0489 9300.0 340.0562 940.0 364.0817 200.0 434.0183 150.0 519.081 370.0 593.1823 130.0 665.2012 140.0 END IONS BEGIN IONS SCANS=430 PEPMASS=739.1259 CHARGE=-1 COLLISION_ENERGY=0.0 81.0294 130.0 97.0043 270.0 109.0273 110.0 109.0318 310.0 123.0422 190.0 147.0454 110.0 157.0261 120.0 159.0384 230.0 180.0307 130.0 185.0216 730.0 186.0246 320.0 194.6639 180.0 210.022 150.0 219.0252 240.0 220.0349 160.0 225.0151 150.0 232.0274 220.0 269.0829 250.0 291.0618 3700.0 292.0598 660.0 292.0665 830.0 295.0644 620.0 296.0581 300.0 314.074 300.0 317.0385 600.0 321.0357 440.0 335.051 4900.0 336.0501 360.0 336.0583 800.0 361.0278 250.0 361.0401 230.0 365.0553 210.0 379.034 800.0 379.0432 260.0 380.0377 200.0 403.0174 140.0 447.0781 120.0 472.1058 300.0 515.0911 1300.0 516.0837 170.0 516.1042 200.0 559.0691 130.0 559.1086 210.0 640.0666 140.0 710.1929 210.0 END IONS BEGIN IONS SCANS=431 PEPMASS=671.1394 CHARGE=-1 COLLISION_ENERGY=0.0 109.0341 190.0 110.0339 110.0 112.0426 180.0 151.0439 130.0 161.0234 150.0 185.019 510.0 185.9093 150.0 249.0538 180.0 275.0573 150.0 277.0439 450.0 279.0212 160.0 293.0444 730.0 295.0568 480.0 296.0629 110.0 321.0397 2600.0 321.2031 150.0 322.0501 390.0 323.0402 170.0 339.0518 850.0 340.0485 260.0 354.0596 160.0 440.008 110.0 END IONS BEGIN IONS SCANS=432 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=433 PEPMASS=740.1294 CHARGE=-1 COLLISION_ENERGY=0.0 109.0262 230.0 131.0488 210.0 135.0432 320.0 147.0448 210.0 159.0425 320.0 173.0116 120.0 186.0266 220.0 267.0616 230.0 291.0617 730.0 291.1184 140.0 292.0618 430.0 295.057 590.0 295.1588 100.0 317.0248 130.0 321.0469 150.0 335.0588 660.0 336.0612 600.0 363.0297 170.0 379.0373 260.0 381.053 140.0 471.0398 150.0 515.0919 140.0 516.1065 240.0 529.061 110.0 561.0808 270.0 588.4526 130.0 END IONS BEGIN IONS SCANS=434 PEPMASS=717.1428 CHARGE=-1 COLLISION_ENERGY=0.0 109.0294 190.0 135.0391 150.0 135.049 120.0 173.0214 170.0 179.0306 120.0 185.021 750.0 186.0302 480.0 197.0418 100.0 237.0444 100.0 249.0558 130.0 277.0484 560.0 279.0276 390.0 293.0481 400.0 295.048 220.0 295.058 810.0 296.0561 280.0 309.041 150.0 321.0405 7600.0 322.0428 1100.0 323.0437 230.0 339.048 1700.0 340.0594 210.0 397.1333 120.0 493.1044 320.0 519.0892 3600.0 520.0985 1200.0 520.6053 100.0 521.1097 270.0 537.1046 110.0 540.2882 110.0 774.111 190.0 END IONS BEGIN IONS SCANS=435 PEPMASS=521.1287 CHARGE=-1 COLLISION_ENERGY=0.0 205.0486 160.0 286.0069 580.0 311.0125 170.0 329.025 2500.0 343.0338 360.0 344.0498 3100.0 345.0515 630.0 346.0648 170.0 359.0688 170.0 360.0705 170.0 948.2761 130.0 END IONS BEGIN IONS SCANS=436 PEPMASS=491.0973 CHARGE=-1 COLLISION_ENERGY=0.0 72.0143 100.0 72.9928 1400.0 73.0241 120.0 84.7268 210.0 109.0274 470.0 135.0441 5800.0 135.1036 230.0 136.0468 350.0 136.0521 220.0 145.0269 180.0 158.657 160.0 159.0409 480.0 174.0219 260.0 179.0283 540.0 185.024 650.0 197.0451 310.0 203.0277 120.0 211.0701 190.0 222.0688 200.0 229.1553 180.0 238.0511 120.0 239.0741 140.0 265.0496 190.0 265.0572 670.0 266.058 240.0 267.0665 5200.0 268.073 820.0 295.0592 310.0 311.0546 11000.0 312.055 1400.0 312.0631 970.0 313.0518 250.0 313.0583 270.0 313.9812 260.0 450.6473 180.0 793.0494 130.0 END IONS BEGIN IONS SCANS=437 PEPMASS=301.0346 CHARGE=-1 COLLISION_ENERGY=0.0 63.0249 240.0 64.9743 160.0 65.0033 380.0 65.9956 130.0 83.0128 490.0 86.9754 360.0 107.012 200.0 109.0277 150.0 117.031 150.0 121.0302 550.0 153.011 110.0 174.0554 130.0 178.9935 120.0 END IONS BEGIN IONS SCANS=438 PEPMASS=515.1177 CHARGE=-1 COLLISION_ENERGY=0.0 71.0163 140.0 111.0791 240.0 135.0404 120.0 156.4487 120.0 177.0125 200.0 183.0432 230.0 227.0368 590.0 228.0354 210.0 230.5324 110.0 233.1217 120.0 244.031 110.0 248.1215 130.0 255.0294 1100.0 255.0736 250.0 256.0259 490.0 257.0413 270.0 284.0273 1600.0 285.0353 580.0 END IONS BEGIN IONS SCANS=439 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=440 PEPMASS=995.2794 CHARGE=-1 COLLISION_ENERGY=0.0 119.0459 390.0 125.0292 110.0 134.0701 110.0 145.0284 1400.0 145.109 110.0 163.0407 230.0 164.0461 120.0 165.0424 110.0 229.002 220.0 243.0254 400.0 244.025 130.0 265.0688 420.0 304.0316 130.0 317.1671 270.0 320.0571 140.0 335.0127 260.0 337.0632 950.0 338.0693 240.0 383.1042 110.0 469.1305 1400.0 469.1984 170.0 470.1266 370.0 479.1859 150.0 481.108 310.0 487.0572 120.0 503.0531 130.0 505.1361 110.0 569.1068 110.0 583.4352 100.0 584.14 160.0 600.1906 130.0 617.1808 160.0 618.1494 130.0 644.1658 210.0 763.2229 1100.0 763.3427 120.0 764.229 380.0 765.2218 240.0 805.2368 110.0 807.2028 820.0 807.3238 150.0 808.2011 360.0 809.2116 120.0 836.2937 110.0 869.0514 100.0 902.2238 130.0 909.2674 140.0 END IONS BEGIN IONS SCANS=441 PEPMASS=551.1195 CHARGE=-1 COLLISION_ENERGY=0.0 72.9945 420.0 109.0294 340.0 135.0442 690.0 137.0215 130.0 151.037 200.0 153.0497 140.0 161.0205 130.0 179.0329 190.0 187.0401 110.0 197.0392 180.0 211.0747 110.0 231.0304 350.0 232.0263 210.0 241.0821 200.0 245.058 120.0 249.0484 130.0 265.0449 140.0 268.0342 140.0 275.0294 150.0 277.0406 220.0 293.0477 330.0 295.0595 300.0 305.0163 140.0 315.0468 220.0 321.0361 400.0 322.0361 380.0 323.0402 260.0 328.993 170.0 360.0412 100.0 405.2318 110.0 END IONS BEGIN IONS SCANS=442 PEPMASS=479.0974 CHARGE=-1 COLLISION_ENERGY=0.0 72.9923 1100.0 73.0195 180.0 84.5704 120.0 123.0464 430.0 123.0946 120.0 135.043 3400.0 135.1415 130.0 161.0174 150.0 169.0639 100.0 179.0345 1100.0 183.0461 380.0 197.0498 330.0 198.0595 230.0 209.0553 190.0 210.0665 190.0 211.0715 2000.0 212.0797 200.0 237.0584 210.0 239.0733 250.0 255.0639 410.0 257.0807 700.0 258.0813 270.0 283.0549 680.0 284.0666 240.0 288.0972 180.0 301.0592 120.0 303.0848 160.0 396.0204 240.0 409.1584 130.0 END IONS BEGIN IONS SCANS=443 PEPMASS=259.1541 CHARGE=-1 COLLISION_ENERGY=0.0 153.8894 120.0 179.8721 140.0 197.1516 890.0 199.1331 1700.0 199.2213 110.0 199.2644 110.0 200.1349 510.0 201.1442 200.0 453.8025 100.0 END IONS BEGIN IONS SCANS=444 PEPMASS=481.113 CHARGE=-1 COLLISION_ENERGY=0.0 72.9948 880.0 107.0491 250.0 123.0394 130.0 131.0471 110.0 135.0435 980.0 136.0473 180.0 137.0639 110.0 179.0354 540.0 197.0396 500.0 215.103 140.0 239.0703 510.0 241.0404 360.0 257.0775 870.0 258.0837 200.0 259.0907 230.0 283.0609 540.0 283.1189 120.0 END IONS BEGIN IONS SCANS=445 PEPMASS=373.0922 CHARGE=-1 COLLISION_ENERGY=0.0 79.0519 160.0 83.0135 150.0 85.0768 100.0 107.0503 320.0 117.0308 260.0 123.0443 170.0 134.0356 510.0 135.0451 5100.0 136.0485 1000.0 161.0226 200.0 165.0252 190.0 179.032 440.0 209.0586 110.0 243.0798 130.0 285.0054 150.0 345.0255 300.0 END IONS BEGIN IONS SCANS=446 PEPMASS=409.0686 CHARGE=-1 COLLISION_ENERGY=0.0 77.0398 100.0 78.9562 190.0 79.0562 150.0 107.0513 280.0 134.0363 1900.0 135.0439 22000.0 135.1042 390.0 135.1518 360.0 136.0482 2000.0 152.0425 200.0 161.0252 1300.0 179.0324 5800.0 180.0351 250.0 180.0423 420.0 181.0304 260.0 204.0677 170.0 282.0099 150.0 283.5862 140.0 END IONS BEGIN IONS SCANS=447 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=448 PEPMASS=345.0605 CHARGE=-1 COLLISION_ENERGY=0.0 65.0063 150.0 95.0106 110.0 109.9987 640.0 121.0258 340.0 122.009 220.0 138.995 190.0 147.0025 170.0 149.0176 580.0 159.0393 160.0 164.9835 270.0 165.9899 300.0 171.0395 390.0 177.9976 150.0 178.9921 250.0 203.0282 410.0 203.0689 100.0 215.0265 130.0 219.0301 100.0 225.0079 150.0 231.026 550.0 259.0196 200.0 287.0137 340.0 288.0226 230.0 288.0639 100.0 317.0228 110.0 962.8163 150.0 END IONS BEGIN IONS SCANS=449 PEPMASS=315.0508 CHARGE=-1 COLLISION_ENERGY=0.0 65.0034 200.0 96.9615 140.0 107.0115 180.0 107.9575 110.0 108.0228 380.0 131.0849 160.0 148.0159 280.0 164.0061 310.0 171.049 230.0 173.0231 130.0 199.0355 240.0 215.031 370.0 227.0318 410.0 227.0843 150.0 243.0256 880.0 243.0975 110.0 244.0308 340.0 254.0304 240.0 255.0314 570.0 256.034 440.0 271.0233 2800.0 272.0268 570.0 END IONS BEGIN IONS SCANS=450 PEPMASS=517.078 CHARGE=-1 COLLISION_ENERGY=0.0 98.0159 130.0 119.0332 160.0 125.0293 120.0 135.0445 170.0 136.0463 120.0 197.0457 130.0 229.0373 210.0 231.129 110.0 235.0363 190.0 237.0541 160.0 249.0614 110.0 265.0528 270.0 266.05 280.0 291.0336 580.0 292.0327 300.0 293.0415 1600.0 294.0543 870.0 311.307 150.0 337.0359 1300.0 338.0298 260.0 339.0176 150.0 391.3222 110.0 827.4458 140.0 END IONS BEGIN IONS SCANS=451 PEPMASS=541.3099 CHARGE=-1 COLLISION_ENERGY=0.0 71.0186 170.0 163.0378 210.0 179.0376 130.0 180.104 110.0 181.0448 110.0 339.238 230.0 354.0237 150.0 848.0224 270.0 END IONS BEGIN IONS SCANS=452 PEPMASS=483.2713 CHARGE=-1 COLLISION_ENERGY=0.0 71.0155 100.0 113.0625 180.0 162.8898 130.0 287.219 120.0 311.0381 140.0 449.2155 150.0 END IONS BEGIN IONS SCANS=453 PEPMASS=471.1427 CHARGE=-1 COLLISION_ENERGY=0.0 71.0158 190.0 93.1222 120.0 214.0877 110.0 255.1006 430.0 273.1083 210.0 274.1139 100.0 END IONS BEGIN IONS SCANS=454 PEPMASS=543.3259 CHARGE=-1 COLLISION_ENERGY=0.0 81.0322 150.0 219.0371 130.0 219.9661 120.0 266.1086 200.0 284.0999 110.0 295.0749 170.0 END IONS BEGIN IONS SCANS=455 PEPMASS=603.1717 CHARGE=-1 COLLISION_ENERGY=0.0 72.9932 1100.0 83.049 170.0 93.0307 110.0 99.0481 190.0 101.0241 280.0 113.0253 140.0 117.0297 230.0 123.0469 250.0 133.0286 200.0 135.0445 2200.0 161.0218 9400.0 161.0815 350.0 162.0268 1100.0 179.0336 2100.0 179.0419 340.0 197.0441 3100.0 234.0563 160.0 284.0292 150.0 287.0035 100.0 300.0284 120.0 305.0697 110.0 315.0565 150.0 315.0827 160.0 318.0836 150.0 341.1885 140.0 359.0736 2000.0 359.2109 120.0 359.2487 120.0 360.08 450.0 360.3852 100.0 361.0513 120.0 407.1342 170.0 408.1237 140.0 412.15 130.0 441.1312 650.0 441.1819 210.0 442.1412 170.0 460.1929 230.0 478.5791 120.0 516.2764 100.0 528.1523 190.0 528.2295 120.0 531.1515 180.0 555.118 150.0 631.5921 150.0 END IONS BEGIN IONS SCANS=456 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=457 PEPMASS=417.2846 CHARGE=-1 COLLISION_ENERGY=0.0 71.0105 110.0 83.0512 140.0 85.0685 140.0 87.0102 240.0 139.1041 170.0 END IONS BEGIN IONS SCANS=458 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=459 PEPMASS=327.2167 CHARGE=-1 COLLISION_ENERGY=0.0 69.0316 210.0 85.03 100.0 135.0418 230.0 161.0251 170.0 171.0992 180.0 185.0223 130.0 539.8149 130.0 END IONS BEGIN IONS SCANS=460 PEPMASS=603.1721 CHARGE=-1 COLLISION_ENERGY=0.0 67.4668 100.0 100.1591 140.0 112.0151 100.0 161.0164 110.0 179.0349 610.0 185.0822 100.0 187.1003 120.0 195.1403 130.0 197.0431 680.0 270.0124 130.0 293.1512 100.0 315.0925 140.0 341.0666 190.0 359.062 330.0 370.094 160.0 406.9678 130.0 431.0857 110.0 441.1405 1200.0 442.135 500.0 443.1691 250.0 449.1054 140.0 503.3264 130.0 569.1064 130.0 571.1664 110.0 583.0699 140.0 672.1117 190.0 672.2235 100.0 845.5571 240.0 END IONS BEGIN IONS SCANS=461 PEPMASS=491.1165 CHARGE=-1 COLLISION_ENERGY=0.0 61.9895 200.0 71.0258 270.0 108.0202 190.0 109.0254 470.0 135.0407 710.0 135.0836 130.0 136.0431 120.0 161.0253 320.0 179.033 230.0 180.0563 230.0 185.016 150.0 186.0686 130.0 191.0218 140.0 237.0871 260.0 239.0653 180.0 257.0527 160.0 270.0159 150.0 271.0321 140.0 294.0385 170.0 299.0126 1900.0 299.1018 150.0 313.0286 390.0 313.0726 330.0 314.0422 3300.0 315.0454 670.0 316.0492 340.0 329.066 300.0 357.0703 110.0 END IONS BEGIN IONS SCANS=462 PEPMASS=271.1542 CHARGE=-1 COLLISION_ENERGY=0.0 152.1122 120.0 165.0215 120.0 167.1393 360.0 168.1439 160.0 187.0021 120.0 191.1446 110.0 END IONS BEGIN IONS SCANS=463 PEPMASS=529.1355 CHARGE=-1 COLLISION_ENERGY=0.0 73.0291 150.0 161.0164 260.0 227.0288 860.0 227.5124 100.0 228.0323 250.0 235.0313 100.0 255.0285 2000.0 256.0359 630.0 257.0419 360.0 262.0833 320.0 284.0317 3000.0 285.037 1400.0 300.0175 110.0 355.1681 180.0 493.282 140.0 END IONS BEGIN IONS SCANS=464 PEPMASS=327.2169 CHARGE=-1 COLLISION_ENERGY=0.0 71.052 250.0 77.0381 240.0 85.0317 220.0 87.0348 120.0 96.3661 100.0 97.062 230.0 137.0933 150.0 165.1293 210.0 171.0994 580.0 172.1073 130.0 183.1371 420.0 186.1118 290.0 195.1519 120.0 210.1248 140.0 211.135 470.0 212.0784 150.0 212.1339 290.0 229.142 440.0 239.1274 230.0 291.1803 200.0 297.0627 120.0 END IONS BEGIN IONS SCANS=465 PEPMASS=541.3119 CHARGE=-1 COLLISION_ENERGY=0.0 72.9956 120.0 89.0243 250.0 90.0262 140.0 125.0935 140.0 131.0521 130.0 134.0383 140.0 135.0415 240.0 161.0238 160.0 173.0949 110.0 181.1107 150.0 239.0133 110.0 262.0765 150.0 284.084 140.0 325.0666 180.0 359.7453 110.0 365.2222 180.0 410.0635 120.0 END IONS BEGIN IONS SCANS=466 PEPMASS=373.2591 CHARGE=-1 COLLISION_ENERGY=0.0 99.0847 140.0 125.0912 170.0 139.1113 310.0 171.1058 110.0 195.1364 120.0 END IONS BEGIN IONS SCANS=467 PEPMASS=327.2164 CHARGE=-1 COLLISION_ENERGY=0.0 97.0663 140.0 114.1 110.0 127.074 100.0 149.028 110.0 171.1047 160.0 183.0375 260.0 358.6052 280.0 END IONS BEGIN IONS SCANS=468 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=469 PEPMASS=593.1307 CHARGE=-1 COLLISION_ENERGY=0.0 111.0367 130.0 135.0444 850.0 136.045 350.0 136.071 170.0 145.0311 250.0 146.0308 170.0 179.0327 2700.0 179.1556 130.0 180.0301 210.0 200.0213 130.0 211.0678 140.0 247.0723 140.0 249.0895 120.0 250.0915 190.0 261.0141 120.0 263.0863 170.0 273.0488 210.0 285.028 120.0 292.0727 130.0 311.2166 200.0 313.0322 110.0 319.0613 320.0 321.0674 160.0 345.0199 160.0 395.0938 260.0 556.1458 100.0 END IONS BEGIN IONS SCANS=470 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=471 PEPMASS=607.1466 CHARGE=-1 COLLISION_ENERGY=0.0 72.0519 160.0 72.081 110.0 72.9977 190.0 107.0089 220.0 113.0244 240.0 151.001 130.0 154.0433 180.0 161.0227 200.0 164.9892 160.0 179.0334 240.0 195.0337 120.0 211.0833 150.0 212.0832 260.0 216.0308 110.0 227.0368 430.0 229.0494 380.0 230.0515 110.0 255.0249 380.0 256.0332 640.0 284.0308 3200.0 285.0411 3600.0 286.0387 520.0 286.0765 220.0 331.9992 150.0 397.0731 140.0 470.2493 120.0 END IONS BEGIN IONS SCANS=472 PEPMASS=313.0717 CHARGE=-1 COLLISION_ENERGY=0.0 77.0389 300.0 78.041 200.0 84.1362 130.0 87.0225 100.0 105.0332 470.0 115.0141 390.0 123.042 1300.0 132.0212 900.0 133.0277 9700.0 134.0296 860.0 150.031 1200.0 151.0345 550.0 153.0392 170.0 161.0211 950.0 161.0253 1300.0 161.8983 170.0 END IONS BEGIN IONS SCANS=473 PEPMASS=437.1234 CHARGE=-1 COLLISION_ENERGY=0.0 71.0515 110.0 72.9903 110.0 73.5822 110.0 79.0555 150.0 91.0563 110.0 94.9226 170.0 107.0486 280.0 134.0337 460.0 135.0448 16000.0 135.1138 390.0 135.1529 710.0 136.0502 2000.0 177.0472 150.0 179.0307 2800.0 180.0385 280.0 194.0375 210.0 197.0433 830.0 198.0413 150.0 207.0616 110.0 217.8624 150.0 237.0362 110.0 240.0644 110.0 250.9189 140.0 257.0799 130.0 257.0974 110.0 257.8995 180.0 291.0785 140.0 309.0403 110.0 325.2041 200.0 335.073 120.0 358.9919 200.0 372.142 130.0 515.915 120.0 763.6801 130.0 END IONS BEGIN IONS SCANS=474 PEPMASS=327.2159 CHARGE=-1 COLLISION_ENERGY=0.0 71.0117 180.0 81.0681 110.0 83.0524 170.0 99.0776 200.0 109.0257 190.0 125.0585 130.0 161.0231 270.0 END IONS BEGIN IONS SCANS=475 PEPMASS=331.247 CHARGE=-1 COLLISION_ENERGY=0.0 73.0339 110.0 127.1098 400.0 128.1127 200.0 143.1064 190.0 157.119 210.0 256.2326 250.0 END IONS BEGIN IONS SCANS=476 PEPMASS=471.1412 CHARGE=-1 COLLISION_ENERGY=0.0 72.0052 190.0 116.0518 120.0 165.0947 130.0 235.0632 140.0 238.0825 100.0 255.0984 310.0 271.0914 150.0 273.1095 510.0 END IONS BEGIN IONS SCANS=477 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=478 PEPMASS=329.2319 CHARGE=-1 COLLISION_ENERGY=0.0 95.955 270.0 99.0824 300.0 109.0261 110.0 123.0818 130.0 125.0968 120.0 127.1138 300.0 139.1126 230.0 155.1016 300.0 211.1276 180.0 211.1607 110.0 232.4776 120.0 285.1161 120.0 825.9817 190.0 END IONS BEGIN IONS SCANS=479 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=480 PEPMASS=435.2497 CHARGE=-1 COLLISION_ENERGY=0.0 83.0152 120.0 87.1234 150.0 97.9165 110.0 134.0394 130.0 149.0254 130.0 165.1238 100.0 177.0809 110.0 225.1115 120.0 235.0429 140.0 239.1833 120.0 358.2564 100.0 END IONS BEGIN IONS SCANS=481 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=482 PEPMASS=687.2285 CHARGE=-1 COLLISION_ENERGY=0.0 69.003 170.0 73.0283 110.0 83.013 320.0 85.0277 130.0 93.0344 150.0 99.006 180.0 114.0224 140.0 119.0342 120.0 119.0397 170.0 151.0331 240.0 154.0317 160.0 161.0197 330.0 178.9942 240.0 197.0495 210.0 197.1117 190.0 213.0507 130.0 221.1217 170.0 221.1325 120.0 227.0375 120.0 229.0496 940.0 243.0192 250.0 255.0307 270.0 256.0307 560.0 257.04 470.0 284.0311 1600.0 285.0374 12000.0 286.0412 3300.0 309.0399 230.0 313.0623 110.0 333.1896 130.0 341.1584 110.0 346.2445 110.0 414.1661 130.0 806.5832 130.0 END IONS BEGIN IONS SCANS=483 PEPMASS=313.071 CHARGE=-1 COLLISION_ENERGY=0.0 77.0379 730.0 77.0602 140.0 79.9563 160.0 80.0588 120.0 89.0381 150.0 93.0366 110.0 105.0329 1000.0 123.0455 1900.0 132.0188 1800.0 133.0279 15000.0 134.0342 530.0 134.0393 440.0 150.031 850.0 151.0451 230.0 160.0098 150.0 161.0222 4100.0 161.0794 140.0 162.0287 180.0 201.8254 180.0 221.0639 170.0 END IONS BEGIN IONS SCANS=484 PEPMASS=349.0477 CHARGE=-1 COLLISION_ENERGY=0.0 77.0391 190.0 91.0253 140.0 95.0471 150.0 115.0178 160.0 123.0059 190.0 123.0419 390.0 132.0199 260.0 133.0281 5700.0 134.0314 700.0 150.0257 160.0 151.0381 610.0 160.0138 150.0 161.0226 9000.0 162.0308 490.0 163.0261 230.0 257.4056 130.0 END IONS BEGIN IONS SCANS=485 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=486 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=487 PEPMASS=543.1503 CHARGE=-1 COLLISION_ENERGY=0.0 167.0408 100.0 197.1102 130.0 227.0321 710.0 228.0319 190.0 229.0429 410.0 230.0181 130.0 255.0285 2700.0 256.035 540.0 257.0403 150.0 284.0312 2500.0 285.0407 1300.0 286.0433 540.0 307.1864 110.0 336.1216 190.0 END IONS BEGIN IONS SCANS=488 PEPMASS=285.0396 CHARGE=-1 COLLISION_ENERGY=0.0 93.0339 350.0 154.039 170.0 168.0575 210.0 169.0672 130.0 185.0586 110.0 197.0514 210.0 215.0326 100.0 215.1224 210.0 229.0462 250.0 731.61 160.0 END IONS BEGIN IONS SCANS=489 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=490 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=491 PEPMASS=327.2166 CHARGE=-1 COLLISION_ENERGY=0.0 69.0344 420.0 70.0372 110.0 119.0405 110.0 129.0548 120.0 137.092 170.0 153.1028 250.0 200.8743 100.0 562.9949 100.0 END IONS BEGIN IONS SCANS=492 PEPMASS=529.3 CHARGE=-1 COLLISION_ENERGY=0.0 87.0432 120.0 151.0442 130.0 197.0564 210.0 216.0474 110.0 263.1188 100.0 271.0689 100.0 303.1445 140.0 306.3705 140.0 325.1782 150.0 359.2484 170.0 443.0762 130.0 447.0862 110.0 494.2247 100.0 497.1537 120.0 END IONS BEGIN IONS SCANS=493 PEPMASS=487.2883 CHARGE=-1 COLLISION_ENERGY=0.0 98.9634 100.0 135.0437 230.0 167.0288 200.0 171.1006 170.0 179.0301 440.0 241.0514 170.0 250.1521 110.0 267.0641 170.0 289.2532 460.0 290.2583 170.0 291.2325 150.0 293.227 140.0 END IONS BEGIN IONS SCANS=494 PEPMASS=299.0548 CHARGE=-1 COLLISION_ENERGY=0.0 63.0237 220.0 107.0149 400.0 108.022 150.0 109.0205 140.0 127.0515 200.0 132.0164 600.0 135.013 150.0 171.0435 240.0 182.0345 620.0 183.0431 1300.0 185.0175 220.0 199.0396 210.0 199.0472 160.0 211.0321 380.0 211.0405 550.0 226.0239 240.0 227.0331 6100.0 228.0338 960.0 228.0408 680.0 255.0278 3700.0 255.1103 190.0 255.179 150.0 256.0285 110.0 256.0343 340.0 371.159 100.0 445.2211 130.0 END IONS BEGIN IONS SCANS=495 PEPMASS=643.2026 CHARGE=-1 COLLISION_ENERGY=0.0 113.0234 130.0 114.9917 210.0 152.1126 120.0 273.1638 130.0 285.0376 730.0 286.0448 410.0 287.054 210.0 295.1718 140.0 299.0608 160.0 323.1573 120.0 506.1946 260.0 596.1164 130.0 END IONS BEGIN IONS SCANS=496 PEPMASS=713.2439 CHARGE=-1 COLLISION_ENERGY=0.0 72.9915 160.0 123.0491 170.0 131.0356 120.0 135.0429 370.0 136.0462 110.0 161.0211 460.0 179.0315 350.0 180.0541 130.0 189.0581 130.0 197.0448 170.0 200.0468 160.0 209.0744 140.0 227.0284 160.0 235.0828 210.0 255.0196 470.0 255.0588 190.0 284.0311 2100.0 284.1151 200.0 285.0409 2800.0 286.0425 640.0 306.1501 110.0 313.0617 130.0 339.0423 130.0 357.0611 460.0 460.1549 120.0 547.1915 140.0 620.9704 160.0 651.2262 160.0 899.3683 130.0 946.74 110.0 END IONS BEGIN IONS SCANS=497 PEPMASS=187.1323 CHARGE=-1 COLLISION_ENERGY=0.0 301.838 130.0 430.8045 160.0 END IONS BEGIN IONS SCANS=498 PEPMASS=329.2324 CHARGE=-1 COLLISION_ENERGY=0.0 99.0777 160.0 125.0967 210.0 143.047 120.0 END IONS BEGIN IONS SCANS=499 PEPMASS=691.3527 CHARGE=-1 COLLISION_ENERGY=0.0 73.0281 130.0 85.0229 230.0 89.0225 640.0 101.0218 230.0 113.0206 120.0 125.0239 340.0 149.0604 160.0 161.0436 150.0 165.1302 160.0 175.099 170.0 181.1175 260.0 185.1031 140.0 195.1414 230.0 219.1796 110.0 223.073 120.0 227.053 170.0 230.0943 140.0 235.1683 460.0 275.1979 1000.0 291.0271 110.0 293.2116 1300.0 314.0833 230.0 323.0958 130.0 416.1509 110.0 437.1947 110.0 512.1209 210.0 532.2757 170.0 596.1197 180.0 END IONS BEGIN IONS SCANS=500 PEPMASS=727.329 CHARGE=-1 COLLISION_ENERGY=0.0 112.0167 180.0 113.0279 100.0 133.1589 120.0 162.0328 160.0 175.0358 110.0 235.0895 220.0 272.0166 110.0 299.0172 130.0 300.0255 220.0 301.0305 120.0 310.0449 150.0 340.0562 140.0 341.0553 120.0 415.0512 130.0 418.1044 110.0 463.0997 120.0 496.2974 110.0 567.4246 110.0 672.3074 160.0 END IONS BEGIN IONS SCANS=501 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=502 PEPMASS=557.1659 CHARGE=-1 COLLISION_ENERGY=0.0 107.0097 180.0 108.0211 250.0 112.041 190.0 125.5968 120.0 151.0021 260.0 162.9979 100.0 226.0225 170.0 227.0314 3800.0 227.1112 190.0 228.0369 840.0 229.0449 340.0 239.0361 240.0 255.0299 4500.0 256.0343 2100.0 257.0407 780.0 284.0326 7000.0 285.0386 4100.0 286.0404 1700.0 355.246 120.0 431.072 180.0 500.2504 110.0 END IONS BEGIN IONS SCANS=503 PEPMASS=309.206 CHARGE=-1 COLLISION_ENERGY=0.0 107.0947 150.0 183.1049 110.0 251.0306 110.0 END IONS BEGIN IONS SCANS=504 PEPMASS=401.2887 CHARGE=-1 COLLISION_ENERGY=0.0 107.0481 110.0 122.038 150.0 123.0416 140.0 135.046 100.0 139.1094 290.0 173.0206 120.0 175.1097 150.0 END IONS BEGIN IONS SCANS=505 PEPMASS=389.0859 CHARGE=-1 COLLISION_ENERGY=0.0 100.0837 110.0 121.0282 140.0 123.9735 140.0 135.0736 150.0 149.0181 160.0 157.0265 160.0 174.996 230.0 176.0044 230.0 176.0409 100.0 189.0162 150.0 192.9729 100.0 207.996 180.0 213.0162 110.0 217.0036 240.0 231.1314 110.0 245.009 140.0 254.9856 190.0 257.0053 210.0 273.003 590.0 274.0067 280.0 284.9982 200.0 286.0058 140.0 300.9965 1700.0 301.9981 350.0 328.9917 430.0 344.0098 570.0 344.1222 240.0 END IONS BEGIN IONS SCANS=506 PEPMASS=413.2519 CHARGE=-1 COLLISION_ENERGY=0.0 60.0186 240.0 289.2543 420.0 291.2377 130.0 END IONS BEGIN IONS SCANS=507 PEPMASS=705.1709 CHARGE=-1 COLLISION_ENERGY=0.0 128.0312 270.0 131.0628 140.0 161.037 240.0 197.0379 130.0 236.1271 140.0 243.1024 120.0 292.0771 230.0 295.0598 100.0 314.9812 200.0 327.1028 280.0 395.184 120.0 421.1166 220.0 446.1199 120.0 463.1358 240.0 463.2207 120.0 464.1443 130.0 481.1456 300.0 482.1452 210.0 503.0987 140.0 507.1154 1700.0 507.2087 210.0 508.1203 1000.0 508.2142 170.0 508.5 130.0 576.1746 100.0 591.1789 110.0 END IONS BEGIN IONS SCANS=508 PEPMASS=591.15 CHARGE=-1 COLLISION_ENERGY=0.0 119.0284 100.0 139.9657 240.0 178.0214 190.0 179.0465 170.0 186.0638 110.0 201.1077 130.0 203.2718 200.0 209.1457 120.0 213.0509 120.0 227.0357 980.0 228.0334 240.0 255.0263 1200.0 256.037 630.0 284.0321 3900.0 285.0389 3400.0 286.04 480.0 290.5008 190.0 327.0465 100.0 349.1685 220.0 351.0409 150.0 359.0806 110.0 432.7681 160.0 445.2359 220.0 447.0942 380.0 448.0919 100.0 454.2219 140.0 535.2238 150.0 747.3191 110.0 END IONS BEGIN IONS SCANS=509 PEPMASS=671.1399 CHARGE=-1 COLLISION_ENERGY=0.0 109.0615 210.0 149.0178 290.0 161.0207 950.0 161.0598 200.0 161.09 110.0 162.0226 130.0 179.0324 230.0 197.0418 300.0 200.0969 110.0 242.1336 150.0 267.0621 140.0 295.065 140.0 311.0506 630.0 313.0648 110.0 359.0725 1400.0 360.0736 180.0 360.1111 100.0 477.1676 120.0 493.0851 130.0 511.1111 140.0 552.6279 110.0 553.3786 110.0 628.9489 120.0 633.5009 270.0 641.401 100.0 END IONS BEGIN IONS SCANS=510 PEPMASS=351.2163 CHARGE=-1 COLLISION_ENERGY=0.0 78.9564 170.0 291.1982 180.0 292.2009 120.0 END IONS BEGIN IONS SCANS=511 PEPMASS=580.3244 CHARGE=-1 COLLISION_ENERGY=0.0 69.1928 150.0 78.9621 120.0 133.0258 150.0 151.0752 170.0 161.0156 120.0 168.0407 220.0 183.1 330.0 194.0432 180.0 195.1391 200.0 213.1071 110.0 224.0651 230.0 224.0958 100.0 242.0845 160.0 247.095 110.0 277.2146 490.0 295.2247 1900.0 296.2365 150.0 310.0682 140.0 785.9758 130.0 END IONS BEGIN IONS SCANS=512 PEPMASS=439.2683 CHARGE=-1 COLLISION_ENERGY=0.0 106.0393 160.0 135.0391 170.0 141.0895 110.0 151.0394 160.0 198.2175 120.0 209.1735 130.0 221.0837 130.0 237.2333 130.0 263.091 150.0 299.236 120.0 315.2652 130.0 316.2635 150.0 END IONS BEGIN IONS SCANS=513 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=514 PEPMASS=307.1902 CHARGE=-1 COLLISION_ENERGY=0.0 71.0482 130.0 97.0664 280.0 121.063 130.0 125.0961 400.0 131.0872 100.0 152.0827 150.0 173.1363 180.0 181.1225 160.0 183.1017 190.0 185.1172 390.0 191.1393 170.0 201.0873 130.0 206.0575 240.0 210.1197 130.0 211.1293 250.0 279.1825 100.0 END IONS BEGIN IONS SCANS=515 PEPMASS=329.0654 CHARGE=-1 COLLISION_ENERGY=0.0 115.0511 240.0 121.0281 100.0 122.0085 130.0 131.0099 170.0 131.0453 110.0 133.0272 260.0 151.0022 130.0 157.085 240.0 173.0224 140.0 176.0367 140.0 183.0493 220.0 199.0386 490.0 203.0373 420.0 215.0349 240.0 226.0291 300.0 227.0273 400.0 242.0178 480.0 243.0228 370.0 271.0229 5500.0 272.0267 940.0 282.0285 110.0 287.0407 130.0 299.0167 1700.0 300.0199 310.0 301.0242 210.0 END IONS BEGIN IONS SCANS=516 PEPMASS=355.2472 CHARGE=-1 COLLISION_ENERGY=0.0 60.0189 180.0 72.9906 220.0 123.0451 110.0 126.9641 120.0 133.0488 220.0 172.1045 140.0 183.1332 240.0 326.0458 140.0 END IONS BEGIN IONS SCANS=517 PEPMASS=571.1804 CHARGE=-1 COLLISION_ENERGY=0.0 63.0234 170.0 151.0029 140.0 168.0518 120.0 227.0284 930.0 227.0911 110.0 229.0432 210.0 255.0267 1700.0 255.1046 150.0 256.0296 610.0 284.029 2700.0 285.0318 1700.0 286.0382 460.0 309.1457 100.0 385.268 110.0 922.5172 140.0 END IONS BEGIN IONS SCANS=518 PEPMASS=243.1591 CHARGE=-1 COLLISION_ENERGY=0.0 128.2461 100.0 130.9664 210.0 181.1587 1900.0 182.1626 170.0 END IONS BEGIN IONS SCANS=519 PEPMASS=309.2055 CHARGE=-1 COLLISION_ENERGY=0.0 85.029 280.0 86.9767 320.0 107.0862 190.0 153.0891 220.0 163.0708 140.0 193.0934 140.0 263.1039 120.0 283.0607 180.0 END IONS BEGIN IONS SCANS=520 PEPMASS=343.0818 CHARGE=-1 COLLISION_ENERGY=0.0 65.0024 170.0 94.0059 260.0 105.037 140.0 117.0313 140.0 132.0075 180.0 133.026 500.0 141.0354 250.0 149.9944 150.0 154.0422 180.0 159.039 230.0 185.0281 220.0 186.0291 1600.0 187.0362 190.0 198.0323 360.0 213.0213 210.0 214.0199 240.0 241.0095 280.0 242.0208 1900.0 242.0935 230.0 243.0253 270.0 269.0033 480.0 270.0152 3500.0 271.0188 410.0 285.0524 190.0 298.0103 1100.0 299.0144 230.0 313.036 540.0 314.0308 340.0 END IONS BEGIN IONS SCANS=521 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=522 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=523 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=524 PEPMASS=861.4463 CHARGE=-1 COLLISION_ENERGY=0.0 91.0279 270.0 101.0218 180.0 119.0358 160.0 125.0976 420.0 135.0504 140.0 180.0444 120.0 187.0481 140.0 187.0972 1800.0 188.1006 110.0 197.0648 100.0 205.0208 100.0 241.0049 200.0 242.0795 130.0 265.1342 110.0 283.0593 120.0 288.0854 130.0 293.2102 320.0 323.0995 110.0 389.1315 160.0 405.1746 160.0 407.1613 120.0 415.146 250.0 421.1622 130.0 447.0805 150.0 493.1935 120.0 559.8485 120.0 567.2244 220.0 585.2358 1100.0 586.2436 310.0 655.3499 140.0 659.9912 120.0 663.3467 150.0 667.2989 110.0 682.3584 210.0 773.3567 200.0 802.4488 120.0 END IONS BEGIN IONS SCANS=525 PEPMASS=311.1876 CHARGE=-1 COLLISION_ENERGY=0.0 129.053 140.0 130.9611 220.0 153.0869 150.0 161.0221 330.0 233.1771 210.0 249.185 110.0 267.1977 1400.0 267.256 190.0 268.1976 440.0 270.1938 150.0 334.6604 150.0 END IONS BEGIN IONS SCANS=526 PEPMASS=582.3397 CHARGE=-1 COLLISION_ENERGY=0.0 78.9597 280.0 121.0314 160.0 135.0443 140.0 150.8639 180.0 155.1067 340.0 163.1084 180.0 164.0783 270.0 171.0999 120.0 185.1091 120.0 213.1405 140.0 224.0682 610.0 242.078 120.0 279.2362 220.0 297.2415 3500.0 297.3344 280.0 297.394 170.0 298.2428 1100.0 299.2559 160.0 313.1229 140.0 429.1851 110.0 END IONS BEGIN IONS SCANS=527 PEPMASS=293.1752 CHARGE=-1 COLLISION_ENERGY=0.0 148.0526 830.0 148.1113 110.0 149.055 230.0 164.0815 130.0 175.0744 190.0 176.0792 120.0 177.0905 960.0 205.119 1800.0 206.1261 300.0 220.1457 940.0 221.154 1800.0 221.2179 170.0 222.1521 160.0 END IONS BEGIN IONS SCANS=528 PEPMASS=311.222 CHARGE=-1 COLLISION_ENERGY=0.0 156.1054 210.0 378.5879 100.0 END IONS BEGIN IONS SCANS=529 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=530 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=531 PEPMASS=309.1831 CHARGE=-1 COLLISION_ENERGY=0.0 73.0276 210.0 97.0647 190.0 110.0307 110.0 113.0555 110.0 130.961 120.0 149.0906 110.0 151.1076 200.0 162.0999 220.0 179.0637 230.0 180.0756 230.0 183.0041 270.0 183.136 180.0 285.3406 140.0 END IONS BEGIN IONS SCANS=532 PEPMASS=349.2135 CHARGE=-1 COLLISION_ENERGY=0.0 83.0492 280.0 96.9571 110.0 127.1154 120.0 179.2297 130.0 193.123 160.0 END IONS BEGIN IONS SCANS=533 PEPMASS=636.3146 CHARGE=-1 COLLISION_ENERGY=0.0 86.5912 130.0 131.0703 130.0 141.0102 200.0 162.0235 220.0 196.0338 130.0 262.0829 150.0 277.2156 1100.0 278.2169 210.0 405.17 110.0 462.0982 140.0 474.2555 2100.0 474.4273 110.0 475.2629 220.0 476.3316 110.0 516.2718 200.0 527.1602 150.0 533.652 130.0 568.1712 130.0 END IONS BEGIN IONS SCANS=534 PEPMASS=636.3161 CHARGE=-1 COLLISION_ENERGY=0.0 119.0422 150.0 135.0413 140.0 149.0461 100.0 155.1108 120.0 165.0339 130.0 248.0767 140.0 277.2176 670.0 278.2215 100.0 363.1394 160.0 441.2684 150.0 456.1441 120.0 474.2572 1700.0 474.3911 110.0 475.2543 230.0 476.2735 210.0 486.2692 120.0 558.2623 360.0 582.4177 100.0 600.2801 230.0 737.0348 120.0 830.4135 120.0 END IONS BEGIN IONS SCANS=535 PEPMASS=675.3597 CHARGE=-1 COLLISION_ENERGY=0.0 71.0171 140.0 83.0149 190.0 89.0266 560.0 90.0288 360.0 97.0306 450.0 101.0229 1100.0 103.0385 180.0 113.0247 300.0 119.0361 170.0 133.056 150.0 141.0143 240.0 161.0411 210.0 162.0262 130.0 175.0838 140.0 180.0543 140.0 185.0484 130.0 277.2186 1600.0 278.2079 180.0 279.2164 150.0 293.1324 140.0 397.1382 180.0 416.146 120.0 END IONS BEGIN IONS SCANS=536 PEPMASS=711.3361 CHARGE=-1 COLLISION_ENERGY=0.0 83.0513 170.0 89.0228 460.0 125.0235 140.0 130.0637 100.0 134.034 150.0 187.0889 140.0 202.9143 190.0 223.1667 180.0 229.0415 170.0 235.0799 220.0 277.0965 190.0 277.2167 240.0 295.0607 130.0 326.1267 100.0 331.1711 110.0 543.3307 210.0 END IONS BEGIN IONS SCANS=537 PEPMASS=721.3649 CHARGE=-1 COLLISION_ENERGY=0.0 71.0124 270.0 83.0215 160.0 87.0093 330.0 89.0248 2100.0 91.0479 270.0 97.0261 280.0 101.0237 1800.0 113.022 460.0 113.0269 290.0 119.0328 1000.0 125.0224 440.0 143.0335 340.0 150.0282 150.0 161.0438 290.0 167.5122 200.0 169.0478 240.0 185.0446 150.0 199.076 140.0 221.0615 270.0 235.0774 500.0 246.9177 240.0 253.0976 150.0 254.0983 150.0 277.2141 4900.0 277.2878 190.0 278.2158 250.0 297.2429 250.0 397.139 1100.0 398.1258 210.0 398.1374 160.0 415.1516 280.0 415.1623 210.0 416.1588 100.0 439.2056 130.0 545.2011 140.0 666.0098 110.0 END IONS BEGIN IONS SCANS=538 PEPMASS=313.0717 CHARGE=-1 COLLISION_ENERGY=0.0 63.0226 120.0 75.0059 100.0 93.045 150.0 94.0079 120.0 107.0139 540.0 117.0333 500.0 118.0374 240.0 141.0382 100.0 151.0012 150.0 156.0489 190.0 159.0457 420.0 182.0325 160.0 183.0435 770.0 184.0478 300.0 211.0375 910.0 211.7231 150.0 213.0157 130.0 227.0405 210.0 239.0274 110.0 255.03 5800.0 256.0347 320.0 256.1054 100.0 257.0347 210.0 283.0253 1900.0 284.0468 190.0 END IONS BEGIN IONS SCANS=539 PEPMASS=562.3139 CHARGE=-1 COLLISION_ENERGY=0.0 123.0477 170.0 152.9905 140.0 155.1041 260.0 168.0331 160.0 201.1137 120.0 224.066 400.0 233.2298 160.0 235.2295 100.0 242.0699 120.0 260.0396 270.0 277.2172 2100.0 277.3525 150.0 278.2195 310.0 280.2302 140.0 END IONS BEGIN IONS SCANS=540 PEPMASS=391.2242 CHARGE=-1 COLLISION_ENERGY=0.0 73.0294 260.0 106.046 150.0 129.0924 130.0 134.0346 140.0 161.0176 150.0 185.5959 110.0 219.1696 280.0 END IONS BEGIN IONS SCANS=541 PEPMASS=359.2787 CHARGE=-1 COLLISION_ENERGY=0.0 72.9922 210.0 113.0891 200.0 141.1208 110.0 161.0196 300.0 200.0701 120.0 END IONS BEGIN IONS SCANS=542 PEPMASS=638.3292 CHARGE=-1 COLLISION_ENERGY=0.0 71.0154 170.0 140.0111 120.0 162.0241 170.0 171.0037 110.0 196.0362 710.0 197.0388 240.0 214.0451 200.0 225.1155 130.0 268.0587 570.0 279.2305 4100.0 279.3437 180.0 280.2303 910.0 280.3217 120.0 281.2353 220.0 460.3437 160.0 476.27 540.0 477.2705 150.0 488.2681 180.0 END IONS BEGIN IONS SCANS=543 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=544 PEPMASS=677.3731 CHARGE=-1 COLLISION_ENERGY=0.0 89.0247 730.0 89.0519 130.0 90.0292 180.0 95.0486 210.0 97.0247 220.0 101.0233 290.0 113.0273 150.0 119.0377 230.0 125.0231 160.0 141.0157 140.0 142.1272 130.0 161.0451 170.0 187.0985 130.0 190.9255 170.0 201.1138 160.0 205.0086 260.0 227.0439 110.0 265.0529 160.0 279.227 2000.0 279.8978 100.0 280.2349 210.0 281.2306 150.0 286.9283 110.0 339.0902 110.0 344.0572 120.0 358.0797 110.0 397.1348 180.0 483.2265 160.0 643.2669 130.0 END IONS BEGIN IONS SCANS=545 PEPMASS=713.3521 CHARGE=-1 COLLISION_ENERGY=0.0 61.9939 150.0 89.0238 110.0 125.0199 280.0 359.0717 100.0 374.0132 140.0 374.2842 130.0 397.1306 310.0 398.1309 270.0 415.1333 210.0 421.2907 100.0 437.372 100.0 467.1708 160.0 517.2483 110.0 519.0772 110.0 533.4747 110.0 552.2645 170.0 569.1577 110.0 574.2955 170.0 639.3356 100.0 END IONS BEGIN IONS SCANS=546 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=547 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=548 PEPMASS=383.2786 CHARGE=-1 COLLISION_ENERGY=0.0 61.0173 230.0 113.2079 110.0 126.0957 140.0 210.1105 140.0 END IONS BEGIN IONS SCANS=549 PEPMASS=564.3302 CHARGE=-1 COLLISION_ENERGY=0.0 78.9589 530.0 213.1029 140.0 224.0663 310.0 279.2314 4400.0 280.2303 580.0 280.2695 210.0 281.242 200.0 504.3128 170.0 END IONS BEGIN IONS SCANS=550 PEPMASS=319.2279 CHARGE=-1 COLLISION_ENERGY=0.0 96.9576 150.0 99.0046 190.0 235.1593 120.0 END IONS BEGIN IONS SCANS=551 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=552 PEPMASS=339.2532 CHARGE=-1 COLLISION_ENERGY=0.0 61.0223 160.0 163.0603 120.0 275.4777 110.0 END IONS BEGIN IONS SCANS=553 PEPMASS=559.311 CHARGE=-1 COLLISION_ENERGY=0.0 73.0317 170.0 78.9539 100.0 79.0514 270.0 131.0363 210.0 140.0604 120.0 253.0865 160.0 277.215 1100.0 278.2208 590.0 358.1174 230.0 END IONS BEGIN IONS SCANS=554 PEPMASS=540.329 CHARGE=-1 COLLISION_ENERGY=0.0 96.9592 130.0 163.0628 280.0 242.0767 150.0 255.0931 190.0 255.2304 8100.0 255.5608 160.0 256.235 1700.0 273.1445 270.0 299.1675 130.0 317.0766 110.0 407.2357 100.0 435.2544 240.0 480.3062 2500.0 480.4565 180.0 481.3115 1200.0 481.505 100.0 481.758 140.0 482.3109 370.0 END IONS BEGIN IONS SCANS=555 PEPMASS=293.211 CHARGE=-1 COLLISION_ENERGY=0.0 71.0139 240.0 96.9569 210.0 221.1546 190.0 END IONS BEGIN IONS SCANS=556 PEPMASS=653.3738 CHARGE=-1 COLLISION_ENERGY=0.0 73.0276 200.0 89.0252 500.0 120.0319 130.0 125.0344 120.0 135.0499 110.0 143.0339 200.0 162.0473 200.0 162.2557 170.0 171.0973 150.0 179.0561 290.0 237.4615 160.0 255.2292 400.0 339.2567 290.0 361.2694 180.0 375.1577 120.0 377.2333 110.0 397.1355 1400.0 398.1459 150.0 415.1467 320.0 478.2913 110.0 581.2316 160.0 592.2757 110.0 594.4143 120.0 618.3899 210.0 END IONS BEGIN IONS SCANS=557 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=558 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=559 PEPMASS=699.3792 CHARGE=-1 COLLISION_ENERGY=0.0 71.014 340.0 71.0307 100.0 85.0303 170.0 89.0255 1200.0 89.0772 170.0 90.0326 120.0 101.0221 480.0 111.013 270.0 113.0213 270.0 119.034 240.0 125.0254 320.0 134.2917 150.0 161.0405 150.0 179.0411 140.0 185.0362 130.0 197.0412 120.0 207.0311 210.0 218.0775 100.0 255.2323 1700.0 256.2335 200.0 257.2501 110.0 305.0918 140.0 379.1274 120.0 397.1384 270.0 398.1242 340.0 404.1625 120.0 415.1506 130.0 900.3993 110.0 END IONS BEGIN IONS SCANS=560 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=561 PEPMASS=407.2401 CHARGE=-1 COLLISION_ENERGY=0.0 71.0494 200.0 108.9894 110.0 123.1174 110.0 123.1249 160.0 127.0051 120.0 152.993 230.0 168.1095 100.0 173.0889 120.0 249.098 100.0 249.1752 160.0 250.1065 160.0 279.2398 150.0 289.1783 100.0 293.2189 100.0 339.2537 3800.0 339.3625 160.0 339.4214 110.0 340.2553 1300.0 340.8042 120.0 341.2678 110.0 583.2523 200.0 664.75 100.0 742.8421 110.0 864.1617 110.0 END IONS BEGIN IONS SCANS=562 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=563 PEPMASS=530.3004 CHARGE=-1 COLLISION_ENERGY=0.0 78.9558 260.0 79.0689 100.0 117.0489 150.0 127.0369 160.0 151.075 150.0 168.0431 470.0 224.0653 540.0 224.0713 170.0 225.0731 350.0 226.0645 130.0 242.0776 130.0 242.0855 160.0 255.2313 9900.0 255.3135 220.0 255.3762 320.0 256.2345 1900.0 257.2433 140.0 258.234 130.0 426.069 150.0 439.9537 110.0 480.0254 140.0 480.306 3700.0 480.5028 190.0 481.3117 1400.0 481.439 120.0 482.3173 360.0 574.6517 110.0 679.3774 110.0 END IONS BEGIN IONS SCANS=564 PEPMASS=540.3286 CHARGE=-1 COLLISION_ENERGY=0.0 78.9592 940.0 122.986 150.0 152.9895 410.0 168.0329 230.0 224.0658 700.0 242.0764 210.0 252.7461 140.0 255.2312 8600.0 255.8634 110.0 256.2379 2000.0 257.2327 330.0 257.3312 160.0 END IONS BEGIN IONS SCANS=565 PEPMASS=608.3166 CHARGE=-1 COLLISION_ENERGY=0.0 112.9856 5700.0 113.0397 280.0 113.0827 200.0 113.9901 340.0 114.9895 110.0 116.9302 330.0 224.0649 110.0 225.0774 120.0 301.1161 220.0 335.311 150.0 355.1836 120.0 372.2919 110.0 512.4942 140.0 END IONS BEGIN IONS SCANS=566 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=567 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=568 PEPMASS=452.2767 CHARGE=-1 COLLISION_ENERGY=0.0 78.9575 1100.0 78.989 120.0 87.006 120.0 108.9942 150.0 140.0102 390.0 174.2945 110.0 196.0386 730.0 196.0445 230.0 214.0537 130.0 255.2306 7400.0 255.3295 160.0 256.2339 1700.0 256.2967 200.0 257.2336 200.0 285.1098 260.0 328.2188 180.0 695.409 200.0 END IONS BEGIN IONS SCANS=569 PEPMASS=291.195 CHARGE=-1 COLLISION_ENERGY=0.0 71.0523 320.0 97.0648 210.0 113.0937 120.0 114.1004 190.0 114.9857 100.0 137.0949 200.0 141.0888 650.0 183.1462 110.0 185.1186 180.0 196.1574 120.0 213.1506 120.0 221.1515 420.0 221.1964 260.0 222.1563 130.0 223.1721 130.0 236.1033 330.0 END IONS BEGIN IONS SCANS=570 PEPMASS=337.237 CHARGE=-1 COLLISION_ENERGY=0.0 60.0145 120.0 65.998 260.0 183.0061 130.0 END IONS BEGIN IONS SCANS=571 PEPMASS=293.2091 CHARGE=-1 COLLISION_ENERGY=0.0 69.0351 110.0 79.959 270.0 96.9581 230.0 205.116 230.0 221.1557 170.0 END IONS BEGIN IONS SCANS=572 PEPMASS=341.2684 CHARGE=-1 COLLISION_ENERGY=0.0 60.0172 250.0 61.0195 130.0 183.1413 170.0 263.2323 170.0 282.2589 190.0 298.2356 130.0 800.6624 130.0 END IONS BEGIN IONS SCANS=573 PEPMASS=337.2368 CHARGE=-1 COLLISION_ENERGY=0.0 71.1511 130.0 139.1004 120.0 157.0568 120.0 275.2381 110.0 276.2284 140.0 629.0566 130.0 END IONS BEGIN IONS SCANS=574 PEPMASS=411.2734 CHARGE=-1 COLLISION_ENERGY=0.0 183.1481 130.0 576.1959 140.0 END IONS BEGIN IONS SCANS=575 PEPMASS=566.3443 CHARGE=-1 COLLISION_ENERGY=0.0 78.9575 200.0 93.7925 120.0 136.0512 140.0 146.9889 130.0 173.0421 270.0 194.0515 170.0 209.1532 230.0 224.0648 390.0 281.2454 4700.0 282.2518 830.0 282.2988 180.0 284.2612 100.0 321.2416 100.0 506.3248 240.0 END IONS BEGIN IONS SCANS=576 PEPMASS=295.2267 CHARGE=-1 COLLISION_ENERGY=0.0 182.1251 200.0 183.1396 1300.0 184.1403 240.0 195.1357 440.0 195.1821 100.0 199.2963 140.0 END IONS BEGIN IONS SCANS=577 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=578 PEPMASS=341.2681 CHARGE=-1 COLLISION_ENERGY=0.0 142.1307 270.0 155.1361 110.0 281.272 120.0 412.5286 130.0 END IONS BEGIN IONS SCANS=579 PEPMASS=409.2563 CHARGE=-1 COLLISION_ENERGY=0.0 60.0174 380.0 108.9922 130.0 153.0903 120.0 180.1205 160.0 581.164 140.0 END IONS BEGIN IONS SCANS=580 PEPMASS=705.5258 CHARGE=-1 COLLISION_ENERGY=0.0 71.0492 190.0 72.9906 140.0 83.0496 270.0 99.0256 190.0 111.084 120.0 119.0342 210.0 125.0542 180.0 133.0266 120.0 135.0437 130.0 145.0758 100.0 152.9954 100.0 155.15 130.0 157.0086 220.0 177.0811 250.0 179.1141 100.0 219.0931 120.0 228.198 110.0 234.0708 150.0 236.9543 110.0 261.255 100.0 269.0711 150.0 281.2446 160.0 298.2197 170.0 301.2113 190.0 323.2561 180.0 341.2681 5300.0 342.2631 400.0 342.2742 810.0 343.2653 250.0 361.2346 170.0 361.8871 120.0 363.2476 370.0 364.249 140.0 364.2584 220.0 381.2196 190.0 423.2663 160.0 424.2668 200.0 490.0748 120.0 516.471 120.0 662.4349 140.0 END IONS BEGIN IONS SCANS=581 PEPMASS=371.2781 CHARGE=-1 COLLISION_ENERGY=0.0 60.0186 120.0 183.1317 220.0 256.2299 100.0 END IONS BEGIN IONS SCANS=582 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=583 PEPMASS=879.4932 CHARGE=-1 COLLISION_ENERGY=0.0 93.0346 180.0 125.0895 120.0 139.9941 220.0 299.1903 120.0 375.1859 110.0 479.3113 200.0 482.3615 160.0 656.3807 120.0 720.4432 170.0 751.4743 120.0 END IONS BEGIN IONS SCANS=584 PEPMASS=339.2532 CHARGE=-1 COLLISION_ENERGY=0.0 60.0173 280.0 83.0482 220.0 123.0777 130.0 162.0097 120.0 235.2132 190.0 END IONS BEGIN IONS SCANS=585 PEPMASS=367.2834 CHARGE=-1 COLLISION_ENERGY=0.0 97.0648 220.0 151.1127 100.0 166.0787 170.0 195.1329 140.0 197.1453 150.0 233.2153 210.0 307.2579 230.0 END IONS BEGIN IONS SCANS=586 PEPMASS=809.4507 CHARGE=-1 COLLISION_ENERGY=0.0 71.012 210.0 81.0359 180.0 83.052 200.0 89.0231 400.0 100.9336 110.0 101.0259 290.0 111.0825 1000.0 112.0835 200.0 127.3069 140.0 173.0792 920.0 174.0838 130.0 175.05 160.0 185.0388 130.0 235.0769 100.0 255.2314 430.0 397.1283 480.0 398.1241 240.0 429.0833 130.0 452.3638 120.0 501.0878 170.0 553.1933 110.0 555.2033 190.0 571.2229 380.0 715.3825 130.0 END IONS BEGIN IONS SCANS=587 PEPMASS=297.2419 CHARGE=-1 COLLISION_ENERGY=0.0 83.0154 180.0 127.0737 160.0 199.1269 260.0 END IONS BEGIN IONS SCANS=588 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=589 PEPMASS=407.2406 CHARGE=-1 COLLISION_ENERGY=0.0 75.0076 130.0 108.9906 250.0 114.051 280.0 181.0879 130.0 281.2761 110.0 295.2691 110.0 307.0861 110.0 339.2518 600.0 340.2516 300.0 361.2357 210.0 END IONS BEGIN IONS SCANS=590 PEPMASS=355.2853 CHARGE=-1 COLLISION_ENERGY=0.0 85.0712 150.0 161.0224 130.0 264.0344 160.0 END IONS BEGIN IONS SCANS=591 PEPMASS=297.2432 CHARGE=-1 COLLISION_ENERGY=0.0 87.0092 110.0 127.1142 210.0 153.1311 160.0 171.1037 480.0 172.1018 120.0 185.1162 100.0 237.2332 140.0 238.2202 140.0 255.2383 170.0 854.4182 130.0 END IONS BEGIN IONS SCANS=592 PEPMASS=377.2454 CHARGE=-1 COLLISION_ENERGY=0.0 96.9555 100.0 341.8106 280.0 END IONS BEGIN IONS SCANS=593 PEPMASS=823.4676 CHARGE=-1 COLLISION_ENERGY=0.0 71.013 220.0 87.008 310.0 89.0252 310.0 101.023 240.0 119.0345 200.0 125.0224 280.0 125.097 1200.0 126.1008 140.0 143.0316 280.0 167.0355 110.0 169.1042 130.0 187.0963 2100.0 187.1851 100.0 188.1008 240.0 219.3306 110.0 221.0614 180.0 255.231 1200.0 256.2401 130.0 397.1298 830.0 398.1247 130.0 416.1314 120.0 567.2431 320.0 585.2423 520.0 586.2324 130.0 END IONS BEGIN IONS SCANS=594 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=595 PEPMASS=891.4572 CHARGE=-1 COLLISION_ENERGY=0.0 126.9975 150.0 136.2739 170.0 187.1058 150.0 209.076 1300.0 210.0784 210.0 341.3047 100.0 343.0511 120.0 415.1468 150.0 429.2759 120.0 589.2113 850.0 590.2212 150.0 607.2247 290.0 687.0869 130.0 715.3241 140.0 784.4872 130.0 823.4809 150.0 824.4605 180.0 830.949 190.0 845.4383 1100.0 846.4676 870.0 847.4352 190.0 END IONS nf_output/clustering/specs_ms.mgf0000644000000000000000000060230214720040327016267 0ustar rootrootBEGIN IONS FEATURE_ID=1 PEPMASS=158.9774 SCANS=1 RTINSECONDS=67.468 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 70.9992 2.4E3 72.0025 4.0E2 72.9962 6.5E2 74.0011 2.0E2 114.9868 1.3E2 165.0954 1.7E2 230.9467 1.1E2 399.1481 2.1E2 END IONS BEGIN IONS FEATURE_ID=2 PEPMASS=226.9647 SCANS=2 RTINSECONDS=69.908 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 70.9989 1.1E3 71.0393 1.1E2 100.0406 1.3E2 114.9875 8.3E2 115.9870 1.4E2 567.5061 1.5E2 END IONS BEGIN IONS FEATURE_ID=5 PEPMASS=316.9473 SCANS=5 RTINSECONDS=76.947 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 111.0580 2.6E2 112.9855 4.0E3 113.0811 2.4E2 113.9314 1.0E2 113.9867 6.3E2 169.0962 1.3E2 180.9697 1.1E2 END IONS BEGIN IONS FEATURE_ID=10 PEPMASS=248.9597 SCANS=10 RTINSECONDS=79.297 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 112.9860 7.7E2 113.0387 1.3E2 142.4315 1.1E2 END IONS BEGIN IONS FEATURE_ID=11 PEPMASS=264.9337 SCANS=11 RTINSECONDS=79.297 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 102.0580 1.3E2 112.9860 7.4E2 128.0331 1.7E2 130.0846 1.3E2 131.4409 1.1E2 897.7563 1.2E2 END IONS BEGIN IONS FEATURE_ID=12 PEPMASS=332.9212 SCANS=12 RTINSECONDS=79.297 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 112.9848 4.2E3 113.0387 3.4E2 113.0820 2.3E2 113.9835 1.7E2 146.6148 1.3E2 182.0435 2.1E2 219.0311 1.2E2 791.8488 1.1E2 973.6334 1.7E2 END IONS BEGIN IONS FEATURE_ID=17 PEPMASS=341.1124 SCANS=17 RTINSECONDS=88.284 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 60.0162 2.0E2 71.0136 1.3E3 71.0579 1.3E2 85.0257 3.1E2 89.0245 1.7E2 101.0191 2.8E2 END IONS BEGIN IONS FEATURE_ID=18 PEPMASS=239.0779 SCANS=18 RTINSECONDS=92.701 CHARGE=1- MSLEVEL=2 72.9953 1.7E2 END IONS BEGIN IONS FEATURE_ID=20 PEPMASS=387.1146 SCANS=20 RTINSECONDS=92.701 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0128 1.2E3 85.0342 1.1E2 89.0236 2.1E3 101.0239 4.0E2 113.0292 1.8E2 114.0300 1.4E2 119.0334 6.4E2 END IONS BEGIN IONS FEATURE_ID=21 PEPMASS=341.1088 SCANS=21 RTINSECONDS=94.835 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 60.0169 2.4E2 71.0146 1.9E3 71.0399 2.5E2 72.0152 2.0E2 89.0234 1.8E2 99.0339 1.2E2 113.0246 1.4E2 116.0713 2.0E2 143.0354 1.1E2 END IONS BEGIN IONS FEATURE_ID=31 PEPMASS=290.0877 SCANS=31 RTINSECONDS=99.246 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 70.0325 4.9E2 71.0158 3.3E2 72.0103 4.5E2 72.0469 1.3E2 84.0481 3.0E2 113.0372 1.3E2 114.0195 3.6E2 128.0369 2.1E3 129.0188 3.1E2 130.0359 1.1E2 130.0877 1.7E3 130.1223 3.3E2 131.0446 1.5E2 132.1294 1.1E2 END IONS BEGIN IONS FEATURE_ID=38 PEPMASS=278.1248 SCANS=38 RTINSECONDS=101.403 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 60.9918 1.4E2 71.0172 1.7E2 73.0307 5.5E2 74.0249 1.3E3 75.0294 1.1E2 96.0803 3.8E2 101.0245 1.0E3 101.0674 2.8E2 101.0937 1.0E2 116.0733 1.6E4 116.6283 1.1E2 117.0725 1.1E3 117.1290 1.1E2 117.1752 1.1E2 118.0509 2.1E3 118.0665 1.3E2 118.1749 1.2E2 119.0558 1.0E2 139.9227 1.2E2 147.0518 1.6E2 158.0810 8.1E2 167.8860 1.4E2 168.1044 1.6E2 190.0683 2.1E2 212.0948 1.9E2 END IONS BEGIN IONS FEATURE_ID=45 PEPMASS=620.2436 SCANS=45 RTINSECONDS=101.403 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 73.0287 1.0E2 87.0461 1.8E2 89.0294 2.0E2 101.0256 4.0E2 116.0733 7.9E3 116.6612 1.1E2 117.0752 3.3E2 118.0484 1.5E2 119.0847 1.4E2 138.0955 1.3E2 157.1033 1.1E2 158.0904 1.2E2 188.0913 5.6E2 188.1498 1.0E2 227.0622 1.3E2 228.0777 1.9E2 END IONS BEGIN IONS FEATURE_ID=56 PEPMASS=133.0150 SCANS=56 RTINSECONDS=107.931 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 71.0144 5.1E2 72.9935 2.2E2 75.0094 2.0E2 76.0107 1.3E2 134.8533 1.6E2 END IONS BEGIN IONS FEATURE_ID=58 PEPMASS=195.0507 SCANS=58 RTINSECONDS=107.931 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0173 1.5E2 75.0098 4.4E2 85.0312 2.2E2 87.0115 2.9E2 97.0037 1.5E2 99.0097 3.4E2 105.0171 2.5E2 135.0377 1.1E2 148.0281 1.4E2 162.8388 1.6E2 END IONS BEGIN IONS FEATURE_ID=63 PEPMASS=290.0882 SCANS=63 RTINSECONDS=110.067 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 69.0353 1.2E2 70.0296 1.5E2 78.9606 1.0E2 84.0490 4.8E2 85.0333 2.2E2 88.0414 1.9E2 95.0223 1.7E2 101.0222 4.9E2 113.0327 3.6E2 113.0390 2.7E2 122.0529 1.9E2 128.0351 1.5E4 128.1372 7.9E2 128.5499 1.3E2 129.0374 5.8E2 130.0898 1.6E3 130.1963 1.1E2 130.4306 1.7E2 131.0825 3.4E2 138.0577 1.6E2 168.0710 2.5E2 170.0442 2.4E2 186.0338 1.6E2 200.0551 1.4E3 200.1464 1.1E2 212.0524 2.0E2 END IONS BEGIN IONS FEATURE_ID=66 PEPMASS=377.0870 SCANS=66 RTINSECONDS=110.067 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 60.0166 2.2E2 71.0127 3.7E2 71.0345 1.1E2 83.8932 1.0E2 85.0297 1.2E2 89.0236 6.2E2 101.0253 4.9E2 105.0217 1.0E2 136.0426 1.7E2 171.0644 1.5E2 END IONS BEGIN IONS FEATURE_ID=69 PEPMASS=215.0336 SCANS=69 RTINSECONDS=112.221 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 71.0149 2.0E2 73.0408 1.6E2 87.0584 1.3E2 624.3910 1.1E2 END IONS BEGIN IONS FEATURE_ID=80 PEPMASS=128.0361 SCANS=80 RTINSECONDS=123.27 CHARGE=1- MSLEVEL=2 128.0343 1.5E2 END IONS BEGIN IONS FEATURE_ID=84 PEPMASS=335.0575 SCANS=84 RTINSECONDS=123.27 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 71.0144 2.8E2 93.0355 5.9E2 99.0079 1.3E2 109.0306 2.4E2 126.0355 1.1E2 137.0245 4.5E3 138.0281 3.9E2 142.0460 1.1E2 157.0213 1.0E2 168.0371 2.5E2 173.0722 2.6E2 174.0303 1.1E2 204.0645 1.3E2 217.0371 1.2E2 254.8246 1.5E2 302.1184 1.2E2 319.1530 1.0E2 339.0843 1.3E2 END IONS BEGIN IONS FEATURE_ID=90 PEPMASS=290.0890 SCANS=90 RTINSECONDS=125.454 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 6 (0 removed due to low quality, 1 removed due to low cosine). 70.0270 1.5E2 70.0329 2.5E2 75.8106 1.4E2 79.9587 1.1E2 81.0341 3.3E2 84.0458 3.6E2 97.0332 1.6E2 98.0634 1.1E2 101.0253 7.5E2 107.0131 2.1E2 113.0364 1.7E2 126.0581 2.4E2 128.0355 2.5E4 128.0744 2.7E2 128.1391 9.8E2 129.0395 1.0E3 130.0392 1.4E2 130.0825 4.0E2 130.0878 2.2E3 131.0436 1.6E2 132.0454 1.1E2 140.0666 1.2E2 140.0724 2.0E2 154.0540 1.5E2 155.0539 3.1E2 156.0653 1.2E2 161.0360 1.8E2 168.0664 7.4E2 170.0414 4.9E2 170.0531 2.2E2 170.2173 1.3E2 182.0412 1.0E2 194.0683 1.7E2 200.0561 2.6E3 201.0619 2.8E2 970.4377 2.6E2 970.5627 1.1E2 END IONS BEGIN IONS FEATURE_ID=97 PEPMASS=191.0202 SCANS=97 RTINSECONDS=127.635 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 85.0290 7.0E2 85.0641 2.8E2 87.0101 1.4E3 111.0082 2.4E3 112.0151 1.1E2 129.0220 1.5E2 END IONS BEGIN IONS FEATURE_ID=100 PEPMASS=115.0047 SCANS=100 RTINSECONDS=134.136 CHARGE=1- MSLEVEL=2 73.0327 1.6E2 END IONS BEGIN IONS FEATURE_ID=107 PEPMASS=197.0460 SCANS=107 RTINSECONDS=136.289 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 72.9980 1.4E2 78.0330 2.6E2 123.0487 1.5E2 134.0338 1.2E2 END IONS BEGIN IONS FEATURE_ID=109 PEPMASS=377.0899 SCANS=109 RTINSECONDS=136.289 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 89.0253 4.8E2 98.0397 1.0E2 135.0458 3.0E2 149.0560 2.0E2 152.0286 1.4E2 155.0829 1.7E2 161.0475 2.7E2 161.4203 1.1E2 163.0444 1.3E2 179.0520 3.4E2 180.0677 3.4E2 181.0460 1.6E2 183.0796 2.6E2 207.0687 1.0E2 241.0900 1.3E2 259.0995 1.5E2 289.0810 1.2E2 341.1095 5.0E2 343.1121 1.3E2 END IONS BEGIN IONS FEATURE_ID=111 PEPMASS=395.1008 SCANS=111 RTINSECONDS=136.289 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0098 1.3E2 72.9938 2.9E3 73.0369 2.6E2 81.0347 1.7E2 85.0292 1.4E2 105.0369 1.9E2 107.0556 1.1E2 109.0521 1.1E2 123.0463 1.5E3 124.0459 1.5E2 135.0452 2.3E3 136.0488 4.0E2 151.0363 1.3E2 179.0339 5.6E2 197.0456 2.1E2 295.0683 1.2E2 END IONS BEGIN IONS FEATURE_ID=114 PEPMASS=415.1629 SCANS=114 RTINSECONDS=140.628 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 89.0240 2.7E2 101.0251 2.1E2 136.0504 1.2E2 139.0869 1.6E2 179.0287 1.9E2 191.1145 7.7E2 192.1081 2.8E2 247.1406 1.1E2 254.1051 1.6E2 301.1250 1.8E2 415.1620 2.9E3 415.3360 1.3E2 416.1694 6.3E2 417.1657 2.2E2 END IONS BEGIN IONS FEATURE_ID=116 PEPMASS=297.0717 SCANS=116 RTINSECONDS=149.758 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 65.0389 2.1E2 72.9950 2.3E2 75.0112 7.0E2 93.0372 8.0E2 93.0847 1.0E2 117.0242 1.5E2 136.0391 1.0E2 528.8830 1.4E2 END IONS BEGIN IONS FEATURE_ID=121 PEPMASS=293.1254 SCANS=121 RTINSECONDS=156.639 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 75.0106 5.5E2 84.0267 1.0E2 89.0264 5.8E2 101.0213 2.4E2 105.0312 1.2E2 113.0238 1.4E2 119.0332 6.4E2 119.0770 1.2E2 129.0855 1.3E2 131.0726 1.1E3 133.0297 5.3E2 133.9226 1.2E2 135.0324 2.4E3 135.1038 1.2E2 135.1367 1.4E2 161.0225 1.7E2 261.0579 1.3E2 293.1346 1.2E2 294.1270 1.0E2 377.6907 1.4E2 489.4050 1.4E2 END IONS BEGIN IONS FEATURE_ID=123 PEPMASS=327.0749 SCANS=123 RTINSECONDS=161.143 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 71.0122 4.2E2 72.9899 1.5E2 75.0102 3.0E3 75.0695 1.7E2 75.1096 1.0E2 87.0102 1.6E2 110.0253 2.0E2 116.0702 1.5E2 123.0439 1.3E2 129.0148 1.1E2 134.0423 1.8E2 135.0444 3.5E2 165.0405 1.7E2 187.0239 1.4E2 END IONS BEGIN IONS FEATURE_ID=125 PEPMASS=421.1661 SCANS=125 RTINSECONDS=163.443 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 78.9169 1.3E2 78.9592 1.5E2 111.0428 1.5E2 165.0369 2.3E2 END IONS BEGIN IONS FEATURE_ID=127 PEPMASS=421.1658 SCANS=127 RTINSECONDS=172.493 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 80.9217 1.4E2 223.0542 1.9E2 305.0575 1.2E2 423.1496 2.2E2 END IONS BEGIN IONS FEATURE_ID=129 PEPMASS=472.2040 SCANS=129 RTINSECONDS=172.493 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 89.0257 1.6E2 92.9286 1.3E2 119.0505 1.9E3 120.0504 1.8E2 130.9373 1.4E2 145.0277 1.3E2 165.0433 2.2E2 195.0467 1.5E2 199.6925 1.1E2 241.5940 1.1E2 269.0839 1.9E2 316.1703 3.3E3 316.3256 1.5E2 317.1734 6.7E2 335.1380 1.5E2 435.0480 1.2E2 436.2247 2.3E3 436.3732 1.1E2 437.2331 5.6E2 END IONS BEGIN IONS FEATURE_ID=130 PEPMASS=327.0751 SCANS=130 RTINSECONDS=174.816 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 61.0187 1.1E2 71.0147 1.3E2 72.9933 1.0E2 75.0090 1.6E3 75.6062 1.2E2 83.0519 1.1E2 104.9921 1.5E2 105.0226 1.8E2 107.0546 1.3E2 128.0393 2.2E2 133.0336 1.1E2 135.0449 7.4E2 165.0385 2.8E2 166.0406 1.1E2 END IONS BEGIN IONS FEATURE_ID=131 PEPMASS=448.1858 SCANS=131 RTINSECONDS=174.816 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 61.8836 1.3E2 61.9900 8.1E3 62.0624 4.2E2 62.3996 1.2E2 94.9815 2.0E2 102.0533 1.0E2 153.0455 1.7E2 170.0555 1.0E2 338.9581 1.1E2 450.1108 1.7E2 660.1230 1.3E2 END IONS BEGIN IONS FEATURE_ID=132 PEPMASS=297.0629 SCANS=132 RTINSECONDS=177.151 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 75.0100 3.2E3 79.0603 1.3E2 82.0298 1.3E2 89.0260 3.3E2 105.0251 2.4E2 108.0180 1.8E2 117.0160 1.0E2 117.0309 1.3E2 133.0293 3.4E2 134.0397 1.4E2 135.0432 9.5E2 135.0769 1.1E2 136.0335 2.7E2 162.8416 1.5E2 END IONS BEGIN IONS FEATURE_ID=136 PEPMASS=195.8109 SCANS=136 RTINSECONDS=193.368 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 10 (0 removed due to low quality, 9 removed due to low cosine). 160.8359 2.4E2 164.8334 1.3E2 551.8001 1.2E2 END IONS BEGIN IONS FEATURE_ID=138 PEPMASS=421.1661 SCANS=138 RTINSECONDS=193.368 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 96.9699 2.0E2 97.0309 2.3E2 98.0196 2.6E2 109.0343 1.1E2 122.0218 1.1E2 149.0180 2.4E2 181.0687 2.1E2 190.9521 1.1E2 215.0438 1.1E2 END IONS BEGIN IONS FEATURE_ID=141 PEPMASS=341.0898 SCANS=141 RTINSECONDS=195.637 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 8 (0 removed due to low quality, 7 removed due to low cosine). 71.0128 2.4E2 73.0270 2.3E2 75.0083 1.8E2 81.0322 1.2E2 87.0035 1.9E2 105.0180 1.6E2 117.0370 1.4E2 119.0495 4.3E2 123.0782 1.9E2 133.0643 1.8E2 134.0340 5.7E2 152.1064 1.5E2 161.0116 1.9E2 END IONS BEGIN IONS FEATURE_ID=145 PEPMASS=311.0768 SCANS=145 RTINSECONDS=233.191 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 10 (0 removed due to low quality, 8 removed due to low cosine). 75.0094 1.4E3 76.0123 1.6E2 83.0130 2.1E2 93.0326 2.9E2 105.0364 1.1E2 119.0522 1.3E3 119.0871 1.4E2 122.0287 1.3E2 129.0192 2.1E2 133.0352 1.3E2 134.0363 2.2E2 134.0420 1.1E2 135.0360 1.3E2 150.0485 1.5E2 161.0314 2.5E2 163.0330 2.1E2 163.0539 1.1E2 END IONS BEGIN IONS FEATURE_ID=146 PEPMASS=297.0591 SCANS=146 RTINSECONDS=235.395 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 60.0157 1.5E2 61.0142 1.6E2 75.0063 1.2E3 89.0191 2.2E2 107.0398 1.1E2 117.0099 2.2E2 133.0263 2.5E2 134.0361 4.3E2 135.0392 4.6E2 320.5132 1.2E2 810.6963 1.0E2 END IONS BEGIN IONS FEATURE_ID=147 PEPMASS=177.0180 SCANS=147 RTINSECONDS=237.601 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 77.0401 3.0E2 79.0534 9.7E2 82.0452 1.3E2 89.0372 1.2E3 89.0637 1.2E2 91.0540 1.8E2 91.0618 1.8E2 93.0327 3.2E2 105.0316 7.3E2 105.0572 1.2E2 106.0409 3.9E2 107.0492 1.3E3 107.0795 1.3E2 108.0210 1.6E2 108.0602 1.1E2 109.0316 1.7E2 112.8314 2.4E2 117.0312 5.0E2 117.0366 4.9E2 119.0508 1.7E2 132.0176 1.1E2 133.0277 1.7E3 133.0908 1.1E2 134.0350 8.6E3 134.1399 2.2E2 134.1440 2.1E2 134.3307 1.1E2 134.4763 1.1E2 134.7982 1.4E2 135.0430 4.9E4 135.5538 1.2E2 135.6186 1.3E2 135.6804 1.1E2 135.7979 1.0E2 136.0467 5.2E3 136.1325 1.7E2 136.1842 2.3E2 136.2651 1.1E2 137.0421 1.3E2 137.9420 1.1E2 149.0197 2.1E2 150.0249 2.0E2 152.0315 1.1E2 177.0157 1.4E3 178.0135 2.0E2 179.0399 1.8E2 196.0379 1.8E2 453.5813 1.0E2 465.3305 1.2E2 551.8469 2.8E2 END IONS BEGIN IONS FEATURE_ID=149 PEPMASS=309.0609 SCANS=149 RTINSECONDS=251.603 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0108 1.4E2 75.0077 1.0E3 85.0342 2.1E2 99.0091 5.9E2 101.0337 1.1E2 118.3429 1.2E2 119.0501 5.9E3 119.1414 3.1E2 119.3274 1.3E2 120.0517 8.9E2 125.0905 1.3E2 127.0502 1.5E2 129.0231 7.0E2 133.0277 7.7E2 134.0342 4.6E2 135.0423 1.1E3 136.0486 2.9E2 141.2667 1.6E2 147.0264 4.1E2 149.0375 5.7E2 151.0374 2.0E2 152.9905 2.3E2 161.0219 1.8E3 162.0279 6.4E2 163.0375 7.6E3 163.5622 1.0E2 164.0401 1.1E3 165.0397 2.4E3 165.0924 2.9E2 165.1503 1.4E2 167.0191 1.1E2 179.0317 1.6E3 180.0299 1.2E2 193.0464 5.2E2 194.0561 1.3E2 206.0326 1.0E2 281.0470 1.3E2 311.0050 2.0E2 END IONS BEGIN IONS FEATURE_ID=150 PEPMASS=377.0851 SCANS=150 RTINSECONDS=251.603 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 65.0381 1.1E2 72.9926 1.2E3 73.0102 1.4E2 96.9680 1.2E2 107.0458 1.8E2 113.0251 2.0E2 123.0458 6.4E2 132.0167 2.2E2 133.0269 5.3E2 134.0400 3.5E2 135.0452 6.0E3 135.5137 1.3E2 136.0452 3.8E2 136.0498 2.2E2 137.1569 1.2E2 149.0229 1.3E2 161.0183 3.2E2 161.0241 4.5E2 177.0130 1.1E2 179.0323 2.4E2 269.0754 1.2E2 273.0728 1.5E2 END IONS BEGIN IONS FEATURE_ID=151 PEPMASS=179.0332 SCANS=151 RTINSECONDS=254.044 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 79.0539 1.4E2 89.0388 3.8E2 106.0469 1.5E2 134.0350 1.0E2 135.0423 1.6E2 END IONS BEGIN IONS FEATURE_ID=155 PEPMASS=557.0899 SCANS=155 RTINSECONDS=265.392 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 105.0186 1.2E3 134.0381 3.2E2 157.0251 8.1E2 161.0247 8.5E2 162.0328 1.6E2 179.0359 6.1E2 179.0812 1.2E2 180.0415 1.9E2 183.0034 1.8E2 184.0103 1.8E2 201.0149 2.5E3 201.1035 1.9E2 202.0220 3.6E2 215.0325 2.6E2 289.0308 3.4E2 290.0352 2.0E2 335.0490 1.0E2 END IONS BEGIN IONS FEATURE_ID=156 PEPMASS=695.1422 SCANS=156 RTINSECONDS=265.392 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 3 (0 removed due to low quality, 2 removed due to low cosine). 72.9892 1.7E2 77.0414 1.2E2 97.0033 2.9E2 109.0262 9.0E2 133.0213 1.2E2 135.0433 4.4E2 136.0423 1.5E2 157.0354 1.7E2 161.0243 1.5E2 179.0286 1.0E3 179.0775 1.6E2 185.0234 3.3E2 186.0359 2.5E2 197.0403 7.0E2 197.1070 1.1E2 201.0255 1.7E2 221.2310 1.0E2 225.0856 1.5E2 240.0650 1.9E2 242.9873 1.6E2 251.0732 1.5E2 268.0914 5.8E2 269.0678 1.5E2 270.0795 1.3E2 280.0904 1.9E2 285.0752 2.3E2 294.0693 4.3E2 295.0572 5.7E2 296.0700 1.6E2 312.0776 7.2E2 313.0794 1.1E2 330.0935 2.0E2 355.0343 1.8E2 356.0745 1.7E2 357.0790 1.0E2 395.0748 2.0E2 END IONS BEGIN IONS FEATURE_ID=157 PEPMASS=267.0484 SCANS=157 RTINSECONDS=269.738 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 10 (0 removed due to low quality, 9 removed due to low cosine). 75.0068 9.6E2 103.0056 1.4E2 105.0154 1.4E3 132.0131 1.3E2 133.0256 1.0E3 134.0230 1.2E2 135.0405 4.0E2 161.0185 3.3E2 END IONS BEGIN IONS FEATURE_ID=161 PEPMASS=377.0857 SCANS=161 RTINSECONDS=269.738 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 72.9897 2.6E2 119.0356 1.5E2 135.0453 1.4E3 136.0482 5.2E2 147.0212 1.2E2 149.0545 1.4E2 161.0230 1.8E3 161.1260 1.0E2 162.0262 3.2E2 164.0426 1.2E2 179.0333 6.9E2 197.0509 2.3E2 198.0493 3.5E2 246.0767 1.1E2 260.7151 1.0E2 262.9103 1.7E2 341.1166 1.6E2 379.1961 5.3E2 379.2625 1.2E2 END IONS BEGIN IONS FEATURE_ID=162 PEPMASS=557.0890 SCANS=162 RTINSECONDS=269.738 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 105.0192 4.1E2 105.0450 1.4E2 157.0220 1.0E2 179.0358 2.0E2 201.0161 6.8E2 215.0383 1.0E2 219.0527 1.4E2 267.0439 5.3E2 268.0462 2.6E2 289.0305 3.7E3 289.1029 2.5E2 289.1871 1.7E2 290.0357 5.8E2 291.0182 1.3E2 330.1357 1.3E2 395.0707 1.2E2 557.1082 1.3E2 559.1622 1.5E2 END IONS BEGIN IONS FEATURE_ID=163 PEPMASS=706.1729 SCANS=163 RTINSECONDS=269.738 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 109.0444 1.3E2 135.0527 1.7E2 136.0435 1.6E2 179.0347 3.4E2 197.0405 4.8E2 198.0465 1.2E2 210.1284 1.3E2 212.0533 1.1E2 226.0609 1.3E2 241.0913 1.1E2 257.0585 1.1E2 281.0490 1.5E2 332.1628 1.1E2 348.1592 1.2E2 376.1603 1.6E2 382.0149 1.4E2 392.1834 1.2E2 402.1362 1.2E2 420.1484 2.8E2 422.1404 1.0E2 427.1392 1.6E2 438.1717 1.1E2 468.0944 1.5E2 530.0878 1.3E2 618.1606 2.6E2 662.1804 2.4E2 663.1897 1.2E2 688.1571 1.5E2 706.1769 7.9E2 707.2150 3.6E2 709.1860 2.1E2 END IONS BEGIN IONS FEATURE_ID=166 PEPMASS=311.0748 SCANS=166 RTINSECONDS=271.909 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 69.0430 1.5E2 71.0137 1.3E2 75.0069 1.1E3 75.9555 1.0E2 85.0309 1.8E2 87.0062 1.9E2 88.0128 1.8E2 93.0327 2.5E2 119.0509 1.8E3 120.0549 2.4E2 133.0256 1.5E2 133.0305 1.5E2 164.0383 1.5E2 END IONS BEGIN IONS FEATURE_ID=168 PEPMASS=325.0895 SCANS=168 RTINSECONDS=283.415 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 75.0105 1.1E3 77.0391 1.0E2 93.0338 2.3E2 105.0394 1.8E2 117.0341 2.9E2 119.0491 5.2E2 120.0558 1.4E2 121.0608 1.2E2 133.0359 1.1E2 134.0361 8.1E2 135.0487 1.3E2 149.0193 1.6E2 161.0234 5.5E2 163.0393 3.3E2 179.0532 1.2E2 183.0428 1.1E2 197.0551 2.2E2 207.0339 1.0E2 670.5752 1.1E2 END IONS BEGIN IONS FEATURE_ID=169 PEPMASS=695.1438 SCANS=169 RTINSECONDS=285.883 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 72.9931 2.3E2 109.0270 2.7E2 135.0444 1.1E3 136.0437 2.4E2 141.0135 1.2E2 161.0219 3.5E2 179.0361 3.4E2 180.0366 2.8E2 184.0415 1.1E2 185.0200 4.8E2 197.0432 3.6E2 197.0767 1.3E2 203.0293 1.8E2 223.0729 1.2E2 225.0911 1.5E2 228.0287 1.0E2 239.0721 1.8E2 241.0750 1.2E2 251.0734 3.0E2 253.0454 3.8E2 268.0976 2.6E2 277.0584 2.7E2 278.0500 1.4E2 284.0903 1.6E2 294.0740 6.8E2 295.0646 8.5E2 312.0887 8.4E2 312.1571 1.1E2 339.0750 1.5E2 354.0566 2.6E2 358.0842 1.3E2 533.1346 1.0E2 617.0235 2.6E2 END IONS BEGIN IONS FEATURE_ID=170 PEPMASS=325.0911 SCANS=170 RTINSECONDS=293.389 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 69.0333 2.2E2 75.0102 7.7E2 88.7756 1.5E2 106.0393 2.2E2 117.0377 1.8E2 119.0494 8.3E2 130.0402 1.4E2 133.0246 7.5E2 134.0382 4.1E2 135.0504 1.2E2 157.0301 1.2E2 161.0244 1.7E2 163.0391 1.2E2 252.0785 1.5E2 END IONS BEGIN IONS FEATURE_ID=171 PEPMASS=309.0605 SCANS=171 RTINSECONDS=295.828 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 71.0159 3.8E2 72.9930 2.0E2 75.0104 1.2E3 93.0338 2.2E2 99.0135 3.4E2 101.0226 1.0E2 105.0226 1.7E2 118.0389 1.2E2 119.0483 1.2E3 120.0529 2.2E2 132.0167 1.2E2 133.0276 1.3E3 133.0867 1.0E2 134.0290 2.1E2 135.0422 1.9E3 136.0466 5.2E2 142.0036 1.8E2 145.0224 1.4E2 161.0272 6.0E2 177.0604 2.6E2 221.0544 1.1E2 END IONS BEGIN IONS FEATURE_ID=172 PEPMASS=341.0866 SCANS=172 RTINSECONDS=298.135 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 71.0144 3.6E2 73.0295 4.0E2 75.0082 4.2E2 77.0122 1.0E2 89.0419 2.3E2 105.0770 1.2E2 106.0390 1.3E2 117.0339 9.6E2 119.0496 1.3E2 133.0261 2.1E2 134.0358 5.5E3 134.1160 1.5E2 134.1427 1.5E2 135.0417 5.6E2 147.0469 1.8E2 149.0596 3.0E2 178.0227 1.8E2 END IONS BEGIN IONS FEATURE_ID=173 PEPMASS=706.1745 SCANS=173 RTINSECONDS=305.209 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 135.0440 5.3E2 136.0431 1.1E2 179.0320 1.9E2 180.0310 2.2E2 193.0151 4.1E2 197.0475 1.6E2 198.0495 1.4E2 269.0707 1.1E2 323.0906 1.0E2 335.0605 1.1E2 356.1284 1.8E2 371.1227 2.6E2 376.1516 4.9E2 402.1128 1.0E2 405.1510 1.0E2 420.1380 1.3E2 438.1520 1.8E2 439.9955 1.1E2 440.0574 1.6E2 464.1232 2.0E2 512.1921 1.8E2 519.1349 1.2E2 526.1350 1.2E2 527.1430 3.0E2 547.1040 1.6E2 618.1596 1.3E2 663.2158 1.2E2 706.1763 1.7E3 706.3552 1.2E2 706.4094 1.5E2 707.1794 5.8E2 707.3859 1.4E2 708.1978 3.8E2 709.1726 1.4E2 END IONS BEGIN IONS FEATURE_ID=174 PEPMASS=473.2002 SCANS=174 RTINSECONDS=307.506 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 89.0253 1.4E2 113.0214 1.1E2 116.9668 1.2E2 120.0502 1.5E2 153.0885 1.2E2 161.0539 2.1E2 205.1160 2.7E2 311.0599 2.4E2 312.0580 1.6E2 318.1405 1.8E2 END IONS BEGIN IONS FEATURE_ID=175 PEPMASS=479.0813 SCANS=175 RTINSECONDS=345.264 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 99.0433 1.7E2 112.0060 2.0E2 148.9799 1.9E2 149.0215 1.8E2 153.0198 1.0E2 153.7001 1.2E2 170.0137 1.3E2 178.9968 2.1E2 219.0506 1.9E2 228.0314 1.1E2 242.0185 5.1E2 243.0296 1.7E2 259.0154 1.1E2 271.0209 7.0E2 272.0263 1.6E2 287.0170 5.4E2 287.0840 1.1E2 288.0187 2.9E2 289.0074 1.5E2 295.0697 1.7E2 316.0206 1.5E3 317.0218 2.7E2 END IONS BEGIN IONS FEATURE_ID=176 PEPMASS=281.0650 SCANS=176 RTINSECONDS=375.908 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 75.0084 1.6E2 93.0312 2.2E2 119.0517 1.2E2 135.0443 1.8E2 END IONS BEGIN IONS FEATURE_ID=177 PEPMASS=695.1431 SCANS=177 RTINSECONDS=380.887 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9950 1.4E2 98.0068 2.3E2 109.0306 9.2E2 109.0617 2.5E2 109.6338 1.6E2 117.0326 1.6E2 135.0447 2.9E2 148.0474 1.0E2 151.0370 3.4E2 161.0296 2.1E2 179.0330 5.0E2 180.0405 1.9E2 185.0208 3.4E2 186.0344 3.0E2 197.0414 3.3E2 204.0371 1.6E2 207.0406 1.2E2 239.0637 1.3E2 241.0825 2.5E2 251.0788 1.2E2 254.0424 1.7E2 268.1034 1.4E2 269.0764 1.7E2 287.1911 1.0E2 292.9894 1.5E2 295.0567 5.7E2 296.0598 3.1E2 312.0833 2.5E2 313.0682 3.0E2 453.0236 1.3E2 542.0669 1.1E2 635.2121 1.4E2 END IONS BEGIN IONS FEATURE_ID=178 PEPMASS=479.0810 SCANS=178 RTINSECONDS=383.357 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 72.9902 2.6E2 88.0364 1.2E2 99.0417 6.2E2 101.7311 1.0E2 119.4860 1.6E2 150.9991 1.8E2 151.0047 3.3E2 159.0492 1.2E2 214.0298 1.6E2 225.1123 1.3E2 242.0177 1.2E2 243.0291 1.2E2 243.9989 2.0E2 257.0354 1.6E2 270.0064 1.5E2 270.0130 4.1E2 271.0148 1.3E2 271.0227 7.2E2 271.0802 1.4E2 272.0310 1.8E2 287.0182 2.3E2 288.0183 1.1E2 301.9049 1.3E2 303.0447 1.6E2 316.0193 4.6E3 316.1756 1.1E2 317.0221 2.0E3 318.0293 3.1E2 318.0399 1.2E2 333.9760 1.1E2 346.9253 1.7E2 385.1312 1.1E2 393.9637 1.0E2 410.1304 1.1E2 479.0796 2.3E3 479.2331 2.6E2 480.0780 6.2E2 480.9536 1.1E2 481.1077 2.3E2 481.2264 1.3E2 717.1483 1.2E2 END IONS BEGIN IONS FEATURE_ID=180 PEPMASS=347.0757 SCANS=180 RTINSECONDS=385.793 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 87.0092 1.7E2 109.0291 7.9E2 119.0483 2.1E2 135.0401 2.7E2 159.0750 1.0E2 161.0596 1.3E3 162.0598 1.0E2 178.0232 1.5E2 185.0257 1.1E2 185.0560 2.3E2 187.0763 3.0E2 191.0661 1.6E2 199.0715 2.1E2 211.0769 1.0E2 215.1038 4.2E2 261.1177 1.3E2 END IONS BEGIN IONS FEATURE_ID=181 PEPMASS=281.0648 SCANS=181 RTINSECONDS=388.317 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 79.9543 1.6E2 119.0497 1.8E3 119.1194 1.1E2 120.0546 2.4E2 120.3918 1.1E2 135.0271 9.0E2 157.0254 1.2E2 162.0214 2.2E2 163.0356 1.5E3 164.0438 1.8E2 183.0515 1.1E2 198.9911 1.4E2 207.0522 2.3E2 352.7779 2.7E2 END IONS BEGIN IONS FEATURE_ID=182 PEPMASS=295.0805 SCANS=182 RTINSECONDS=388.317 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 75.0056 1.6E2 79.9645 2.2E2 85.0297 1.1E2 87.0431 2.5E2 117.0330 1.6E2 119.0463 5.8E2 133.0293 3.4E2 133.0718 1.1E2 135.0398 1.8E2 901.8139 1.1E2 END IONS BEGIN IONS FEATURE_ID=183 PEPMASS=557.1729 SCANS=183 RTINSECONDS=388.317 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 135.0450 1.7E2 180.0392 1.9E2 189.0425 1.2E2 227.0860 1.5E2 241.0449 1.4E2 268.1652 1.1E2 335.0448 2.8E2 338.9988 1.2E2 END IONS BEGIN IONS FEATURE_ID=185 PEPMASS=555.1581 SCANS=185 RTINSECONDS=407.806 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 89.0254 1.9E2 119.0491 1.2E2 122.0576 2.6E2 129.8709 1.5E2 135.0421 2.2E2 151.0361 1.6E2 161.0194 2.9E2 239.0776 1.0E2 269.0777 1.1E2 313.0550 1.4E2 335.0472 2.3E2 350.0449 2.0E2 375.0951 1.4E2 END IONS BEGIN IONS FEATURE_ID=186 PEPMASS=565.1890 SCANS=186 RTINSECONDS=410.248 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 179.0308 2.1E2 212.0784 1.5E2 239.0510 1.2E2 245.0725 1.1E2 324.1009 1.0E2 347.0046 1.1E2 END IONS BEGIN IONS FEATURE_ID=187 PEPMASS=281.0649 SCANS=187 RTINSECONDS=415.356 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 119.0468 1.5E2 121.0457 1.8E2 251.8583 1.0E2 302.8098 1.0E2 806.4909 2.8E2 END IONS BEGIN IONS FEATURE_ID=188 PEPMASS=163.0385 SCANS=188 RTINSECONDS=427.669 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 65.0390 2.8E2 79.9614 1.1E2 93.0314 5.7E2 93.0583 1.3E2 117.0286 1.3E2 396.8529 1.6E2 564.9920 1.0E2 END IONS BEGIN IONS FEATURE_ID=189 PEPMASS=251.0544 SCANS=189 RTINSECONDS=440.428 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 75.0079 2.6E2 76.0110 2.1E2 93.0336 1.1E2 105.0174 3.0E2 112.0418 2.2E2 119.0526 1.6E2 END IONS BEGIN IONS FEATURE_ID=190 PEPMASS=163.0387 SCANS=190 RTINSECONDS=467.517 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 91.0522 1.3E2 93.0398 2.9E2 94.0391 2.5E2 117.0277 1.3E2 119.0536 3.2E2 END IONS BEGIN IONS FEATURE_ID=191 PEPMASS=449.2002 SCANS=191 RTINSECONDS=467.517 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 71.0134 4.9E2 71.0384 1.3E2 89.0307 1.1E2 95.0117 1.2E2 99.0453 3.0E2 107.0124 1.3E2 113.0287 1.3E2 155.0676 1.2E2 209.1131 4.2E2 210.1158 1.9E2 END IONS BEGIN IONS FEATURE_ID=192 PEPMASS=471.1824 SCANS=192 RTINSECONDS=467.517 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 71.0150 2.7E2 97.0074 1.4E2 109.0296 1.4E2 109.0727 1.1E2 113.0283 2.6E2 141.0152 2.1E2 148.9098 1.0E2 159.0349 1.1E2 207.1360 1.2E2 225.1442 2.0E2 231.0979 4.0E2 232.1003 1.7E2 233.1038 1.8E2 249.1060 3.1E2 273.1143 1.4E2 292.1153 1.1E2 307.1479 1.8E2 633.5078 1.9E2 743.0288 1.2E2 END IONS BEGIN IONS FEATURE_ID=197 PEPMASS=415.1953 SCANS=197 RTINSECONDS=489.415 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0213 1.7E2 89.0222 1.0E2 179.0479 1.2E2 254.0807 1.1E2 268.1228 1.1E2 279.1249 1.1E2 END IONS BEGIN IONS FEATURE_ID=198 PEPMASS=706.1743 SCANS=198 RTINSECONDS=491.779 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 179.0214 1.1E2 197.0406 2.7E2 224.0555 3.5E2 266.1478 2.2E2 279.0611 1.2E2 333.1731 1.1E2 345.0897 1.3E2 348.1619 2.4E2 372.0574 2.0E2 392.1497 1.4E2 394.1611 1.3E2 420.1310 3.9E2 464.1324 2.9E2 468.0912 1.1E2 508.1168 2.8E2 509.1251 2.4E2 536.9884 1.3E2 574.2149 1.2E2 591.1911 1.1E2 618.1645 1.7E2 706.1705 1.3E3 707.1844 8.0E2 707.3791 1.8E2 708.2318 1.2E2 709.1300 1.5E2 END IONS BEGIN IONS FEATURE_ID=199 PEPMASS=309.1538 SCANS=199 RTINSECONDS=501.042 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 71.0285 1.1E2 86.9805 1.2E2 109.0279 1.5E2 117.0328 1.4E2 120.0514 1.1E2 134.0357 1.9E3 134.0906 1.2E2 135.0393 2.3E2 161.0196 1.4E2 163.1065 1.4E2 203.8282 2.3E2 207.0400 1.0E2 211.0633 1.1E2 399.3154 1.3E2 END IONS BEGIN IONS FEATURE_ID=200 PEPMASS=299.1252 SCANS=200 RTINSECONDS=503.299 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 80.9662 2.0E2 132.0420 2.4E2 END IONS BEGIN IONS FEATURE_ID=201 PEPMASS=471.1834 SCANS=201 RTINSECONDS=510.538 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 89.0261 1.2E2 95.0159 1.0E2 99.0432 1.4E2 101.0192 1.3E2 107.1335 1.5E2 132.0513 1.6E2 141.0184 1.5E2 189.0821 1.3E2 190.0901 1.3E2 208.0322 2.2E2 209.1162 3.1E2 225.1420 1.2E2 231.0945 9.6E2 231.1722 1.1E2 249.1132 1.7E2 251.1195 1.4E2 393.1585 1.4E2 411.1452 1.2E2 END IONS BEGIN IONS FEATURE_ID=202 PEPMASS=921.3886 SCANS=202 RTINSECONDS=510.538 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 71.0093 1.8E2 101.0241 2.3E2 113.0190 2.6E2 119.0314 1.3E2 179.0553 1.4E2 209.1093 2.7E2 225.1431 2.1E2 231.0982 5.0E2 249.1053 1.8E2 258.0841 1.2E2 269.1447 1.2E2 291.1176 4.4E3 291.1962 1.8E2 291.2768 1.7E2 292.1197 1.5E3 292.1791 2.0E2 307.1447 1.2E2 319.1350 1.8E2 385.1145 1.7E2 389.1701 1.4E2 411.1620 1.8E3 412.1646 4.0E2 413.0823 1.2E2 413.1422 1.1E2 422.8552 1.4E2 429.1495 1.4E2 449.1941 1.1E2 450.2091 1.8E2 471.1838 1.0E4 471.8625 1.7E2 471.9191 1.2E2 472.1857 2.5E3 472.3081 1.8E2 473.1754 4.6E2 473.1867 5.3E2 474.1915 1.2E2 808.0424 1.1E2 845.2779 1.1E2 END IONS BEGIN IONS FEATURE_ID=205 PEPMASS=449.2005 SCANS=205 RTINSECONDS=520 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 71.0124 4.4E2 85.0316 1.9E2 89.0232 2.2E2 95.0135 1.4E2 99.0452 5.9E2 101.0214 3.7E2 109.0758 1.0E2 131.0359 1.4E2 165.1285 1.1E2 191.1031 1.5E2 207.1393 2.0E2 208.1441 1.1E2 209.1143 8.1E2 209.1571 1.7E2 210.1273 1.3E2 227.1212 2.6E2 251.1391 1.6E2 END IONS BEGIN IONS FEATURE_ID=210 PEPMASS=415.1955 SCANS=210 RTINSECONDS=527.167 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 119.0451 1.1E2 133.0269 1.5E2 141.0906 1.4E2 152.0640 1.3E2 256.0235 1.7E2 END IONS BEGIN IONS FEATURE_ID=211 PEPMASS=405.1669 SCANS=211 RTINSECONDS=529.545 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 207.0603 1.6E2 301.0095 1.1E2 370.9145 1.4E2 END IONS BEGIN IONS FEATURE_ID=212 PEPMASS=627.1325 SCANS=212 RTINSECONDS=531.771 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 72.9915 1.7E2 105.0181 2.6E3 105.0754 1.3E2 106.0218 1.1E2 109.0348 1.4E2 133.0424 1.2E2 135.0391 2.0E2 136.0508 1.1E2 161.0224 4.6E3 161.1383 1.4E2 161.4838 1.1E2 162.0263 1.2E2 179.0388 4.7E2 197.0419 7.8E2 200.2322 1.2E2 212.9373 2.3E2 243.0627 2.4E2 255.0851 1.1E2 258.1503 1.0E2 267.0509 7.8E2 297.0749 1.7E2 334.9830 2.7E2 341.0576 2.5E2 359.0747 6.8E2 360.0778 2.8E2 383.9799 1.2E2 409.0145 1.1E2 416.2127 1.7E2 439.0365 1.1E2 443.0860 1.0E2 447.0739 1.7E2 447.9636 1.5E2 461.1549 1.2E2 470.0539 1.1E2 521.1086 1.5E2 540.2370 1.0E2 543.0477 1.4E2 595.1722 1.2E2 627.1336 9.8E2 627.4347 1.2E2 627.9972 2.3E2 628.1295 8.6E2 629.1356 1.8E2 630.0512 1.2E2 754.0378 1.1E2 END IONS BEGIN IONS FEATURE_ID=214 PEPMASS=569.0938 SCANS=214 RTINSECONDS=538.624 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9936 1.7E3 73.0703 1.2E2 81.0344 1.4E2 96.9608 2.2E2 108.0204 1.3E2 109.0296 7.1E2 121.0258 1.6E2 123.0494 4.9E2 135.0447 4.7E3 135.1446 3.1E2 135.2145 1.2E2 136.0479 1.8E2 137.0193 1.2E2 151.0294 1.0E2 161.0568 5.0E2 175.0359 1.1E2 179.0359 1.4E3 180.0480 1.3E2 185.0591 4.8E2 186.0600 1.8E2 197.0421 1.1E3 198.0561 1.2E2 207.1291 1.3E2 211.0550 2.5E2 212.0853 1.3E2 213.0863 2.1E2 215.1081 7.1E2 216.1065 2.2E2 223.0725 1.4E2 235.0198 1.4E2 239.0659 2.5E2 240.0823 1.8E2 241.0861 2.0E3 241.1528 1.5E2 241.2122 1.1E2 242.0906 2.4E2 251.0624 3.2E2 252.0757 2.7E2 255.0632 1.4E2 257.0719 3.0E2 259.0976 1.2E2 267.0584 1.2E2 284.0565 2.5E2 285.0703 4.5E2 291.1262 1.0E2 301.0736 1.1E2 327.0565 1.4E2 654.4836 1.2E2 975.1094 1.7E2 END IONS BEGIN IONS FEATURE_ID=216 PEPMASS=295.0806 SCANS=216 RTINSECONDS=543.394 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9956 1.2E2 75.0087 1.2E3 104.0261 1.5E2 133.0485 2.2E2 134.0358 2.6E2 180.8335 1.7E2 END IONS BEGIN IONS FEATURE_ID=217 PEPMASS=571.1071 SCANS=217 RTINSECONDS=545.65 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9930 7.2E2 78.9429 1.2E2 135.0460 1.4E3 137.0498 2.1E2 138.1342 1.1E2 148.0217 1.8E2 179.0309 5.9E2 180.0358 1.6E2 186.0633 1.4E2 197.0436 2.9E2 198.0445 1.9E2 215.1015 2.5E2 216.1049 2.1E2 222.0641 1.9E2 223.0735 2.1E2 239.0679 1.3E2 240.0826 1.5E2 241.0865 1.2E3 241.1709 1.1E2 242.0808 1.3E2 265.0654 1.4E2 267.0637 1.0E2 286.0775 1.2E2 288.0794 1.2E2 295.0617 1.6E2 END IONS BEGIN IONS FEATURE_ID=218 PEPMASS=539.1171 SCANS=218 RTINSECONDS=552.622 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 8 (0 removed due to low quality, 7 removed due to low cosine). 72.9937 2.6E2 79.0600 1.1E2 107.0493 1.2E2 110.0313 1.2E2 125.0485 1.5E2 133.0303 1.2E2 135.0452 1.8E3 135.1452 1.0E2 136.0519 1.3E2 148.9016 1.1E2 149.0645 1.1E2 159.0481 1.4E2 161.0228 1.4E3 161.0855 1.2E2 162.0287 2.1E2 175.0334 1.6E2 179.0369 4.6E2 190.9942 1.7E2 197.0398 4.8E2 231.1008 1.5E2 251.0707 1.1E2 267.0617 1.8E2 269.0831 2.1E2 279.0581 1.8E2 297.0733 4.0E2 351.0687 1.3E2 END IONS BEGIN IONS FEATURE_ID=220 PEPMASS=569.0938 SCANS=220 RTINSECONDS=555.067 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9925 2.3E2 135.0442 2.7E3 136.0483 3.4E2 136.0829 1.0E2 137.0480 1.9E2 151.0407 4.8E2 179.0308 1.2E3 180.0331 1.2E2 197.0436 2.7E3 197.1386 1.9E2 197.1723 1.1E2 198.0486 3.0E2 213.0854 1.8E2 215.1040 7.3E2 230.3636 1.9E2 240.0747 2.5E2 241.0894 1.2E3 242.0901 1.1E2 243.0690 1.2E2 243.1172 1.1E2 257.0863 2.2E2 259.0970 7.5E2 260.1083 2.1E2 283.0599 2.9E2 285.0724 1.3E3 285.1432 1.7E2 286.0826 3.2E2 299.0427 1.3E2 301.0686 2.2E2 301.5101 1.2E2 302.0674 1.7E2 311.0552 4.1E2 329.0691 4.7E2 347.0787 3.3E2 348.0711 4.2E2 348.1252 1.1E2 349.0504 1.2E2 355.0784 1.0E2 373.0772 1.4E2 390.9875 1.5E2 393.1244 1.1E2 429.0034 1.1E2 439.1349 3.7E2 440.1296 2.5E2 465.1171 2.2E2 481.1101 3.9E2 483.1415 2.7E2 493.0992 1.4E2 509.1104 1.6E2 527.1092 4.3E2 528.1175 1.3E2 531.0572 1.4E2 531.2665 1.5E2 535.0807 1.1E2 565.0578 1.6E2 571.0989 1.5E3 571.1798 2.2E2 571.2712 1.4E2 572.1183 4.2E2 END IONS BEGIN IONS FEATURE_ID=221 PEPMASS=293.0655 SCANS=221 RTINSECONDS=567.038 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9977 1.5E2 75.0104 5.0E2 75.0367 1.1E2 93.0344 2.2E2 117.0342 9.0E2 119.0511 7.0E2 120.0541 2.1E2 120.9373 1.1E2 129.0212 1.9E2 133.0264 3.3E2 133.0502 1.7E2 134.0286 1.6E2 135.0369 2.5E2 145.0282 7.3E2 145.0887 1.3E2 161.0239 2.8E2 END IONS BEGIN IONS FEATURE_ID=222 PEPMASS=339.0501 SCANS=222 RTINSECONDS=571.998 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 85.0305 1.0E2 87.0051 2.5E2 109.0273 1.1E2 115.0773 1.4E2 145.0466 1.2E2 157.0292 5.6E2 158.0310 1.7E2 181.0679 2.4E2 196.0434 1.6E2 197.0607 2.7E2 207.0535 1.7E2 220.0523 1.1E2 221.0600 2.5E2 223.0353 1.4E2 226.0626 1.4E2 229.0117 4.9E2 230.0119 1.8E2 237.0545 1.5E2 248.0489 1.2E2 249.0565 2.2E2 250.0577 2.3E2 264.0477 1.8E2 265.0441 1.8E2 267.0639 2.3E2 277.0586 2.8E2 END IONS BEGIN IONS FEATURE_ID=224 PEPMASS=537.1022 SCANS=224 RTINSECONDS=577.046 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 12 (0 removed due to low quality, 8 removed due to low cosine). 68.0248 1.9E2 71.0163 1.3E2 72.9941 3.4E3 72.9970 3.5E2 73.9945 2.3E2 74.9987 2.0E2 83.0115 1.7E2 85.0282 1.8E2 105.9110 1.6E2 107.0524 1.7E2 109.0307 1.9E3 109.0576 1.3E2 110.0257 1.2E2 121.0290 2.4E2 123.0444 2.4E3 133.0227 1.2E2 133.0307 7.8E2 133.0630 1.1E2 134.0349 3.1E2 134.0650 1.1E2 134.9461 1.0E2 135.0445 1.6E4 135.1010 3.9E2 135.1418 1.8E2 135.1524 1.1E2 135.3070 1.0E2 136.0435 3.7E2 136.0500 7.2E2 137.0203 1.1E2 139.0370 1.1E2 143.0465 2.8E2 145.0234 1.9E2 145.0300 1.0E2 146.0286 1.4E2 147.0471 5.7E2 151.0345 1.2E2 151.0410 1.1E2 157.9681 1.0E2 159.0381 3.5E2 159.0431 2.4E2 161.0229 7.8E3 161.0880 1.5E2 161.1397 1.1E2 162.0245 1.1E3 167.9472 1.9E2 171.9362 3.0E2 171.9429 1.2E2 175.0353 1.2E2 175.0412 6.5E2 175.9411 1.6E2 178.0177 1.0E2 179.0334 1.0E4 179.1494 1.5E2 179.1541 1.4E2 180.0316 2.1E2 180.0369 7.3E2 180.0409 1.2E2 182.0957 1.1E2 185.0254 4.8E2 185.0400 1.3E2 186.0269 2.5E2 187.0367 1.6E2 187.0675 1.0E2 188.0586 1.0E2 197.0442 4.2E3 197.0873 2.3E2 197.1387 1.1E2 198.0472 2.4E2 199.0683 2.6E2 207.0959 1.1E2 207.1479 1.3E2 211.0390 1.6E2 211.0764 1.3E2 217.0398 1.4E2 223.0796 1.7E2 224.0809 1.4E2 225.0793 1.5E2 225.1075 1.1E2 227.0253 1.0E2 229.0119 1.6E3 229.0195 1.5E2 229.0513 1.7E2 230.0107 1.9E2 230.0243 2.2E2 231.1058 1.5E2 235.0548 1.9E2 237.0525 1.2E2 239.0635 1.4E2 239.0705 1.2E2 240.0720 1.1E2 240.0794 2.0E2 242.0823 1.6E2 243.0602 1.3E2 243.6900 1.1E2 249.0515 3.6E2 249.1095 1.6E2 251.0640 2.5E2 253.0873 6.8E2 253.0923 1.4E2 254.0521 1.5E2 254.0962 1.0E2 254.8179 1.4E2 255.0736 1.5E2 261.0495 1.4E2 265.0741 1.2E2 266.0474 1.1E2 266.0860 2.4E2 266.9362 1.1E2 267.0599 4.1E2 267.0642 1.6E3 268.0697 6.7E2 269.0713 4.8E2 269.0797 8.4E2 269.0876 6.5E2 270.0700 3.7E2 270.0857 1.5E2 271.0922 5.7E2 271.1012 1.1E2 272.0929 2.5E2 272.1019 2.8E2 273.1019 2.7E2 277.0554 3.0E2 277.0598 1.2E2 279.0583 1.1E2 279.0647 6.9E2 280.0712 1.4E2 281.0384 1.0E2 281.0487 1.7E2 286.0647 1.2E2 291.1158 2.0E2 293.0449 1.8E2 293.0986 1.8E2 294.0448 2.6E2 295.0615 1.6E3 295.1072 1.1E2 296.0641 7.4E2 297.0736 4.2E2 297.0851 2.0E2 298.0811 4.7E2 299.0725 1.1E2 300.0561 1.3E2 302.0391 1.2E2 309.1250 1.2E2 312.0353 1.7E2 313.0695 2.3E2 315.0916 2.8E2 316.0471 1.8E2 320.8358 2.6E2 331.0943 2.0E2 338.0892 1.1E2 339.0521 5.5E2 340.0589 1.7E2 355.0865 1.2E2 388.5650 1.1E2 411.1484 2.3E2 415.0993 2.0E2 443.0965 4.1E2 443.1060 1.0E2 444.1113 1.3E2 445.1334 1.0E2 479.0753 1.0E2 502.1182 7.5E2 503.1189 1.1E2 END IONS BEGIN IONS FEATURE_ID=225 PEPMASS=609.1438 SCANS=225 RTINSECONDS=590.94 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 89.0191 1.2E2 123.0418 1.2E2 135.0404 1.0E2 151.0001 4.9E2 161.0248 2.4E2 197.0447 2.7E2 215.1014 1.7E2 227.0288 1.8E2 240.0328 1.5E2 255.0314 1.9E2 256.0296 1.2E2 257.0762 1.9E2 262.0508 1.8E2 271.0240 9.3E2 271.1213 1.3E2 272.0123 1.6E2 281.0462 2.0E2 300.0263 3.4E3 300.1276 1.8E2 300.1853 1.3E2 301.0302 1.4E3 301.1469 1.1E2 302.0399 4.4E2 303.5826 1.3E2 315.0508 2.4E2 331.5035 1.1E2 367.0008 1.6E2 455.0210 1.4E2 831.7300 1.2E2 END IONS BEGIN IONS FEATURE_ID=228 PEPMASS=323.0759 SCANS=228 RTINSECONDS=605.849 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 87.0123 1.3E2 99.0085 2.4E2 105.0171 1.3E2 117.0338 4.0E2 118.0343 2.0E2 119.0479 7.1E2 130.0219 1.6E2 132.0157 1.2E2 134.0377 8.3E2 134.0724 1.8E2 151.0435 1.5E2 160.0171 3.6E2 179.0470 2.3E2 221.1146 2.0E2 278.9014 1.8E2 END IONS BEGIN IONS FEATURE_ID=229 PEPMASS=305.1589 SCANS=229 RTINSECONDS=620.636 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 5 (0 removed due to low quality, 4 removed due to low cosine). 80.4220 1.1E2 91.0337 1.6E2 130.9644 1.2E2 151.1112 6.6E2 169.1196 1.2E3 170.1266 2.3E2 171.1027 1.5E3 171.1804 1.3E2 172.1095 1.8E2 213.1052 2.8E2 231.1243 1.3E2 232.1211 1.8E2 END IONS BEGIN IONS FEATURE_ID=230 PEPMASS=597.1214 SCANS=230 RTINSECONDS=625.494 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 123.0443 1.4E2 135.0432 2.1E3 135.0997 1.1E2 135.1481 1.2E2 136.0435 1.1E2 179.0296 3.7E2 186.0587 1.6E2 197.0453 3.7E2 198.6746 2.4E2 199.0663 1.6E2 199.1223 1.6E2 239.0728 1.8E2 267.0985 3.8E2 270.0756 1.1E2 273.1081 1.0E2 285.1159 1.1E2 289.0794 1.0E2 293.0890 1.1E2 297.0393 2.3E2 341.0962 1.1E2 343.0472 1.1E2 420.0665 1.3E2 487.0077 1.2E2 END IONS BEGIN IONS FEATURE_ID=231 PEPMASS=405.1680 SCANS=231 RTINSECONDS=632.645 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 89.0260 1.0E2 110.0277 1.4E2 119.0365 1.2E2 182.0438 1.4E2 241.0133 2.1E2 END IONS BEGIN IONS FEATURE_ID=232 PEPMASS=415.1954 SCANS=232 RTINSECONDS=632.645 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 61.9874 1.3E2 78.9849 1.1E2 137.0235 2.2E2 143.0489 2.3E2 251.0755 1.7E2 268.1088 1.6E2 END IONS BEGIN IONS FEATURE_ID=233 PEPMASS=323.0758 SCANS=233 RTINSECONDS=642.236 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 96.0097 3.5E2 134.0379 1.1E3 135.0405 3.6E2 147.0226 2.2E2 149.0618 2.4E2 152.8936 1.6E2 160.0108 2.3E2 165.0166 1.2E2 171.0630 1.8E2 175.0371 8.4E2 175.0780 1.1E2 178.0332 1.1E2 193.0502 1.1E3 232.8708 2.2E2 812.9989 1.7E2 END IONS BEGIN IONS FEATURE_ID=234 PEPMASS=275.1484 SCANS=234 RTINSECONDS=654.672 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 152.1128 2.3E2 152.9117 1.3E2 END IONS BEGIN IONS FEATURE_ID=236 PEPMASS=571.1066 SCANS=236 RTINSECONDS=659.374 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9929 9.5E2 109.0360 1.4E2 124.0426 1.6E2 134.0363 1.3E2 135.0424 1.8E3 136.0456 1.1E2 160.0496 1.4E2 175.0350 1.5E2 178.0289 1.3E2 179.0285 8.2E2 185.0527 3.9E2 197.0448 4.0E2 212.0334 1.3E2 214.1025 1.0E2 215.1029 2.5E2 223.0749 2.3E2 229.0063 1.9E2 239.0690 2.5E2 241.0810 1.0E3 242.0784 1.8E2 299.0460 1.7E2 END IONS BEGIN IONS FEATURE_ID=237 PEPMASS=419.0974 SCANS=237 RTINSECONDS=661.729 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 62.4301 1.1E2 71.0134 1.4E2 71.4399 1.3E2 92.0305 1.6E2 93.0352 2.4E3 93.1003 1.3E2 94.0386 1.1E2 97.0262 1.3E2 116.0567 1.0E2 135.0431 1.3E2 136.0141 1.1E2 137.0232 2.3E3 137.0884 1.8E2 137.1317 1.1E2 138.0232 2.5E2 193.0889 1.2E2 231.0628 1.8E2 932.4429 1.0E2 END IONS BEGIN IONS FEATURE_ID=239 PEPMASS=597.1224 SCANS=239 RTINSECONDS=673.39 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 8 (0 removed due to low quality, 7 removed due to low cosine). 72.9986 1.4E2 109.0287 7.4E2 134.8766 1.1E2 135.0450 2.7E3 135.1485 1.3E2 136.0515 3.6E2 165.0476 1.1E2 179.0319 9.4E2 197.0431 1.6E2 223.1085 1.3E2 224.0826 2.4E2 251.0962 2.1E2 267.0989 9.8E2 267.1582 1.6E2 268.0758 1.3E2 269.0814 1.2E2 270.0767 1.1E2 285.0555 1.1E2 285.1136 1.6E2 311.0781 3.0E2 434.1047 1.2E2 END IONS BEGIN IONS FEATURE_ID=241 PEPMASS=539.1176 SCANS=241 RTINSECONDS=682.723 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 72.9942 1.1E3 105.0342 2.1E2 109.0307 3.4E2 112.0455 1.3E2 123.0416 2.2E2 134.0336 1.1E2 135.0413 4.1E3 135.1523 1.3E2 136.0488 2.4E2 137.0541 1.6E2 143.0551 1.1E2 147.0066 1.8E2 149.0552 1.3E2 161.0221 3.0E3 161.1371 1.1E2 162.0276 5.3E2 163.0278 1.9E2 175.0360 2.7E2 175.0458 1.4E2 175.0777 1.0E2 176.0407 1.4E2 179.0345 1.2E3 179.0916 1.0E2 180.0296 1.5E2 181.0428 1.4E2 197.0437 1.1E3 213.0179 1.6E2 223.0826 1.2E2 225.0459 1.8E2 231.0702 1.2E2 235.0676 1.0E2 240.0406 1.4E2 241.1174 1.0E2 242.0546 1.4E2 243.0895 1.4E2 244.0623 1.3E2 253.0815 2.6E2 256.0613 1.0E2 262.0551 1.2E2 269.0824 1.4E2 283.0930 1.3E2 295.0588 1.1E2 297.0760 3.2E2 299.0878 1.3E2 478.5978 1.2E2 END IONS BEGIN IONS FEATURE_ID=244 PEPMASS=561.0574 SCANS=244 RTINSECONDS=689.858 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 6 (0 removed due to low quality, 2 removed due to low cosine). 79.9537 2.7E2 79.9580 4.0E2 79.9621 1.5E2 83.0107 2.5E2 96.9603 1.8E4 97.0144 2.6E2 97.0515 1.7E2 97.1429 1.1E2 97.1622 1.1E2 97.2791 1.2E2 97.3678 1.1E2 97.4110 1.1E2 97.4649 1.5E2 97.9595 2.6E2 98.5021 1.1E2 98.9542 6.1E2 98.9622 3.2E2 119.0361 1.7E2 124.0433 1.5E2 135.0513 1.5E2 161.0190 1.4E2 162.8315 1.4E2 173.0606 1.6E2 179.0347 8.1E2 186.0908 1.1E2 202.0152 1.9E2 214.9898 1.3E2 219.0329 2.2E2 234.0474 1.5E2 241.9829 1.4E2 244.9489 1.6E2 263.0738 1.4E2 268.8987 1.0E2 271.0193 1.6E2 271.0824 2.3E2 275.0586 1.4E2 300.0193 1.4E2 300.0285 1.1E2 300.1323 1.6E2 301.0266 1.4E2 316.0127 1.4E2 316.0249 6.5E2 325.0607 1.6E2 329.1295 1.2E2 329.1364 9.5E2 329.2097 1.1E2 331.0294 1.2E2 337.0750 2.8E2 341.0353 1.2E2 382.0583 2.0E2 382.9495 1.5E2 383.1213 2.1E2 463.0934 2.9E2 517.0057 1.9E2 517.2943 1.3E2 521.0937 4.7E2 561.0940 1.8E2 567.8279 1.2E2 571.1053 1.6E2 END IONS BEGIN IONS FEATURE_ID=245 PEPMASS=569.0942 SCANS=245 RTINSECONDS=689.858 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 4 (0 removed due to low quality, 0 removed due to low cosine). 72.9939 4.8E3 73.0374 1.4E2 73.0429 1.6E2 73.9953 3.7E2 89.0220 2.5E2 89.0419 1.1E2 90.0426 1.3E2 96.9537 1.2E2 105.0315 1.9E2 108.0205 1.2E2 109.0282 1.1E3 110.0336 3.1E2 119.0469 2.3E2 123.0445 1.3E3 123.0507 1.9E2 123.0787 1.2E2 124.0456 2.4E2 129.0331 1.6E2 131.0390 2.0E2 133.0269 3.9E2 134.0344 6.5E2 134.0886 1.4E2 135.0436 2.3E4 135.1012 2.7E2 135.1479 1.9E2 135.1767 1.5E2 135.5035 1.4E2 135.5526 2.2E2 136.0452 1.8E3 136.0770 1.9E2 136.1109 1.1E2 137.0567 1.6E2 145.0238 1.0E2 148.0518 3.9E2 149.0618 3.3E2 151.0366 7.5E2 159.1204 1.8E2 161.0585 9.6E2 163.0375 1.1E2 172.9707 2.4E2 177.0187 5.4E2 178.0773 2.2E2 179.0320 7.6E3 179.1531 1.4E2 179.1581 1.3E2 179.5333 1.3E2 179.8131 1.0E2 179.9106 1.3E2 180.0343 1.1E3 180.1504 1.3E2 185.0571 1.7E3 185.0603 3.3E2 187.0693 2.0E2 187.0739 1.3E2 193.0473 1.8E2 195.0781 1.4E2 197.0433 1.6E4 197.1025 2.9E2 197.1415 1.0E2 197.1686 1.5E2 198.0431 3.6E2 198.0479 2.1E2 198.0531 1.8E2 198.0597 4.4E2 198.1058 1.0E2 198.6358 1.2E2 199.0485 1.1E2 199.0601 1.8E2 199.0754 2.0E2 200.0493 1.6E2 200.0740 1.7E2 202.9943 1.8E2 213.0928 4.9E2 213.0971 1.9E2 213.4456 1.2E2 214.0952 1.1E2 215.1066 3.8E3 215.2419 1.0E2 216.1054 5.0E2 216.1119 1.3E2 216.1378 1.0E2 222.0636 1.5E2 223.0756 6.6E2 223.0798 1.5E2 226.0588 1.6E2 229.0430 2.3E2 233.0471 1.7E2 238.0539 1.9E2 239.0677 3.0E2 239.0728 5.3E2 239.0807 1.6E2 240.0676 1.3E2 241.0858 7.2E3 241.1658 1.3E2 241.2155 2.4E2 242.0010 1.1E2 242.0842 1.1E3 242.1428 1.2E2 243.0551 2.3E2 245.0045 1.7E2 250.0600 1.9E2 251.0615 6.1E2 251.1354 1.1E2 252.0659 1.2E2 257.0715 2.5E2 257.0786 9.8E2 257.0859 2.1E2 258.6252 1.2E2 259.0882 1.2E2 259.0975 1.8E3 265.0409 1.2E2 267.0629 8.8E2 267.0701 1.5E2 283.0529 1.3E2 283.0635 3.3E2 284.0540 1.1E2 285.0757 5.1E3 285.1758 1.3E2 285.2235 1.1E2 286.0729 5.2E2 297.0964 1.3E2 301.0681 1.8E3 302.0762 7.8E2 303.0840 1.4E3 311.0461 3.9E2 311.0536 5.4E2 311.0626 4.5E2 312.0537 5.7E2 328.0390 1.4E2 329.0578 7.2E2 329.0681 8.8E2 330.0678 2.2E2 330.0772 1.7E2 339.0407 1.7E2 340.0475 1.3E2 347.0642 4.8E2 347.0758 3.0E2 347.1322 1.5E2 349.0736 1.4E2 349.1498 1.0E2 355.0544 1.6E2 356.0449 2.2E2 359.0878 1.6E2 374.1514 1.9E2 408.1770 1.1E2 413.2030 1.6E2 419.1015 1.7E2 419.1454 1.7E2 438.1328 1.0E2 439.1350 7.3E2 440.1292 2.5E2 440.1396 3.4E2 440.1970 1.0E2 481.1123 1.8E2 482.1222 3.4E2 483.1313 6.5E2 483.5290 1.3E2 493.0848 1.1E2 493.1119 2.2E2 494.1069 1.8E2 505.0782 2.0E2 507.0897 2.1E2 509.1039 4.5E2 509.1552 1.3E2 509.1735 1.1E2 510.1004 1.1E2 525.0966 1.2E2 527.1178 1.8E3 528.1228 4.7E2 538.1791 1.1E2 553.0889 1.3E2 554.1205 1.2E2 569.2564 1.5E2 570.2607 1.5E2 571.1081 5.5E3 571.2252 1.9E2 571.2651 1.4E2 571.9098 1.2E2 572.1088 1.5E3 572.1812 2.0E2 573.0921 1.8E2 573.1162 1.0E2 586.4679 1.0E2 END IONS BEGIN IONS FEATURE_ID=246 PEPMASS=571.1079 SCANS=246 RTINSECONDS=689.858 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 72.9943 1.4E3 73.0258 2.0E2 107.0427 1.1E2 109.0312 2.3E2 123.0415 1.9E2 134.0329 1.6E2 135.0426 2.2E3 135.4922 1.1E2 136.0456 1.6E2 179.0299 5.1E2 185.0575 2.1E2 197.0417 1.2E3 197.2341 1.6E2 198.0440 3.0E2 213.0891 1.9E2 215.0983 7.3E2 216.1067 3.0E2 223.0724 2.1E2 241.0802 1.1E3 242.0849 1.6E2 243.0637 1.3E2 259.0996 1.0E2 267.0523 1.9E2 285.0703 1.2E2 311.0462 1.3E2 337.0270 2.3E2 END IONS BEGIN IONS FEATURE_ID=247 PEPMASS=555.1151 SCANS=247 RTINSECONDS=692.163 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 122.0349 2.6E2 135.0443 1.9E3 137.0528 2.3E2 143.9941 1.6E2 161.0200 2.2E2 179.0314 3.8E2 197.0442 1.3E3 198.0549 1.5E2 225.0856 1.0E2 243.1065 3.3E2 269.0768 5.0E2 270.0794 2.2E2 288.0975 2.0E2 314.0700 2.6E2 359.0736 2.7E2 376.0666 2.2E2 378.0781 1.3E2 463.0875 2.1E2 467.1315 2.2E2 470.8224 1.7E2 554.9891 1.7E2 556.1234 1.1E2 557.2667 1.1E2 557.9476 1.5E2 558.1444 2.7E2 END IONS BEGIN IONS FEATURE_ID=248 PEPMASS=593.0919 SCANS=248 RTINSECONDS=692.163 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 109.0271 2.8E2 135.0416 2.8E2 158.0441 1.2E2 198.0496 1.0E2 236.9870 2.3E2 278.0071 1.1E2 281.0830 1.0E2 289.0478 1.6E2 307.0662 3.4E2 310.0687 2.3E2 311.1000 1.5E2 325.0667 6.0E2 326.0810 1.0E2 348.1772 1.1E2 351.0538 3.1E2 352.0599 1.4E2 359.1500 1.5E2 369.0589 1.7E3 369.1816 1.2E2 370.0642 4.3E2 371.0655 2.4E2 380.8933 1.1E2 384.9847 6.4E2 385.9980 1.3E2 413.0423 1.9E2 463.0758 1.5E2 487.1030 1.6E2 489.0969 1.3E2 495.2844 1.4E2 506.1090 1.2E2 507.0940 1.5E2 547.0016 2.4E2 593.0880 7.2E2 594.0800 1.6E2 594.3248 1.2E2 596.3450 1.3E2 END IONS BEGIN IONS FEATURE_ID=249 PEPMASS=275.1489 SCANS=249 RTINSECONDS=696.956 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 99.0995 1.2E2 171.0722 1.2E2 END IONS BEGIN IONS FEATURE_ID=253 PEPMASS=561.0573 SCANS=253 RTINSECONDS=720.753 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 4 (0 removed due to low quality, 0 removed due to low cosine). 79.9562 5.3E2 96.9611 1.9E4 97.0111 5.5E2 97.0239 1.9E2 97.0533 9.8E2 97.2803 1.1E2 97.4828 1.1E2 97.6432 1.1E2 97.9544 1.6E2 98.9538 7.6E2 101.0263 2.2E2 109.0280 2.5E2 135.0479 1.7E2 144.0524 1.2E2 161.0243 2.7E2 179.0314 7.9E2 197.0333 1.5E2 209.0585 1.3E2 275.0699 1.1E2 293.0863 1.2E2 294.0633 1.3E2 299.9974 1.1E2 300.0301 2.1E2 301.0303 1.1E2 301.0456 1.9E2 301.0925 1.0E2 302.0407 1.9E2 309.0709 1.3E2 310.0595 1.1E2 325.1067 1.1E2 329.1393 1.3E3 330.0427 2.7E2 330.1352 1.4E2 337.0667 1.4E2 354.9586 1.5E2 355.9617 1.6E2 371.1103 1.1E2 381.0585 3.1E2 383.0816 1.5E2 398.9163 1.9E2 400.9194 1.6E2 463.0692 1.0E2 463.0847 3.4E2 464.0817 1.5E2 517.9985 1.3E2 563.0077 2.5E2 563.0927 1.4E2 END IONS BEGIN IONS FEATURE_ID=254 PEPMASS=231.1229 SCANS=254 RTINSECONDS=725.593 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 127.1095 1.9E2 156.9495 2.6E2 169.1199 1.7E2 171.1034 2.3E3 171.1678 1.6E2 171.2214 1.4E2 172.1072 1.8E2 END IONS BEGIN IONS FEATURE_ID=255 PEPMASS=391.1027 SCANS=255 RTINSECONDS=725.593 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 8 (0 removed due to low quality, 6 removed due to low cosine). 71.0192 1.1E2 72.9946 1.1E3 80.0256 1.1E2 80.9649 1.2E2 115.0193 2.3E2 123.0435 1.1E3 124.0538 2.7E2 133.0273 2.8E3 134.0295 2.1E2 135.0446 2.2E3 136.0485 1.7E2 151.0309 3.0E2 161.0233 4.1E3 161.1283 1.5E2 161.2889 1.2E2 162.0252 7.2E2 162.1659 1.2E2 162.2961 1.2E2 179.0290 1.9E2 179.0377 2.6E2 180.0397 1.2E2 212.0619 1.4E2 214.0544 1.8E2 END IONS BEGIN IONS FEATURE_ID=256 PEPMASS=463.0863 SCANS=256 RTINSECONDS=730.582 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 12 (0 removed due to low quality, 8 removed due to low cosine). 63.0270 1.3E2 83.0147 3.8E2 86.0577 1.0E2 92.0262 1.1E2 107.0108 4.1E2 107.0160 1.2E2 108.0174 1.3E2 109.0280 1.7E2 121.0286 2.8E2 124.0180 1.6E2 130.0381 1.0E2 135.0061 1.6E2 136.0161 1.7E2 147.0413 1.0E2 148.0189 1.1E2 151.0042 1.8E3 152.0015 3.5E2 152.0105 1.4E2 159.0387 4.3E2 161.0258 1.0E2 162.9993 2.2E2 174.0325 1.1E2 178.9902 2.6E2 179.0000 1.7E2 179.0370 1.2E2 188.0354 2.0E2 199.0390 1.9E2 211.0255 1.5E2 212.0414 1.7E2 213.0209 1.1E2 215.0203 1.2E2 215.0257 1.3E2 216.0383 1.6E2 226.0218 3.9E2 227.0287 5.2E2 227.0338 2.0E2 229.0413 1.7E2 229.0465 1.7E2 230.0495 1.7E2 239.0227 2.0E2 243.0272 1.8E3 243.0337 2.2E2 244.0340 1.3E2 245.0272 1.3E2 245.0382 1.1E2 254.0220 1.9E2 255.0281 6.1E3 255.1209 1.3E2 255.2325 1.1E2 255.2761 1.1E2 256.0296 1.5E3 256.0783 1.2E2 269.9135 1.0E2 271.0235 1.1E4 272.0259 3.1E3 273.0282 4.6E2 273.0376 2.5E2 283.0171 1.3E2 283.0258 2.4E2 283.3660 1.6E2 299.0224 1.3E2 300.0256 1.7E4 300.1042 4.3E2 300.6349 1.7E2 301.0330 5.1E3 301.0832 2.5E2 301.1268 1.3E2 301.1705 1.2E2 301.4207 1.1E2 302.0305 8.0E2 302.0376 3.0E2 303.0544 1.3E2 END IONS BEGIN IONS FEATURE_ID=258 PEPMASS=391.1026 SCANS=258 RTINSECONDS=749.74 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 72.9943 4.4E2 96.0080 1.5E2 101.0300 1.8E2 124.0477 1.2E2 126.9982 1.9E2 133.0288 2.3E2 135.0450 4.9E2 161.0225 8.2E3 161.1072 1.8E2 161.1358 2.4E2 161.1411 1.8E2 162.0263 1.0E3 179.0329 1.0E3 189.0325 2.6E2 197.0424 3.3E3 197.1242 1.0E2 198.0498 4.8E2 198.8823 1.3E2 204.0772 2.2E2 275.0873 3.0E2 290.0081 1.8E2 320.0019 1.1E2 542.7895 1.2E2 834.5603 1.4E2 END IONS BEGIN IONS FEATURE_ID=259 PEPMASS=231.1227 SCANS=259 RTINSECONDS=761.568 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 4 (0 removed due to low quality, 1 removed due to low cosine). 125.0991 4.5E2 127.1106 2.2E2 143.1103 1.8E2 151.0397 1.7E2 169.1192 1.7E3 169.1589 1.6E2 170.1227 2.4E2 171.1014 5.6E3 171.1548 2.4E2 171.1686 1.5E2 171.2309 1.1E2 171.3637 1.1E2 172.1034 9.1E2 173.1028 1.4E2 231.1181 2.0E2 485.7905 2.1E2 619.2309 1.3E2 END IONS BEGIN IONS FEATURE_ID=260 PEPMASS=521.1277 SCANS=260 RTINSECONDS=766.391 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9903 3.6E2 75.0118 2.2E2 123.0435 2.1E2 133.0305 1.8E2 134.0402 1.2E2 135.0437 6.1E2 150.9986 1.1E2 160.0122 1.2E2 161.0205 1.4E3 161.0802 1.1E2 163.0309 1.3E2 179.0328 9.7E2 180.0348 2.3E2 181.0439 2.7E2 193.0836 1.1E2 197.0450 1.2E3 199.0450 3.5E2 225.9303 1.5E2 233.0166 1.5E2 240.0417 2.6E2 271.0220 4.5E2 296.9574 1.1E2 300.0264 1.1E3 301.0323 3.4E2 323.0665 2.7E2 360.9812 1.4E2 END IONS BEGIN IONS FEATURE_ID=261 PEPMASS=593.1490 SCANS=261 RTINSECONDS=785.593 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 6 (0 removed due to low quality, 3 removed due to low cosine). 65.0275 2.5E2 131.0478 1.5E2 135.0038 2.6E2 163.0058 2.1E2 179.0271 1.3E2 179.0323 4.6E2 190.0559 2.6E2 192.9732 1.0E2 201.0622 1.1E2 211.0722 1.2E2 221.2171 1.2E2 227.0282 5.9E2 227.0335 4.3E2 229.9984 1.3E2 230.9365 1.2E2 239.0919 1.4E2 240.0708 2.6E2 242.9214 1.5E2 255.0269 1.7E3 256.0259 2.1E2 256.0316 6.5E2 269.0334 1.5E2 269.0750 1.5E2 281.0988 1.1E2 284.0309 6.8E3 284.1133 2.2E2 284.1609 1.2E2 284.1830 1.0E2 285.0374 3.5E3 285.0977 2.1E2 286.0390 3.7E2 286.0453 3.5E2 302.9668 1.2E2 308.0688 1.9E2 327.1162 1.7E2 357.0573 1.1E2 359.1417 2.3E2 363.0343 2.5E2 369.0621 1.3E2 381.0478 2.3E2 393.0036 1.1E2 413.0443 1.6E2 537.2673 1.1E2 547.1104 1.0E2 561.0834 1.5E2 582.9750 1.2E2 593.1122 1.6E2 593.1281 1.8E2 593.1467 2.9E3 593.3664 1.1E2 594.1513 1.5E3 594.2551 2.1E2 594.3227 1.1E2 595.1365 1.1E2 595.1561 2.3E2 595.9047 1.4E2 596.0580 1.1E2 597.1212 2.8E2 END IONS BEGIN IONS FEATURE_ID=262 PEPMASS=539.1178 SCANS=262 RTINSECONDS=787.939 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9929 5.7E2 108.0174 1.2E2 109.0317 2.4E2 123.0436 1.4E2 135.0420 2.0E3 136.0477 5.0E2 142.0582 1.0E2 143.0482 1.4E2 161.0179 3.8E2 161.0535 1.9E2 179.0346 8.0E2 180.0338 2.4E2 197.0388 3.6E2 235.0714 1.5E2 237.0816 1.8E2 239.0708 1.4E2 252.4262 1.2E2 253.0809 2.0E2 257.0763 1.3E2 271.0929 1.6E2 284.0691 1.1E2 END IONS BEGIN IONS FEATURE_ID=263 PEPMASS=723.1800 SCANS=263 RTINSECONDS=790.313 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 179.0346 2.6E2 183.0926 2.6E2 197.0435 4.6E2 222.0655 1.3E2 249.0487 1.5E2 299.1166 1.7E2 328.0917 2.6E2 366.9240 1.1E2 396.1092 1.2E2 411.1691 1.5E2 427.1070 1.9E2 438.9848 1.2E2 453.1446 2.1E2 454.1469 1.1E2 482.1405 1.3E2 499.1512 5.0E2 500.1576 3.1E2 509.0975 1.4E2 525.1239 1.5E3 525.3555 1.0E2 526.1244 4.1E2 526.1875 1.4E2 543.1180 3.0E2 543.2232 1.1E2 581.0314 1.4E2 637.1220 2.0E2 679.1796 2.2E2 691.1757 1.6E2 723.1798 1.6E3 723.4098 1.1E2 724.1769 1.3E3 724.2686 2.3E2 724.3457 1.0E2 725.1946 3.2E2 726.2145 1.8E2 END IONS BEGIN IONS FEATURE_ID=264 PEPMASS=733.1948 SCANS=264 RTINSECONDS=801.784 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 135.0411 2.2E2 150.0270 2.4E2 201.0509 1.6E2 229.0097 7.4E2 235.0914 1.3E2 243.0275 7.5E2 244.0237 3.2E2 254.1299 1.1E2 293.0373 2.6E2 307.0318 1.1E2 308.0685 1.2E2 323.0864 2.5E2 325.0639 1.3E2 335.0977 2.1E2 340.0865 2.7E2 341.1071 2.6E2 342.1045 1.1E2 351.0374 3.6E2 352.0546 5.3E2 366.0879 1.1E2 366.9974 1.5E2 367.0750 2.6E3 367.2471 1.0E2 368.0854 1.0E3 368.1727 1.5E2 369.0858 1.6E2 391.1323 1.7E2 403.1067 1.2E2 411.0915 2.4E2 449.1225 1.0E2 733.1531 1.5E2 736.2162 1.2E2 END IONS BEGIN IONS FEATURE_ID=265 PEPMASS=287.1488 SCANS=265 RTINSECONDS=804.153 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 115.0706 1.6E2 165.1251 1.6E2 189.1215 1.5E2 227.1279 6.4E2 228.1342 2.0E2 269.1322 2.3E2 287.1495 1.8E2 552.3676 2.8E2 721.5282 1.3E2 END IONS BEGIN IONS FEATURE_ID=266 PEPMASS=763.2059 SCANS=266 RTINSECONDS=808.864 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 12 (0 removed due to low quality, 11 removed due to low cosine). 73.0292 2.7E2 87.0110 1.2E2 109.0294 2.0E2 195.0703 1.6E2 233.0454 1.2E2 240.0843 1.3E2 259.0134 1.5E2 273.0392 1.0E2 294.8463 1.4E2 295.0598 2.8E2 296.0621 1.5E2 308.0725 1.4E2 309.0732 5.6E2 310.0820 4.7E2 311.0878 3.3E2 311.1364 1.0E2 325.1046 2.5E2 339.0449 1.8E2 349.0462 2.3E2 351.0983 1.1E2 353.0992 3.5E2 355.0675 1.5E2 367.0338 1.0E2 369.1020 6.6E2 371.1157 1.7E2 372.1006 1.8E2 381.0582 1.2E2 397.0928 1.7E2 398.0891 1.1E2 399.0971 1.2E2 437.0839 1.1E2 441.1246 1.3E2 467.1073 1.8E2 482.1141 1.4E2 483.1183 3.0E2 498.1177 4.1E2 499.1109 2.5E2 513.1169 2.7E2 625.1414 1.3E2 693.2116 1.1E2 733.1495 1.7E2 735.1855 1.4E2 748.1746 1.2E2 763.1972 3.9E2 763.2765 1.2E2 764.2028 5.1E2 END IONS BEGIN IONS FEATURE_ID=267 PEPMASS=764.2096 SCANS=267 RTINSECONDS=816.16 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 252.0357 1.4E2 293.4421 1.4E2 310.0747 1.9E2 484.1168 1.4E2 513.1407 1.0E2 582.1369 1.2E2 593.0210 1.0E2 720.2369 1.6E2 721.1266 2.0E2 749.1776 1.5E2 761.1849 1.2E2 763.2072 1.1E2 764.2050 3.2E3 764.3757 3.4E2 765.2134 9.7E2 765.4319 1.4E2 766.2451 2.1E2 766.4308 1.3E2 767.2031 1.3E2 END IONS BEGIN IONS FEATURE_ID=268 PEPMASS=799.1831 SCANS=268 RTINSECONDS=816.16 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 69.0350 2.2E2 71.0148 1.2E2 101.0300 2.4E2 209.0419 1.2E2 258.0082 1.4E2 273.0330 2.1E2 295.0842 1.7E2 309.0640 1.6E2 310.0854 7.2E2 311.0890 2.2E2 325.1101 3.1E2 326.1082 2.7E2 334.0782 1.9E2 353.0797 1.3E2 354.0667 2.9E2 355.0883 1.0E2 367.0876 2.3E2 369.0987 6.2E2 369.1688 1.2E2 370.0956 1.3E2 371.1058 1.3E2 379.0852 1.7E2 381.0554 1.3E2 382.0526 1.3E2 385.1383 1.9E2 397.0981 4.3E2 441.1222 3.6E2 483.1343 3.2E2 497.1259 2.0E2 497.1875 1.1E2 498.1344 5.2E2 499.1187 1.0E2 513.1367 4.0E2 581.1512 1.9E2 693.2005 1.0E2 719.2407 1.8E2 733.1502 4.1E2 736.2264 1.3E2 748.1837 1.9E2 749.2089 1.5E2 755.2305 1.6E2 763.2125 2.4E3 763.3626 1.4E2 763.4491 1.9E2 764.2131 1.5E3 765.2179 4.1E2 765.3414 1.0E2 766.2293 1.8E2 END IONS BEGIN IONS FEATURE_ID=270 PEPMASS=763.2083 SCANS=270 RTINSECONDS=818.672 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 325.1081 1.1E2 364.0792 1.1E2 369.0959 1.6E2 369.5899 1.4E2 397.0908 1.6E2 398.1194 1.0E2 431.8629 1.4E2 443.1504 1.4E2 500.0995 1.9E2 513.1211 1.1E2 514.1405 1.2E2 562.2953 1.0E2 633.0275 1.4E2 659.1792 1.0E2 719.2218 1.7E2 756.0927 1.6E2 763.2128 3.9E3 763.8701 1.7E2 764.2122 2.0E3 764.4131 1.2E2 765.2005 6.1E2 765.4076 1.9E2 766.2548 1.2E2 767.0820 1.2E2 END IONS BEGIN IONS FEATURE_ID=272 PEPMASS=187.0962 SCANS=272 RTINSECONDS=830.459 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 3 (0 removed due to low quality, 1 removed due to low cosine). 98.0761 2.5E2 123.0781 2.8E2 123.1118 1.0E2 125.0986 1.5E3 125.1286 1.4E2 126.1021 1.4E2 142.0869 1.1E2 END IONS BEGIN IONS FEATURE_ID=273 PEPMASS=375.0712 SCANS=273 RTINSECONDS=838.072 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9925 8.3E2 93.0342 1.5E2 95.0483 1.2E2 111.0417 2.2E2 123.0422 2.1E2 125.0196 1.4E2 129.0627 1.6E2 131.0199 1.8E2 135.0276 1.5E2 137.0161 2.2E2 139.0363 7.1E2 140.0409 1.7E2 151.0368 3.3E3 151.1510 2.0E2 152.0358 4.5E2 167.0302 5.7E2 171.0956 1.5E2 195.0294 2.1E2 213.0337 3.4E2 213.0665 1.0E2 498.4447 1.0E2 END IONS BEGIN IONS FEATURE_ID=275 PEPMASS=527.1180 SCANS=275 RTINSECONDS=840.441 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 7 (0 removed due to low quality, 6 removed due to low cosine). 72.9919 9.4E2 95.0573 1.6E2 107.0442 1.4E2 109.0254 4.7E2 109.0608 1.2E2 119.0454 1.6E2 123.0456 2.1E2 135.0435 1.9E3 135.1127 1.6E2 151.0418 1.7E2 161.0580 1.3E2 169.0895 1.2E2 179.0352 7.7E2 185.0898 2.1E2 187.0761 1.6E2 197.0415 6.4E2 198.0544 2.5E2 199.0473 1.8E2 199.0789 1.3E2 213.0824 2.2E2 215.1049 4.7E2 223.5089 2.2E2 241.0871 1.5E3 242.0860 2.8E2 249.0470 1.7E2 256.0695 1.3E2 267.0371 1.2E2 284.0377 1.2E2 285.0724 2.2E2 286.0784 1.1E2 287.0782 2.7E2 END IONS BEGIN IONS FEATURE_ID=276 PEPMASS=521.1280 SCANS=276 RTINSECONDS=844.895 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9940 1.2E2 164.7811 1.1E2 179.0337 2.3E2 197.0438 7.1E2 197.0861 1.3E2 198.0467 2.1E2 205.9495 1.0E2 227.0739 1.5E2 239.0545 1.8E2 285.0667 1.5E2 316.0231 2.0E2 331.0006 1.0E2 346.0356 1.7E2 359.0980 3.1E3 359.2606 1.5E2 359.3266 1.0E2 360.1005 8.7E2 361.0427 2.7E2 361.0894 1.0E2 362.0613 1.1E2 437.2178 1.0E2 508.0797 1.6E2 523.1113 6.1E2 524.1116 2.6E2 645.9671 1.3E2 674.0817 1.1E2 727.0970 1.0E2 END IONS BEGIN IONS FEATURE_ID=277 PEPMASS=361.0916 SCANS=277 RTINSECONDS=847.173 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 6 (0 removed due to low quality, 2 removed due to low cosine). 70.9941 1.1E2 72.6553 1.0E2 72.9933 1.1E3 73.0213 1.1E2 79.0550 5.1E2 89.0366 2.1E2 95.0460 2.3E2 107.0470 6.8E2 109.0313 1.1E2 109.0651 2.1E2 119.0428 1.0E2 123.0467 2.1E2 134.0368 1.7E3 134.0900 1.4E2 134.1227 1.4E2 135.0441 2.2E4 135.1495 7.0E2 135.8290 1.0E2 136.0470 1.7E3 137.0489 4.9E2 163.0368 1.9E2 179.0337 2.0E3 179.0423 1.2E2 180.0354 1.2E2 181.0458 5.5E2 197.0410 6.2E2 197.0467 4.0E2 270.1459 1.1E2 273.1162 1.2E2 287.0579 1.5E2 315.0429 1.5E2 361.0811 2.7E2 885.5278 1.4E2 END IONS BEGIN IONS FEATURE_ID=278 PEPMASS=723.1810 SCANS=278 RTINSECONDS=856.318 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 121.0371 1.3E2 123.0429 1.1E2 131.0663 1.0E2 135.0443 8.4E2 163.0335 2.6E2 172.0365 1.6E2 175.0740 1.6E2 179.0356 1.2E3 197.0505 3.7E2 213.0756 1.6E2 241.0941 1.5E2 259.0912 1.5E2 264.1250 1.8E2 264.1791 1.3E2 277.1172 1.1E2 299.1320 1.6E2 300.1287 1.2E2 319.1116 1.8E2 338.1008 1.7E2 352.1042 1.4E2 369.1333 1.2E2 389.1100 2.2E2 393.1567 1.4E2 394.1059 3.3E2 394.1578 1.7E2 395.1239 1.5E2 409.1416 1.5E2 411.1683 2.2E2 412.1660 2.9E2 437.1485 3.4E2 438.1540 4.3E2 453.1468 9.0E2 454.1615 2.0E2 455.1570 4.7E2 456.1610 1.6E2 481.1373 1.8E2 482.1516 1.5E2 499.1570 2.5E2 525.1158 1.1E2 560.0915 1.7E2 END IONS BEGIN IONS FEATURE_ID=279 PEPMASS=585.1232 SCANS=279 RTINSECONDS=858.72 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 8 (0 removed due to low quality, 6 removed due to low cosine). 72.9944 1.1E3 109.0252 3.2E2 109.0305 1.4E2 123.0477 5.5E2 129.0395 1.2E2 131.0479 2.2E2 132.0570 1.6E2 135.0440 4.0E3 135.1208 1.1E2 135.1521 1.4E2 136.0438 1.8E2 149.0601 1.3E2 158.0376 1.9E2 161.0603 1.5E2 174.0330 1.1E2 175.0326 1.0E2 177.0516 1.2E2 178.0256 1.0E2 179.0344 1.6E3 180.7499 1.0E2 188.0491 1.4E2 197.0387 4.6E2 197.0457 5.6E2 198.0369 1.1E2 198.0510 2.9E2 212.0487 1.6E2 223.0760 5.1E2 229.0169 1.8E2 237.0546 1.3E2 239.0733 7.6E2 241.0810 2.6E2 265.0413 2.0E2 266.0526 1.1E2 267.0619 1.1E3 267.1084 1.2E2 273.1147 1.4E2 285.0752 6.0E2 300.0192 1.2E2 300.0877 1.7E2 312.0465 1.3E2 365.0045 1.0E2 372.9637 1.3E2 441.2290 1.7E2 457.1004 1.2E2 806.3587 2.6E2 END IONS BEGIN IONS FEATURE_ID=280 PEPMASS=541.1336 SCANS=280 RTINSECONDS=878.444 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9933 1.0E3 73.0249 1.4E2 106.0329 1.1E2 109.0264 1.1E2 123.0461 3.4E2 135.0444 1.1E3 135.4621 1.3E2 136.0454 3.1E2 145.0333 1.2E2 179.0301 7.0E2 179.0639 1.8E2 184.0513 1.7E2 193.0525 1.8E2 197.0376 2.8E2 198.0579 1.2E2 217.1177 1.0E2 221.0607 1.4E2 223.0966 1.0E2 226.0639 1.1E2 239.0636 1.1E2 240.0717 1.3E2 241.0845 1.9E2 248.0377 1.5E2 250.9804 1.0E2 252.0554 2.2E2 253.0471 1.2E2 256.1088 2.1E2 267.0667 3.2E2 293.0393 2.4E2 329.0273 2.3E2 END IONS BEGIN IONS FEATURE_ID=281 PEPMASS=607.1060 SCANS=281 RTINSECONDS=878.444 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 123.0373 1.2E2 160.8398 1.3E2 162.8347 1.4E2 189.0515 1.6E2 197.0444 1.0E2 216.0338 1.1E2 219.0240 2.6E2 279.0565 1.0E2 280.0859 1.3E2 285.0398 2.7E2 287.0118 1.6E2 289.0410 2.3E2 301.0240 1.6E2 307.0621 2.5E2 317.1035 1.8E2 322.0786 1.4E2 333.0392 1.5E2 339.0792 4.9E2 343.0857 1.4E2 344.0774 2.4E2 351.0461 3.9E2 352.0595 2.0E2 365.0762 1.9E2 383.0724 1.1E3 384.0673 1.8E2 385.0635 1.7E2 395.0521 1.7E2 409.0707 1.0E2 427.0644 2.8E2 523.1371 1.5E2 563.0991 5.4E2 564.0983 1.4E2 608.1188 1.8E2 609.0857 1.8E2 611.1377 3.7E2 611.2459 1.6E2 END IONS BEGIN IONS FEATURE_ID=282 PEPMASS=585.1240 SCANS=282 RTINSECONDS=885.549 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 72.9922 6.8E2 74.0221 1.5E2 109.0363 1.1E2 123.0487 1.9E2 135.0434 1.2E3 179.0330 1.3E2 197.0433 7.0E2 198.0573 2.3E2 201.0163 1.4E2 213.0866 1.9E2 223.0799 1.3E2 239.0749 2.2E2 240.0724 1.3E2 241.0899 2.5E2 252.0375 1.1E2 266.0383 1.4E2 267.0665 4.7E2 271.0899 1.5E2 285.0669 1.4E2 299.0835 2.9E2 300.0264 1.4E2 300.0910 1.8E2 311.0454 1.4E2 403.0473 1.1E2 447.0850 1.6E2 627.6788 1.4E2 END IONS BEGIN IONS FEATURE_ID=283 PEPMASS=193.0494 SCANS=283 RTINSECONDS=887.864 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 79.0135 1.1E2 89.0040 2.4E2 89.0362 2.6E2 133.0275 1.0E3 133.5383 1.1E2 134.0302 3.4E2 762.0239 1.6E2 END IONS BEGIN IONS FEATURE_ID=285 PEPMASS=445.1133 SCANS=285 RTINSECONDS=894.892 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 6 (0 removed due to low quality, 3 removed due to low cosine). 65.0374 3.1E2 87.0107 1.1E2 92.9276 1.6E2 93.0351 8.1E3 93.0828 2.2E2 93.0956 1.6E2 93.1250 1.3E2 94.0370 7.6E2 94.0426 1.0E2 116.0220 1.4E2 117.0296 8.7E2 117.0395 3.1E2 118.0390 1.2E2 119.0484 3.2E2 120.0488 1.1E2 132.0198 1.2E2 137.0240 5.3E3 137.0869 1.8E2 138.0326 4.9E2 139.0239 1.2E2 145.0271 4.8E3 145.0934 1.2E2 146.0305 1.0E3 146.0656 1.8E2 150.9980 3.2E2 152.0116 1.8E2 154.7900 1.0E2 157.0605 1.9E2 163.0112 2.9E2 164.0405 1.8E2 179.0308 1.1E2 183.0418 1.1E2 197.0463 1.2E2 197.0575 2.5E2 201.0548 1.2E2 208.0100 1.4E2 210.0640 1.1E2 213.0121 1.1E2 214.0577 2.6E2 219.5047 1.1E2 227.0324 1.6E4 228.0313 7.6E2 228.0365 1.1E3 228.0986 1.0E2 228.1056 1.2E2 229.0423 3.2E2 229.0483 2.6E2 229.0558 1.7E2 238.8544 2.6E2 241.0528 1.9E2 243.0224 1.5E2 255.0287 1.8E4 255.8436 1.4E2 256.0305 4.1E3 256.0875 2.7E2 256.1099 1.6E2 256.1754 1.3E2 257.0435 5.4E2 257.4891 1.8E2 284.0326 9.5E3 284.1144 2.4E2 284.4435 1.6E2 284.6157 1.5E2 284.8097 1.1E2 285.0374 5.2E3 285.1569 1.1E2 285.1907 1.3E2 286.0430 3.2E2 299.0358 1.2E2 447.1000 1.1E2 448.1065 1.1E2 471.1003 1.2E2 768.3753 2.6E2 END IONS BEGIN IONS FEATURE_ID=286 PEPMASS=593.1500 SCANS=286 RTINSECONDS=897.181 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 102.9582 1.3E2 137.0230 4.2E2 145.0232 1.5E2 146.0334 1.1E2 178.9890 1.4E2 194.9807 1.1E2 197.0646 1.1E2 200.0992 1.5E2 227.0421 1.4E2 229.0511 1.6E2 244.0343 1.6E2 255.0280 5.4E2 255.0709 1.5E2 256.0374 5.4E2 269.0329 1.3E2 284.0303 2.4E3 284.1140 1.8E2 285.0390 3.4E3 285.1157 1.1E2 285.1915 1.3E2 286.0455 6.2E2 286.0537 1.3E2 287.0518 1.3E2 307.0768 1.5E2 325.0393 1.1E2 354.0821 1.3E2 379.0447 1.7E2 389.9921 1.1E2 546.2376 1.0E2 593.1509 3.2E3 593.6801 1.2E2 594.1509 1.6E3 594.2401 2.7E2 594.3432 1.5E2 595.0460 1.7E2 595.1651 4.9E2 595.2512 1.2E2 595.3355 1.9E2 596.2967 1.1E2 END IONS BEGIN IONS FEATURE_ID=288 PEPMASS=447.0929 SCANS=288 RTINSECONDS=899.531 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 101.0245 2.3E2 151.0008 2.1E2 163.0015 1.5E2 174.0411 1.5E2 183.0419 1.2E2 227.0374 2.9E3 227.3404 1.1E2 228.0386 3.8E2 229.0446 2.1E2 255.0292 3.7E3 255.1712 2.6E2 256.0319 1.1E3 284.0353 1.5E3 285.0367 1.3E3 286.0362 1.3E2 END IONS BEGIN IONS FEATURE_ID=290 PEPMASS=445.1131 SCANS=290 RTINSECONDS=909.072 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0149 2.1E2 73.0312 2.1E2 93.0336 2.1E3 107.0106 3.1E2 117.0356 3.4E2 119.0507 4.0E2 137.0236 1.1E3 145.0282 1.4E3 150.9981 2.0E2 159.5515 1.9E2 167.0219 1.5E2 227.0330 3.6E3 228.0365 7.2E2 229.0525 1.3E2 235.0571 1.0E2 239.0262 1.2E2 255.0280 6.9E3 256.0315 1.3E3 256.1149 1.1E2 257.0383 3.4E2 258.0493 2.2E2 284.0309 3.1E3 285.0350 8.0E2 285.3111 1.0E2 END IONS BEGIN IONS FEATURE_ID=292 PEPMASS=381.1187 SCANS=292 RTINSECONDS=918.577 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 6 (0 removed due to low quality, 3 removed due to low cosine). 65.0375 1.8E2 71.0110 1.2E2 78.9607 1.7E2 92.0260 1.3E2 93.0351 9.1E3 93.0945 1.4E2 93.1002 1.7E2 93.1242 3.7E2 94.0363 4.9E2 100.6206 1.2E2 117.0304 1.5E2 119.0510 2.4E2 137.0223 2.5E3 137.0256 8.1E2 137.0764 1.6E2 137.0830 1.3E2 138.0229 1.3E2 161.0176 1.2E2 203.0300 1.3E2 518.6946 1.3E2 619.0488 1.4E2 903.4134 1.0E2 END IONS BEGIN IONS FEATURE_ID=293 PEPMASS=417.0954 SCANS=293 RTINSECONDS=921.239 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 93.0329 1.1E3 93.0652 1.6E2 127.0387 1.3E2 134.0422 2.7E2 137.0232 7.0E2 138.0243 1.7E2 176.1015 1.4E2 203.0313 1.4E2 223.9490 1.2E2 955.8931 1.6E2 END IONS BEGIN IONS FEATURE_ID=294 PEPMASS=193.0493 SCANS=294 RTINSECONDS=923.89 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 105.0327 1.9E2 132.0192 6.8E2 132.0486 1.8E2 133.0292 7.5E2 134.0278 3.1E2 END IONS BEGIN IONS FEATURE_ID=295 PEPMASS=983.2814 SCANS=295 RTINSECONDS=926.299 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 145.0280 2.1E3 145.1100 1.5E2 145.1391 1.0E2 163.0427 4.6E2 177.0509 1.4E2 205.0478 3.8E2 235.0592 1.7E2 237.0591 1.7E2 245.0435 1.4E2 265.0691 1.9E2 273.0370 1.5E2 307.0767 2.1E2 322.0808 1.1E2 323.0694 2.5E2 325.0640 1.2E2 335.0527 1.5E2 341.0997 3.4E2 342.1125 1.0E2 349.0682 4.6E2 350.0814 1.0E2 354.0605 1.4E2 367.0802 1.8E3 368.0790 2.0E2 411.0975 4.1E2 433.0928 1.2E2 467.1323 2.0E2 469.1301 1.2E3 470.1285 5.3E2 496.1155 1.9E2 511.1102 4.4E2 538.0896 1.3E2 629.1798 5.5E2 630.1776 4.2E2 647.1949 3.3E2 648.2143 2.4E2 674.1660 1.3E2 691.1812 2.9E2 699.1833 2.5E2 793.2342 3.2E3 793.8136 2.2E2 794.2333 1.6E3 794.4028 1.5E2 795.2324 1.6E2 796.2187 1.5E2 837.2272 2.3E3 838.2319 4.3E2 839.2420 1.9E2 843.4608 1.2E2 939.2753 1.1E2 983.2741 8.3E2 984.2738 7.7E2 986.2919 1.3E2 986.7881 1.0E2 END IONS BEGIN IONS FEATURE_ID=296 PEPMASS=293.0661 SCANS=296 RTINSECONDS=933.489 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 61.9905 1.0E2 79.0545 2.2E2 79.9569 1.7E2 89.0330 1.0E2 107.0474 1.1E2 108.0128 1.1E2 108.0539 1.1E2 117.0392 1.6E2 122.0324 1.3E2 133.0265 6.0E2 134.0376 1.1E3 135.0426 3.6E3 135.1129 1.1E2 135.1244 1.0E2 136.0453 3.2E2 136.0502 1.8E2 137.0446 1.7E2 155.0574 1.1E2 159.0331 1.3E2 179.0263 2.0E2 188.9599 1.8E2 209.3475 2.6E2 262.7037 2.9E2 262.7747 1.5E2 262.8392 1.4E2 278.8011 1.6E2 456.1785 2.8E2 END IONS BEGIN IONS FEATURE_ID=297 PEPMASS=497.1092 SCANS=297 RTINSECONDS=936.129 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 61.9888 1.5E2 72.9926 1.3E2 87.0071 2.1E2 104.9610 2.4E2 108.0197 4.4E2 109.0255 3.3E2 109.0327 2.2E2 119.0482 1.0E2 121.0260 1.0E2 121.0844 1.1E2 135.0446 2.8E3 136.0446 1.2E2 137.0508 1.6E2 137.9922 1.4E2 141.0713 2.4E2 162.0306 1.4E2 167.0854 1.3E2 179.0286 2.5E2 179.0372 1.1E2 181.0388 1.6E2 184.0483 1.4E2 189.0539 1.0E2 211.0696 1.4E2 211.0813 2.5E2 213.0474 3.0E2 214.0589 2.4E2 214.0708 1.4E2 221.0450 1.1E2 227.0695 9.7E2 228.0694 1.9E2 229.0845 9.5E2 255.0708 1.7E2 273.0749 1.4E3 274.0791 2.0E2 277.0379 2.1E2 286.0491 1.1E2 290.1020 1.7E2 299.0506 2.0E2 317.0637 8.0E2 318.0625 1.6E2 540.0300 1.4E2 END IONS BEGIN IONS FEATURE_ID=298 PEPMASS=445.1138 SCANS=298 RTINSECONDS=946.005 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 63.2449 2.6E2 73.0308 1.2E2 85.0307 1.2E2 93.0352 8.1E3 94.0342 1.2E2 94.0410 6.1E2 101.0183 1.8E2 117.0327 7.7E2 117.0846 1.1E2 119.0502 3.0E2 133.0595 1.1E2 137.0227 4.8E3 137.1302 1.3E2 138.0288 3.2E2 145.0279 3.7E3 145.0884 2.0E2 146.0312 1.3E2 146.4776 1.1E2 151.0025 2.1E2 160.0410 1.7E2 163.0326 1.4E2 163.0387 1.4E2 179.0324 1.2E2 187.0353 1.5E2 189.0508 1.6E2 211.0423 3.0E2 212.0492 1.1E2 227.0333 7.0E3 228.0289 4.7E2 228.0378 3.7E2 229.0474 1.6E2 229.0524 1.7E2 239.3420 1.0E2 255.0271 1.0E4 256.0331 2.6E3 257.0327 5.2E2 284.0313 4.2E3 284.0941 3.5E2 284.1642 1.1E2 285.0352 2.7E3 285.1983 1.5E2 358.6699 1.0E2 903.6132 1.1E2 END IONS BEGIN IONS FEATURE_ID=300 PEPMASS=585.1246 SCANS=300 RTINSECONDS=967.248 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9946 8.0E2 81.0325 1.2E2 89.0238 2.0E2 109.0300 5.7E2 109.0630 1.2E2 121.0334 1.1E2 135.0437 1.2E3 136.0484 1.1E2 164.0218 1.2E2 176.0324 1.1E2 179.0310 4.4E2 197.0420 1.8E2 223.0735 1.1E2 226.0572 2.9E2 240.0771 2.7E2 240.5158 1.1E2 241.0700 1.8E2 242.0853 2.1E2 273.1072 1.1E2 283.0683 2.4E2 299.1028 1.7E2 300.0191 1.8E2 311.0612 2.0E2 329.0597 1.7E2 344.0806 1.1E2 350.0124 1.1E2 411.0039 1.4E2 END IONS BEGIN IONS FEATURE_ID=301 PEPMASS=447.0930 SCANS=301 RTINSECONDS=972.208 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 150.9979 2.2E2 185.0698 1.4E2 198.0282 1.3E2 227.0339 5.3E3 227.1032 4.8E2 227.7349 1.2E2 228.0371 1.1E3 228.0949 1.7E2 229.0447 5.4E2 255.0288 6.0E3 255.1732 4.1E2 256.0345 2.2E3 257.0463 1.7E2 284.0330 2.2E3 285.0387 1.2E3 285.1557 1.1E2 286.0413 1.2E2 287.0343 1.1E2 END IONS BEGIN IONS FEATURE_ID=303 PEPMASS=505.0986 SCANS=303 RTINSECONDS=972.208 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 61.9896 1.4E2 93.0337 2.7E2 101.0271 1.1E2 113.0248 2.3E2 119.0500 1.2E2 123.0435 2.9E2 135.0391 1.4E2 136.0120 1.2E2 137.0278 1.7E2 145.0294 2.3E2 151.0036 1.0E3 151.0827 1.2E2 163.0377 1.8E2 178.1979 1.4E2 178.9884 1.1E2 185.0199 2.3E2 199.0319 1.3E2 226.0151 1.3E2 227.0429 3.9E2 239.0715 1.6E2 243.0272 5.3E2 243.0737 1.7E2 244.0287 2.2E2 244.0361 1.8E2 254.0250 3.7E2 255.0289 2.0E3 256.0331 3.4E2 257.0362 1.3E2 257.5639 1.0E2 269.9876 1.5E2 271.0254 2.9E3 272.0269 9.1E2 273.0330 4.3E2 284.0327 1.0E3 285.0365 4.2E2 285.0464 2.6E2 285.0937 1.0E2 286.0443 2.7E2 300.0279 7.1E3 300.1748 1.6E2 300.2542 1.1E2 300.2969 1.6E2 301.0329 2.0E3 301.0891 3.1E2 301.1233 1.8E2 302.0273 2.6E2 302.0361 1.6E2 303.0265 2.3E2 330.0376 1.4E2 332.0557 1.1E2 447.0977 1.4E2 699.6948 2.9E2 END IONS BEGIN IONS FEATURE_ID=304 PEPMASS=549.0884 SCANS=304 RTINSECONDS=974.652 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 65.0081 1.3E2 105.0362 1.6E2 121.0262 1.5E2 123.0097 2.5E2 133.0271 1.8E2 135.0135 1.2E2 135.0528 1.7E2 136.0479 2.0E2 151.0012 4.9E2 151.0054 1.9E2 151.0435 1.3E2 152.0059 2.2E2 161.0223 1.8E2 171.0157 1.2E2 174.0759 1.1E2 179.0033 1.6E2 189.0511 1.2E2 193.0492 1.1E2 197.0419 1.3E2 207.0214 1.2E2 211.0454 1.1E2 215.0672 1.2E2 237.0491 1.2E2 243.0300 2.8E2 247.0790 1.8E2 252.0424 1.1E2 254.0139 1.9E2 255.0305 1.1E3 255.3773 1.3E2 271.0244 2.5E3 272.0294 6.0E2 283.0136 1.4E2 287.0775 1.3E2 298.0557 1.1E2 300.0280 8.1E3 300.1634 2.0E2 300.1812 1.5E2 300.3958 1.0E2 301.0344 3.4E3 301.1180 5.8E2 301.1665 1.2E2 302.0387 8.5E2 313.0314 1.9E2 316.0118 2.1E2 328.0768 1.7E2 342.9795 1.7E2 371.1395 1.0E2 954.8423 1.2E2 END IONS BEGIN IONS FEATURE_ID=306 PEPMASS=447.0940 SCANS=306 RTINSECONDS=983.766 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 107.0123 2.9E2 143.0445 1.5E2 150.9984 1.4E2 175.0414 1.5E2 182.0286 2.0E2 187.0282 1.2E2 211.0347 1.1E2 223.0419 1.1E2 227.0324 8.1E3 227.1675 5.3E2 227.7168 2.0E2 228.0357 1.8E3 229.0460 2.1E2 241.0405 1.6E2 255.0248 1.2E4 255.1717 5.7E2 255.7566 1.1E2 255.8338 1.0E2 255.9647 1.4E2 256.0308 4.0E3 257.0365 9.3E2 267.0288 1.4E2 284.0269 6.0E3 284.1760 3.9E2 285.0341 1.6E3 285.1911 1.2E2 286.0224 1.9E2 447.0796 1.6E2 454.1822 1.3E2 838.4407 1.2E2 END IONS BEGIN IONS FEATURE_ID=309 PEPMASS=503.0855 SCANS=309 RTINSECONDS=997.387 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 65.0015 4.4E2 83.0137 4.9E2 107.0151 8.4E2 107.0346 1.0E2 107.0452 2.0E2 108.0235 4.1E2 109.0263 6.4E2 119.0127 1.5E2 120.0193 1.0E2 121.0223 1.5E2 121.0282 1.5E3 121.1297 1.0E2 124.0136 1.1E2 125.0190 4.6E2 125.0392 1.1E2 130.0403 2.0E2 135.0425 3.2E2 136.0157 4.0E2 143.0471 1.6E2 146.0300 1.8E2 147.0070 3.2E2 148.0156 3.6E2 149.0177 2.2E2 149.0522 1.0E2 150.1871 1.0E2 150.9326 1.5E2 151.0032 1.0E4 151.4592 1.4E2 152.0089 7.8E2 152.5612 1.2E2 153.0254 1.3E2 157.0526 1.0E2 159.0427 2.7E2 161.0157 1.5E2 161.0255 1.3E2 163.0014 2.0E3 163.0280 1.2E2 163.0357 4.5E2 164.0094 3.2E2 165.0102 1.7E2 165.0224 2.0E2 167.0470 1.7E2 170.0299 1.3E2 172.0575 1.3E2 173.0419 1.6E2 175.0427 2.1E2 176.0104 2.4E2 178.9979 5.1E3 179.0899 1.0E2 179.1169 3.1E2 179.2000 1.5E2 179.5272 1.1E2 179.9974 3.8E2 182.0349 1.0E2 183.0483 2.8E2 184.0399 2.3E2 185.0234 1.2E2 187.0331 4.4E2 189.0510 4.5E2 189.1059 1.0E2 190.9971 1.2E2 191.0178 1.2E2 192.0062 2.6E2 193.0096 6.5E2 194.0171 2.1E2 197.0388 1.9E2 199.0379 5.2E2 200.0424 1.3E2 201.0481 3.9E2 202.0224 1.5E2 202.0645 2.3E2 203.0355 2.6E2 204.0388 1.1E2 206.9838 1.0E2 210.0270 1.0E2 211.0382 1.1E3 211.0918 1.3E2 214.0422 1.0E2 215.0315 7.5E2 215.0965 1.0E2 216.0428 4.5E2 217.0377 2.6E2 226.0214 1.5E2 226.0270 7.4E2 227.0318 2.4E3 227.1630 1.7E2 228.0460 2.2E2 229.0479 1.9E2 229.0539 8.4E2 230.0220 1.7E2 230.0696 1.2E2 239.0360 2.1E2 239.0416 1.0E2 239.0751 1.0E2 240.0445 1.6E2 242.0164 5.4E2 243.0281 6.7E3 243.1331 2.7E2 243.1847 2.0E2 244.0343 1.7E3 244.1492 1.4E2 245.0432 1.2E3 245.0561 1.2E2 246.0447 4.0E2 249.0457 1.1E2 253.0151 1.2E2 253.2797 1.2E2 254.0181 2.8E3 254.0952 2.0E2 255.0293 2.3E4 255.1728 1.2E2 255.8002 1.7E2 256.0236 2.4E2 256.0330 4.0E3 256.1128 4.0E2 256.1792 2.5E2 256.2381 1.9E2 256.3086 1.8E2 256.3740 2.3E2 256.5108 1.9E2 256.5813 1.0E2 256.7026 1.0E2 256.8726 1.0E2 257.0397 5.2E2 257.1670 1.0E2 258.0213 1.3E2 259.0214 1.7E2 259.8736 1.1E2 266.0150 3.2E2 266.0503 1.2E2 268.8273 1.5E2 269.0390 1.1E2 269.0526 1.4E2 270.0185 3.3E2 271.0245 4.5E4 271.1712 1.7E2 271.9474 1.8E2 272.0281 8.5E3 272.1788 1.1E2 272.6309 1.6E2 272.7873 1.4E2 272.8629 1.2E2 273.0417 1.4E3 273.5755 1.3E2 273.7295 1.1E2 274.0453 2.9E2 274.0920 1.4E2 281.0487 1.1E2 282.0083 1.4E2 283.0265 1.5E3 283.0353 1.9E2 283.1369 1.0E2 284.0285 1.5E3 284.0434 1.6E2 285.0360 9.4E2 285.1066 1.3E2 290.9228 1.0E2 295.0233 3.5E2 296.0218 1.3E2 296.0363 1.4E2 296.1544 1.6E2 296.8973 1.5E2 297.0447 3.5E2 297.1225 1.4E2 297.2055 1.3E2 297.3921 3.1E2 297.4275 1.5E2 297.4753 1.1E2 297.5690 1.5E2 297.5808 1.7E2 297.6730 1.2E2 297.7076 1.2E2 297.7759 2.2E2 297.9311 1.1E2 298.0066 1.4E2 298.0181 5.0E2 298.1229 1.0E2 298.1374 1.3E2 298.1740 1.3E2 298.2241 1.0E2 298.2457 1.7E2 298.2681 1.8E2 298.3405 1.1E2 298.4088 1.2E2 298.4153 1.1E2 298.7090 1.6E2 298.8268 1.1E2 299.0188 8.8E2 299.1099 1.1E2 299.2357 1.8E2 299.4389 1.2E2 299.5871 1.6E2 299.7325 1.8E2 299.8827 2.3E2 300.0273 1.6E5 300.8367 3.4E2 300.8635 2.4E2 300.9298 1.8E2 301.0330 8.7E4 301.8176 3.2E2 301.8595 2.1E2 301.8791 1.3E2 302.0382 1.0E4 302.2137 2.5E2 302.3144 1.2E2 302.5054 1.8E2 302.5637 1.2E2 302.6244 1.7E2 302.7276 1.3E2 302.7562 1.9E2 302.8869 1.1E2 303.0257 6.3E2 303.0447 1.2E2 303.1206 1.3E2 303.2003 1.0E2 303.2963 1.1E2 303.3451 1.1E2 303.3939 2.3E2 303.4963 1.1E2 303.6292 1.4E2 303.7538 1.3E2 304.1258 1.6E2 304.1500 1.4E2 304.2200 1.1E2 304.3964 1.4E2 304.5718 1.1E2 304.7043 1.1E2 304.7281 1.1E2 304.7616 1.1E2 307.5341 1.2E2 313.0536 1.1E2 314.0348 1.1E2 315.0365 1.7E2 325.0236 2.4E2 327.0459 2.0E2 330.8413 1.1E2 340.0243 1.8E2 341.0294 8.5E2 341.0923 1.5E2 342.0333 2.2E2 342.0759 1.2E2 343.0427 1.1E3 343.0932 3.7E2 344.0468 1.4E2 353.0768 3.4E2 355.0541 1.1E2 379.0526 1.5E2 445.0758 1.4E2 446.0618 1.4E2 446.0857 3.5E2 447.0923 2.3E3 447.1038 2.0E2 447.2347 1.4E2 447.2758 1.2E2 448.1062 2.8E2 462.6688 1.0E2 463.0896 3.9E3 463.1672 6.3E2 463.3033 1.8E2 463.9381 1.2E2 464.0904 7.8E2 465.0966 1.1E2 475.0825 1.8E2 488.1150 1.4E2 500.0209 1.2E2 500.7253 1.4E2 501.7273 1.4E2 502.3853 1.0E2 503.0768 1.1E3 503.1966 2.8E2 503.2656 1.6E2 504.0925 5.4E2 505.0987 7.8E4 506.1029 1.8E4 507.1040 1.7E3 507.2387 2.4E2 507.3517 1.7E2 507.4372 2.1E2 507.5262 1.1E2 507.6074 1.2E2 507.7654 1.2E2 507.9464 1.3E2 508.1579 1.6E2 508.6045 1.6E2 508.7274 1.5E2 508.8022 1.1E2 508.9941 1.2E2 509.0670 1.0E2 511.2164 1.0E2 512.2857 1.3E2 541.4675 1.3E2 826.7740 1.0E2 898.4120 1.2E2 914.0480 1.1E2 937.7639 1.2E2 END IONS BEGIN IONS FEATURE_ID=311 PEPMASS=505.0996 SCANS=311 RTINSECONDS=999.699 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 107.0238 1.2E2 135.0069 2.6E2 150.9975 1.1E3 162.9925 1.6E2 167.0496 1.1E2 178.9898 1.7E2 179.9973 1.1E2 211.0347 1.2E2 212.0462 2.3E2 226.0320 1.1E2 227.0332 5.8E2 243.0193 3.0E2 245.0431 2.3E2 254.0172 1.8E2 255.0253 1.4E3 256.0257 2.1E2 271.0233 2.2E3 272.0232 5.9E2 284.0191 1.8E2 300.0239 4.9E3 301.0261 1.4E3 302.0332 3.6E2 315.0489 2.5E2 END IONS BEGIN IONS FEATURE_ID=313 PEPMASS=549.0902 SCANS=313 RTINSECONDS=1001.984 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 6 (0 removed due to low quality, 3 removed due to low cosine). 72.9901 1.4E2 109.0276 1.0E2 119.0128 1.2E2 121.0274 4.0E2 135.0432 1.9E2 150.9979 2.9E2 151.0083 8.9E2 152.0025 1.1E2 163.0009 1.7E2 168.1054 1.3E2 175.0099 1.2E2 175.0314 1.2E2 178.9988 4.0E2 200.0408 1.2E2 209.0486 1.5E2 211.0389 3.0E2 212.0479 1.0E2 214.0971 1.1E2 226.0202 1.5E2 228.0350 1.1E2 229.0436 1.1E2 243.0206 4.5E2 243.0255 1.7E2 244.0332 2.7E2 245.0474 1.2E2 247.0720 2.3E2 255.0318 2.4E3 256.0276 6.4E2 268.5969 1.0E2 271.0245 4.1E3 272.0303 1.0E2 272.0365 5.8E2 273.0367 2.0E2 274.0375 1.9E2 282.1780 1.3E2 283.0349 2.5E2 295.0301 1.4E2 297.1280 1.1E2 300.0292 1.3E4 301.0343 4.8E3 301.1487 1.5E2 301.1582 1.0E2 301.1874 1.5E2 301.4721 1.0E2 302.0356 1.6E3 302.2529 1.0E2 303.0504 1.2E2 307.0268 1.1E2 353.0909 1.0E2 463.0917 1.3E2 464.0989 1.1E2 872.6505 1.1E2 END IONS BEGIN IONS FEATURE_ID=317 PEPMASS=257.1388 SCANS=317 RTINSECONDS=1037.833 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 106.0369 2.6E2 134.0329 5.2E2 135.0437 4.6E2 171.0987 2.5E2 END IONS BEGIN IONS FEATURE_ID=325 PEPMASS=719.1607 SCANS=325 RTINSECONDS=1056.258 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 10 (0 removed due to low quality, 7 removed due to low cosine). 72.9940 1.1E3 73.0149 1.1E2 109.0372 1.8E2 123.0472 1.9E2 133.0279 6.8E2 135.0454 1.1E3 135.0495 1.6E2 135.0791 1.3E2 136.0473 2.6E2 136.8871 1.2E2 149.0602 3.0E2 153.0501 1.4E2 159.7583 1.2E2 161.0238 2.0E4 161.1384 2.9E2 161.4000 1.9E2 161.6258 1.0E2 161.8910 1.4E2 162.0264 2.6E3 162.0718 1.2E2 162.0931 1.5E2 162.3100 1.1E2 162.3312 1.3E2 163.0284 4.9E2 163.0329 1.3E2 179.0335 3.0E3 179.0793 2.0E2 180.0271 1.4E2 180.0450 1.5E2 187.0275 1.1E2 187.0369 1.3E2 188.0342 1.5E2 188.0510 1.3E2 197.0437 5.0E3 197.1217 1.2E2 197.1621 1.2E2 198.0463 4.4E2 231.0253 1.9E2 241.0501 1.2E2 243.0702 4.1E2 255.0682 1.3E2 297.0738 5.5E2 306.0477 1.3E2 315.0789 1.1E2 323.0436 2.7E2 323.0592 2.2E2 341.0688 8.5E2 343.3273 1.1E2 359.0775 1.9E3 360.0789 3.1E2 360.1373 1.3E2 476.0969 1.2E2 END IONS BEGIN IONS FEATURE_ID=326 PEPMASS=741.1428 SCANS=326 RTINSECONDS=1056.258 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 5 (0 removed due to low quality, 4 removed due to low cosine). 109.0281 1.1E2 135.0462 7.4E2 136.0440 1.7E2 160.2294 1.5E2 161.0252 1.1E3 161.0662 1.2E2 179.0342 1.6E3 180.0331 3.4E2 197.0447 1.7E2 198.0439 1.5E2 199.7324 1.3E2 201.0134 1.7E3 201.1452 1.6E2 202.0295 2.1E2 219.0278 1.8E3 219.1000 1.7E2 220.0286 3.0E2 291.0554 1.1E2 337.0624 2.6E2 364.0343 1.4E2 381.0613 2.0E3 382.0624 1.3E2 382.1861 1.1E2 END IONS BEGIN IONS FEATURE_ID=330 PEPMASS=197.0442 SCANS=330 RTINSECONDS=1067.282 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 107.0441 1.0E2 124.0418 2.0E2 134.0405 1.3E2 END IONS BEGIN IONS FEATURE_ID=331 PEPMASS=359.0766 SCANS=331 RTINSECONDS=1067.282 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 72.9955 4.3E3 74.0101 1.1E2 89.0351 1.5E2 105.0339 2.8E2 106.0361 1.2E2 107.0509 3.4E2 107.0771 1.1E2 109.0292 4.7E2 109.0631 1.1E2 118.0339 1.4E2 123.0468 2.5E3 123.1511 2.1E2 124.0556 1.9E2 132.0237 3.9E2 133.0308 6.5E3 133.1368 3.7E2 133.4169 1.4E2 134.0368 1.9E3 134.5818 1.4E2 135.0468 5.9E3 136.0497 6.6E2 136.1010 1.3E2 136.1498 1.1E2 136.3705 1.1E2 151.0438 4.4E2 151.0936 1.4E2 161.0262 8.1E3 161.1411 6.3E2 161.6217 1.1E2 162.0285 8.7E2 179.0358 1.3E3 END IONS BEGIN IONS FEATURE_ID=334 PEPMASS=161.0235 SCANS=334 RTINSECONDS=1069.421 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 77.0384 6.0E2 89.0367 3.9E2 104.0246 1.8E2 105.0298 2.0E2 116.0223 1.1E2 132.0214 1.2E3 133.0261 2.8E3 133.0776 1.9E2 133.1203 1.4E2 134.0272 7.6E2 END IONS BEGIN IONS FEATURE_ID=340 PEPMASS=719.1626 SCANS=340 RTINSECONDS=1075.814 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9945 4.4E2 73.0286 1.2E2 107.0568 1.4E2 109.0283 2.4E2 123.0481 1.1E2 134.0325 1.2E2 135.0405 2.9E2 151.0295 1.3E2 160.7838 1.5E2 161.0228 1.5E4 161.1392 9.9E2 161.7112 1.1E2 162.0259 2.2E3 162.0897 1.6E2 162.1371 1.2E2 162.4174 1.5E2 162.5769 1.1E2 163.0296 1.1E2 163.0864 1.4E2 179.0345 1.6E3 180.0412 3.5E2 187.0481 1.5E2 197.0439 4.6E3 197.1703 2.4E2 198.0444 3.7E2 205.0549 2.0E2 243.0618 4.2E2 271.0970 1.1E2 297.0824 2.4E2 341.0688 2.7E2 359.0789 5.2E2 360.0793 1.9E2 END IONS BEGIN IONS FEATURE_ID=349 PEPMASS=717.1509 SCANS=349 RTINSECONDS=1106.619 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 68.2802 2.5E2 72.9937 3.7E3 77.0388 1.3E2 79.0536 2.6E2 105.0346 3.0E2 106.0336 1.2E2 110.0271 1.2E2 123.0452 1.3E3 132.0196 3.4E2 133.0290 5.0E3 133.0868 2.3E2 133.1329 3.1E2 134.0336 2.8E2 135.0437 4.8E3 136.0472 4.4E2 151.0387 4.1E3 152.0406 3.3E2 152.0678 1.0E2 153.0458 1.5E2 160.2327 1.1E2 161.0228 5.6E4 161.1381 3.7E3 161.6081 1.9E2 161.6550 2.7E2 161.7037 3.0E2 161.7955 1.2E2 161.9156 1.6E2 162.0270 4.7E3 162.1058 1.7E2 162.1415 1.6E2 162.3346 2.2E2 162.4694 1.3E2 162.7458 1.0E2 163.0266 4.2E2 163.2889 1.0E2 177.0178 5.9E2 177.0246 5.4E2 177.0925 1.0E2 178.0207 3.0E2 179.0340 9.7E3 180.0381 6.8E2 182.0145 1.6E2 187.0357 1.5E2 187.0719 1.0E2 197.0446 1.8E4 197.1736 5.0E2 198.0479 6.3E2 198.0543 4.9E2 199.0473 1.8E2 227.0236 1.8E2 241.1099 1.0E2 243.0641 7.7E2 244.0735 2.0E2 268.0505 1.0E2 269.0782 4.2E2 270.0693 1.2E2 285.0773 1.7E2 293.0548 1.3E2 295.0579 3.8E2 297.0779 1.0E2 298.0726 1.8E2 313.0585 2.8E2 314.0574 1.9E2 315.0787 1.6E2 321.0491 2.9E2 339.0384 3.0E2 340.0504 1.9E2 341.0643 5.0E2 343.0801 1.5E2 359.0722 1.8E3 359.0798 7.9E2 359.1558 1.8E2 360.0876 3.2E2 361.5590 1.2E2 362.6940 1.1E2 END IONS BEGIN IONS FEATURE_ID=350 PEPMASS=197.0455 SCANS=350 RTINSECONDS=1108.823 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9928 7.2E2 73.3752 1.1E2 105.0347 2.7E2 107.0500 2.4E2 123.0438 9.5E2 124.0458 2.9E2 134.0312 2.8E2 135.0445 9.9E2 136.0504 1.3E2 179.0286 1.8E2 366.3117 1.6E2 905.8299 1.1E2 END IONS BEGIN IONS FEATURE_ID=351 PEPMASS=395.0544 SCANS=351 RTINSECONDS=1108.823 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 72.9938 2.5E3 77.0383 1.3E2 107.0491 1.0E2 123.0381 2.2E2 123.0444 9.3E2 123.1237 1.2E2 133.0284 1.4E3 134.0310 3.2E2 135.0449 2.8E3 135.0764 1.2E2 135.1116 1.7E2 135.1505 1.1E2 136.0479 2.2E2 161.0236 1.6E4 161.1401 3.8E2 162.0252 1.1E3 162.0292 9.2E2 162.0638 2.1E2 162.0847 1.2E2 163.3973 1.0E2 179.0344 2.4E3 179.1006 1.0E2 179.1161 1.1E2 180.0432 1.9E2 197.0443 6.1E3 198.0491 1.8E2 198.8966 1.1E2 199.0474 1.8E2 200.0392 1.1E2 359.0782 4.0E2 360.0845 2.0E2 362.0976 1.0E2 407.8475 1.0E2 676.5422 1.6E2 END IONS BEGIN IONS FEATURE_ID=352 PEPMASS=505.1005 SCANS=352 RTINSECONDS=1108.823 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 69.0697 1.2E2 175.0529 1.1E2 227.0168 1.2E2 271.0264 2.4E2 272.0206 1.4E2 300.0242 2.4E3 301.0332 1.3E3 302.0303 2.8E2 445.0822 2.8E2 446.0702 1.8E2 505.0989 2.0E3 505.3049 1.5E2 506.1029 6.2E2 507.1063 3.2E2 509.1101 1.1E2 681.7181 1.0E2 END IONS BEGIN IONS FEATURE_ID=354 PEPMASS=161.0243 SCANS=354 RTINSECONDS=1110.956 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 65.0045 1.4E2 89.0085 1.8E2 104.0325 1.5E2 132.0215 2.3E2 133.0361 1.6E2 END IONS BEGIN IONS FEATURE_ID=356 PEPMASS=359.0778 SCANS=356 RTINSECONDS=1110.956 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 8 (0 removed due to low quality, 7 removed due to low cosine). 65.0376 1.6E2 72.9927 7.1E3 74.9963 3.3E2 77.0405 2.7E2 89.0374 1.9E2 95.0523 2.1E2 105.0351 3.1E2 106.0390 3.3E2 107.0479 3.2E2 107.0761 1.0E2 109.0265 6.2E2 115.0192 1.2E2 122.0352 2.1E2 123.0427 5.1E3 123.0947 5.2E2 123.5175 1.3E2 124.0445 3.9E2 132.0186 9.4E2 133.0262 1.3E4 133.1336 6.9E2 133.5451 1.2E2 134.0316 1.4E3 134.1989 1.2E2 134.4648 1.3E2 134.6051 1.4E2 135.0418 1.1E4 135.1483 6.7E2 136.0462 1.8E3 136.1524 1.2E2 137.0387 1.4E2 151.0342 7.6E2 160.0073 5.2E2 161.0204 1.2E4 161.1355 7.2E2 161.8503 1.1E2 162.0260 1.8E3 162.1426 1.6E2 163.0317 1.1E2 179.0317 1.7E3 180.0385 2.0E2 197.0384 2.2E2 388.1831 1.2E2 END IONS BEGIN IONS FEATURE_ID=359 PEPMASS=555.1157 SCANS=359 RTINSECONDS=1115.342 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 72.9937 1.1E3 113.0234 2.7E2 123.0455 1.7E2 134.0454 1.2E2 135.0443 4.5E3 136.0477 3.4E2 136.0533 2.6E2 151.0364 2.0E2 151.0446 1.4E2 159.0458 1.9E2 161.0231 5.8E2 161.0696 1.1E2 179.0348 1.9E3 179.5665 1.1E2 180.0327 1.7E2 180.0411 1.6E2 197.0444 1.6E3 197.0806 1.8E2 197.0993 1.7E2 197.2177 1.2E2 198.0513 3.6E2 223.0821 1.2E2 241.0951 1.5E2 242.0979 1.2E2 252.0672 1.2E2 268.0757 1.2E2 269.0859 6.7E2 273.0981 1.1E2 295.0565 4.4E2 313.0617 3.4E2 313.0686 1.2E2 331.0793 1.7E2 358.1202 1.6E2 359.0894 1.2E2 449.1249 6.1E2 450.1257 2.3E2 555.1102 2.9E2 556.0989 2.5E2 END IONS BEGIN IONS FEATURE_ID=360 PEPMASS=197.0455 SCANS=360 RTINSECONDS=1117.558 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 72.9946 9.8E2 73.4636 1.4E2 79.0532 2.6E2 109.0320 1.0E2 123.0448 1.5E3 124.0489 1.1E2 134.0385 3.6E2 135.0439 2.9E3 135.1039 1.0E2 136.0464 4.7E2 151.0356 1.0E2 392.5979 1.6E2 END IONS BEGIN IONS FEATURE_ID=361 PEPMASS=359.0758 SCANS=361 RTINSECONDS=1119.718 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 8 (0 removed due to low quality, 7 removed due to low cosine). 72.9925 9.2E2 75.0083 2.5E2 123.0395 1.7E2 135.0417 4.4E2 136.0500 1.6E2 161.0212 8.7E3 162.0254 1.7E3 162.1198 1.3E2 179.0326 1.4E3 197.0433 2.6E3 197.2919 1.1E2 198.0515 6.1E2 648.8014 1.7E2 END IONS BEGIN IONS FEATURE_ID=364 PEPMASS=555.1136 SCANS=364 RTINSECONDS=1119.718 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 72.9903 1.0E3 123.0415 3.9E2 133.0262 2.0E2 135.0427 2.7E3 135.1473 1.0E2 135.1791 1.2E2 161.0178 4.1E2 162.0232 1.6E2 179.0309 1.2E3 180.0354 1.2E2 181.0374 1.2E2 197.0388 9.5E2 197.1063 1.2E2 221.0643 1.1E2 223.0737 2.1E2 224.0781 2.2E2 226.0972 2.0E2 269.0818 1.6E2 313.0716 1.2E2 END IONS BEGIN IONS FEATURE_ID=366 PEPMASS=719.1622 SCANS=366 RTINSECONDS=1119.718 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9955 9.3E2 123.0521 1.9E2 133.0296 3.3E2 135.0499 8.2E2 136.0555 1.0E2 161.0279 1.6E4 161.1439 1.0E3 161.6714 1.1E2 162.0329 9.9E2 179.0405 1.7E3 181.0398 1.1E2 197.0499 6.3E3 197.1802 3.9E2 198.0472 4.5E2 198.0767 1.8E2 198.1713 1.0E2 199.0692 1.6E2 282.0648 1.2E2 341.0856 1.3E2 359.0872 1.1E3 359.1373 2.9E2 359.2328 1.0E2 361.0892 1.5E2 END IONS BEGIN IONS FEATURE_ID=367 PEPMASS=527.1194 SCANS=367 RTINSECONDS=1121.845 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9911 5.3E2 123.0409 4.9E2 124.0425 2.2E2 134.0306 1.4E2 134.8774 2.1E2 135.0427 1.5E3 135.1067 1.3E2 135.5823 1.1E2 136.0468 1.8E2 179.0315 6.1E2 179.0757 1.7E2 180.0325 3.5E2 184.0369 1.2E2 211.0788 1.1E2 213.0899 1.5E2 216.1048 1.2E2 223.0678 2.4E2 241.0791 1.0E3 242.0768 1.4E2 275.7595 1.1E2 795.2728 2.5E2 END IONS BEGIN IONS FEATURE_ID=369 PEPMASS=741.1400 SCANS=369 RTINSECONDS=1133.238 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 81.0313 1.1E2 135.0483 2.2E2 150.0360 1.1E2 179.0300 7.8E2 179.0376 8.2E2 179.5416 1.1E2 180.0289 1.9E2 180.0353 1.8E2 192.0579 1.1E2 197.0426 5.8E2 201.0077 3.2E2 201.0138 4.3E2 201.1052 1.1E2 219.0241 4.0E2 219.0286 3.9E2 359.0850 1.5E2 360.0751 1.6E2 381.0573 7.2E3 381.1749 2.0E2 382.0651 1.4E3 383.0577 1.6E2 383.0754 1.9E2 384.0831 1.3E2 418.0743 2.6E2 515.0765 1.9E2 562.1058 1.7E2 579.1081 5.8E2 580.0961 1.8E2 580.1267 1.3E2 732.7322 1.4E2 741.1470 2.2E3 742.1462 1.4E3 743.1511 1.3E2 END IONS BEGIN IONS FEATURE_ID=373 PEPMASS=395.0527 SCANS=373 RTINSECONDS=1137.653 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 4 (0 removed due to low quality, 1 removed due to low cosine). 72.9932 5.0E3 73.0363 2.6E2 73.0447 1.0E2 73.9999 1.5E2 74.9974 1.9E2 78.0471 1.1E2 91.5974 2.0E2 104.0343 1.5E2 106.0398 1.6E2 107.0520 4.0E2 123.0458 2.4E3 124.0490 2.8E2 132.0198 1.7E2 133.0290 4.4E3 133.1006 1.1E2 133.1313 1.1E2 134.0282 2.3E2 134.0370 1.4E2 135.0458 5.5E3 135.1224 1.5E2 135.1533 1.2E2 136.0527 4.0E2 151.0353 1.3E2 161.0237 2.4E4 162.0295 2.0E3 162.0935 1.5E2 162.7230 1.6E2 179.0342 2.2E3 180.0360 2.6E2 180.0517 1.4E2 180.0945 1.9E2 197.0447 5.5E3 197.0930 1.2E2 197.6862 3.3E2 198.0447 4.9E2 359.0769 9.6E2 360.0728 1.1E2 END IONS BEGIN IONS FEATURE_ID=375 PEPMASS=733.1950 SCANS=375 RTINSECONDS=1146.568 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0155 2.2E2 73.0298 1.5E2 101.0249 4.3E2 109.0274 2.5E2 113.0201 2.0E2 125.0203 2.6E2 133.0358 1.4E2 135.0477 3.3E2 143.0320 1.2E2 161.0255 2.3E2 161.0584 1.1E2 195.0324 1.4E2 229.0081 3.0E2 229.0500 1.2E2 243.0298 7.3E2 265.0575 1.2E2 280.0758 5.0E2 281.0742 4.3E2 282.0914 4.3E2 288.9188 1.1E2 295.0989 3.3E2 297.1170 2.4E2 306.0443 1.9E2 320.0469 1.1E2 323.0877 6.3E2 324.0863 1.2E2 326.0816 3.8E2 339.0875 3.6E2 339.1480 1.4E2 341.1047 6.5E2 349.0702 5.3E2 350.0681 1.4E2 366.0649 1.1E2 367.0810 3.4E2 368.0771 1.7E2 393.1338 1.8E2 395.1073 1.1E2 409.0886 1.2E2 426.8249 1.0E2 467.1325 1.9E2 468.1356 1.1E2 689.2412 1.1E2 END IONS BEGIN IONS FEATURE_ID=376 PEPMASS=769.1729 SCANS=376 RTINSECONDS=1146.568 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 75.0096 1.0E2 95.0138 1.3E2 101.0232 1.4E2 123.0452 1.2E2 135.0383 1.4E2 161.0151 3.5E2 165.0128 1.8E2 173.0589 1.8E2 179.0415 3.0E2 200.0058 1.5E2 203.0557 1.1E2 205.0544 1.0E2 229.0288 1.1E2 241.0464 1.3E2 243.0270 7.1E2 244.0292 2.3E2 280.0706 2.2E2 281.0867 3.0E2 282.0878 2.0E2 286.0870 1.2E2 294.0906 1.6E2 295.0429 1.2E2 295.0922 3.7E2 297.1105 1.4E2 323.0897 6.4E2 325.0667 1.1E2 327.0153 1.3E2 339.0779 6.3E2 339.1339 1.0E2 341.0993 1.1E3 349.0704 3.3E2 351.0481 1.6E2 366.0663 1.3E2 367.0857 7.8E2 368.0809 3.2E2 409.3710 1.1E2 411.9879 3.8E2 413.9994 2.4E2 423.1056 1.4E2 467.1308 3.6E2 469.1187 1.3E2 483.1163 1.3E2 491.1037 1.6E2 511.1323 1.4E2 512.1309 2.0E2 616.1765 1.1E2 647.1854 2.2E2 689.2065 1.3E2 690.2035 1.8E2 733.1817 4.4E2 734.1933 4.5E2 END IONS BEGIN IONS FEATURE_ID=377 PEPMASS=431.1913 SCANS=377 RTINSECONDS=1158.138 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 89.0259 3.8E2 99.0439 2.9E2 100.0485 2.6E2 101.0233 1.6E2 161.0214 1.1E2 173.1301 1.0E2 196.9726 1.3E2 207.1346 4.0E2 210.0569 1.0E2 225.9567 1.1E2 269.0530 1.0E2 END IONS BEGIN IONS FEATURE_ID=378 PEPMASS=541.1339 SCANS=378 RTINSECONDS=1165.231 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9931 3.0E2 93.0286 1.9E2 108.0155 1.3E2 109.0291 3.6E2 123.0469 1.2E2 135.0453 1.2E3 136.0461 1.3E2 137.0296 2.9E2 145.0326 1.9E2 174.0306 2.0E2 177.0514 1.1E2 179.0297 4.0E2 193.0474 2.0E2 197.0390 2.6E2 205.0512 1.8E2 223.0725 3.1E2 226.0594 2.1E2 240.0729 1.7E2 258.0784 2.8E2 267.0590 4.1E2 268.0580 1.8E2 298.0580 1.8E2 320.0966 1.3E2 END IONS BEGIN IONS FEATURE_ID=379 PEPMASS=527.1188 SCANS=379 RTINSECONDS=1170.218 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 72.9942 9.7E2 96.9580 1.1E2 108.0239 1.8E2 123.0434 3.6E2 124.0540 1.1E2 131.0472 1.7E2 135.0444 3.8E3 135.1507 1.5E2 136.0460 7.2E2 153.0593 1.4E2 161.0644 1.7E2 175.0460 1.3E2 179.0339 2.0E3 185.0622 2.6E2 187.0710 4.6E2 195.0801 1.1E2 197.0423 5.1E2 197.0544 1.2E2 198.0745 1.2E2 211.0653 1.6E2 212.0423 1.2E2 213.0848 1.9E2 213.0893 1.7E2 215.1040 6.1E2 216.1180 1.3E2 223.0819 1.5E2 224.0740 1.7E2 227.0338 1.1E2 239.0722 5.6E2 241.0838 1.9E3 242.0887 1.0E3 243.1001 1.2E2 252.1635 1.0E2 267.0663 1.8E2 285.0725 3.0E2 302.0740 2.0E2 END IONS BEGIN IONS FEATURE_ID=380 PEPMASS=953.2694 SCANS=380 RTINSECONDS=1215.529 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 101.0213 1.6E2 102.9522 2.0E2 119.0515 1.4E2 145.0278 9.2E2 161.0419 3.5E2 163.0359 6.8E2 163.0740 1.3E2 205.0448 1.3E2 221.0642 2.1E2 225.0433 1.7E2 243.0278 5.3E2 251.0643 1.8E2 265.0607 2.4E2 276.0349 1.4E2 285.0192 1.3E2 291.0262 1.3E2 293.0914 2.5E2 294.0766 1.2E2 297.0757 2.1E2 309.0686 2.6E2 311.0854 2.8E2 319.0679 6.3E2 323.0517 1.8E2 336.0496 1.1E2 337.0755 4.0E2 338.0812 2.4E2 339.0707 1.5E2 359.0684 1.0E2 407.0989 1.1E2 409.0962 1.3E2 452.1316 1.8E2 463.0556 2.3E2 469.1391 1.2E3 469.3263 1.1E2 470.1271 2.3E2 482.1233 1.5E2 567.1085 1.0E2 585.1483 1.3E2 603.1557 1.5E2 661.1828 2.0E2 720.3191 1.2E2 763.2218 9.2E2 764.2232 9.2E2 764.2914 4.7E2 765.2486 3.4E2 807.2137 1.3E3 808.2059 1.2E3 809.2348 1.4E2 953.2634 1.5E2 954.2690 3.7E2 END IONS BEGIN IONS FEATURE_ID=381 PEPMASS=954.2723 SCANS=381 RTINSECONDS=1215.529 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 145.0250 1.4E2 163.0485 1.4E2 482.1096 1.4E2 701.2119 1.0E2 752.1057 1.5E2 764.2379 1.8E2 765.2048 1.5E2 807.2079 1.8E2 808.2158 1.2E3 808.3721 2.1E2 809.2255 4.0E2 809.9275 1.3E2 954.2700 3.6E3 954.4856 2.2E2 955.2719 2.0E3 955.4235 2.4E2 955.5593 1.4E2 956.2764 4.3E2 956.6273 1.1E2 957.2438 1.1E2 END IONS BEGIN IONS FEATURE_ID=383 PEPMASS=983.2816 SCANS=383 RTINSECONDS=1224.598 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 3 (0 removed due to low quality, 2 removed due to low cosine). 81.0325 1.5E2 101.0237 1.1E2 113.0231 2.1E2 117.0182 1.2E2 119.0474 3.6E2 145.0273 1.3E3 163.0384 1.2E3 229.0100 2.1E2 235.0660 1.1E2 243.0287 3.2E2 265.0709 1.7E2 281.0819 2.0E2 307.0753 3.1E2 307.1480 1.9E2 323.0957 2.0E2 323.9695 1.7E2 326.0767 1.2E2 339.1010 2.5E2 340.0892 1.2E2 341.0971 1.2E2 349.0651 3.8E2 363.0825 1.2E2 367.0817 1.9E3 367.2077 1.2E2 367.2567 1.0E2 368.0833 2.1E2 437.1155 1.5E2 467.1324 1.9E2 469.1375 1.7E3 470.1377 4.5E2 487.1265 1.8E2 629.1788 2.9E2 793.2255 1.8E3 793.3268 2.8E2 793.4137 1.5E2 793.5011 1.1E2 794.2481 7.0E2 794.3583 1.1E2 795.2374 3.0E2 795.3239 1.2E2 809.2353 2.3E2 810.2154 1.8E2 837.2192 1.7E3 838.2093 1.2E3 838.4598 1.5E2 839.2218 3.7E2 840.2712 1.4E2 983.2671 8.7E2 984.2743 3.4E2 985.2963 1.3E2 END IONS BEGIN IONS FEATURE_ID=384 PEPMASS=984.2844 SCANS=384 RTINSECONDS=1224.598 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 89.0257 1.6E2 118.0361 2.6E2 145.0326 6.8E2 146.0318 2.7E2 163.0440 4.0E2 205.0483 1.4E2 235.0607 1.4E2 243.0423 1.7E2 244.0374 1.7E2 270.0887 2.1E2 308.1069 1.1E2 339.1074 1.0E2 341.0249 1.7E2 349.0627 2.0E2 352.0643 1.2E2 361.0873 1.1E2 365.1123 1.1E2 367.0774 6.3E2 368.0826 4.9E2 377.0970 1.0E2 397.0920 1.1E2 405.1664 1.0E2 410.0896 1.0E2 469.1362 9.7E2 470.1388 5.8E2 511.1333 1.0E2 523.9835 1.1E2 629.1906 2.1E2 692.1865 1.2E2 714.2045 1.4E2 778.1920 1.0E2 793.2337 3.4E2 794.2309 1.1E3 795.2029 1.3E2 795.2842 1.8E2 812.2519 1.1E2 817.0891 1.9E2 837.2365 1.8E2 838.2326 1.2E3 839.2310 4.5E2 839.4579 1.1E2 899.3823 1.2E2 984.2761 9.1E2 984.4345 1.0E2 985.1829 1.6E2 985.2774 1.5E2 END IONS BEGIN IONS FEATURE_ID=385 PEPMASS=533.0938 SCANS=385 RTINSECONDS=1233.81 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 5 (0 removed due to low quality, 2 removed due to low cosine). 78.9580 1.4E2 101.0557 1.4E2 107.0128 1.1E2 109.0254 3.1E2 121.0306 2.0E2 135.0392 2.9E2 135.0446 1.8E2 152.0133 2.3E2 163.0047 2.6E2 163.0719 1.8E2 173.0554 2.5E2 179.0306 2.5E2 179.0404 1.7E2 189.0477 1.6E2 198.0518 1.4E2 199.0556 2.2E2 211.0284 1.7E2 227.0347 1.8E3 228.0438 1.5E2 229.0439 2.4E2 229.0488 1.3E3 230.0504 1.1E2 239.0357 3.5E2 248.0427 1.0E2 253.0525 1.1E2 255.0286 4.1E3 255.1307 1.1E2 255.1696 1.5E2 256.0354 6.8E2 257.0410 1.1E3 258.2425 1.0E2 262.0489 1.5E2 265.0521 1.8E2 265.0628 1.1E2 266.0786 1.1E2 267.0854 1.2E2 269.0390 1.5E2 269.0852 1.5E2 280.0354 1.3E2 284.0325 1.2E4 284.1397 1.9E2 284.1849 1.5E2 284.2588 1.2E2 285.0380 9.4E3 285.1727 1.4E2 285.1954 1.4E2 285.2641 1.1E2 286.0434 1.4E3 286.1208 1.3E2 286.7243 1.0E2 287.0237 1.0E2 287.0382 4.8E2 289.1946 1.1E2 299.0928 2.2E2 307.0474 2.2E2 307.0672 1.7E2 308.0514 2.3E2 309.0702 1.2E2 310.0721 1.1E2 337.0924 1.6E2 354.0265 1.1E2 364.4174 1.6E2 786.8576 1.3E2 END IONS BEGIN IONS FEATURE_ID=388 PEPMASS=511.1201 SCANS=388 RTINSECONDS=1243.024 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 10 (0 removed due to low quality, 9 removed due to low cosine). 72.9905 3.4E2 107.0500 1.1E2 124.0479 1.4E2 135.0438 1.0E3 138.8292 1.3E2 153.0171 1.8E2 184.0504 2.6E2 197.0435 4.0E2 200.0465 2.5E2 225.0914 2.2E2 240.0652 1.0E2 241.0812 7.9E2 242.0846 4.2E2 251.0708 3.9E2 252.0702 1.1E2 255.0279 1.0E2 269.0784 7.3E2 270.0786 1.3E2 284.0255 3.2E2 286.0323 2.8E2 287.0912 9.4E2 288.0944 1.3E2 END IONS BEGIN IONS FEATURE_ID=391 PEPMASS=493.1143 SCANS=391 RTINSECONDS=1250.204 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9915 1.2E2 81.0369 1.4E2 109.0293 2.2E3 109.1050 1.1E2 110.0379 3.4E2 121.0293 3.7E2 135.0466 3.9E2 150.0184 2.5E2 157.0246 2.1E2 158.0385 2.2E2 159.0447 3.5E2 173.0254 1.8E2 179.0364 3.0E2 185.0217 1.4E3 185.1088 1.4E2 186.0303 8.5E2 186.0847 1.4E2 197.0531 1.7E2 203.0442 2.7E2 225.0551 1.3E2 226.0644 1.1E2 235.0430 1.4E2 256.0360 1.4E2 270.0873 1.8E2 277.0517 1.6E2 278.0602 1.1E2 293.0348 1.7E2 295.0603 3.0E2 END IONS BEGIN IONS FEATURE_ID=396 PEPMASS=533.0888 SCANS=396 RTINSECONDS=1256.825 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 109.0258 1.4E2 133.0223 1.0E2 164.0737 1.0E2 185.0218 1.3E2 255.0248 2.6E2 257.0354 1.5E2 284.0258 1.3E3 284.4172 1.1E2 285.0361 3.6E3 286.0348 8.7E2 286.1385 2.1E2 286.5100 1.2E2 287.0398 1.8E2 293.0389 4.8E2 293.1001 1.3E2 294.0431 1.9E2 489.0937 3.3E3 489.9904 1.4E2 490.0988 9.6E2 491.0989 4.0E2 492.9822 1.3E2 END IONS BEGIN IONS FEATURE_ID=397 PEPMASS=533.0903 SCANS=397 RTINSECONDS=1261.128 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 109.0243 1.5E2 110.0412 1.2E2 141.0696 1.2E2 150.9929 1.5E2 163.0008 1.0E2 171.0466 1.9E2 173.0583 1.6E2 179.0325 1.4E2 185.0236 3.2E2 185.0651 1.8E2 189.0537 1.3E2 227.0292 1.2E2 229.0540 4.4E2 241.0526 2.5E2 255.0276 2.2E3 255.1562 1.1E2 255.8337 1.1E2 256.0426 5.1E2 257.0538 3.3E2 265.0519 1.2E2 268.0304 1.2E2 283.6742 1.2E2 284.0334 4.1E3 284.5241 1.1E2 285.0421 3.0E3 286.0469 4.7E2 287.0490 1.4E2 293.0466 1.4E2 299.1570 1.2E2 362.2122 1.1E2 END IONS BEGIN IONS FEATURE_ID=398 PEPMASS=509.1057 SCANS=398 RTINSECONDS=1268.043 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9941 1.5E3 73.0339 1.8E2 73.0760 1.0E2 75.0110 1.1E2 77.0390 1.0E2 93.0321 1.9E2 107.0362 2.4E2 116.2083 2.7E2 123.0454 7.3E2 134.0322 2.4E2 135.0452 7.1E3 136.0432 1.9E2 151.0042 3.5E2 153.0568 1.0E2 179.0345 1.2E3 185.0613 4.0E2 185.0991 3.1E2 197.0427 4.6E2 197.2414 1.0E2 198.0639 4.9E2 201.0793 3.4E2 210.0660 2.5E2 211.0764 7.0E2 213.0471 2.3E2 213.0899 2.6E2 215.0655 1.0E2 221.0550 1.0E2 223.0711 1.8E2 224.0806 1.3E2 225.0871 3.8E2 225.1331 1.3E2 227.0573 2.4E2 235.6639 1.0E2 238.0657 3.3E2 239.0720 1.0E3 240.0734 1.0E3 241.0884 1.3E3 242.0905 4.4E2 251.0730 2.0E3 252.0707 9.0E2 252.1211 1.2E2 255.0253 3.9E2 267.0620 6.1E2 269.0828 1.8E3 269.1824 1.7E2 270.0882 3.9E2 284.0331 1.2E3 285.0434 8.3E2 285.1152 1.3E2 285.7674 1.1E2 286.0425 1.6E2 287.0926 2.8E3 287.2404 1.1E2 287.5920 1.1E2 288.0920 4.4E2 288.1463 1.5E2 307.0201 2.5E2 313.0763 1.4E2 332.0802 1.0E2 429.0885 1.2E2 END IONS BEGIN IONS FEATURE_ID=400 PEPMASS=493.1120 SCANS=400 RTINSECONDS=1270.231 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9942 1.9E2 94.0377 1.8E2 109.0276 1.7E3 109.0810 1.6E2 109.1270 1.0E2 110.0295 1.0E2 123.0472 2.0E2 135.0398 2.5E2 144.0482 1.9E2 159.0453 2.3E2 160.0436 2.7E2 161.0240 1.0E2 173.0227 4.4E2 185.0242 1.7E3 185.1335 1.2E2 186.0258 1.3E3 187.0295 1.4E2 188.0275 1.7E2 197.0324 1.5E2 253.0475 1.1E2 254.0440 1.8E2 265.0424 1.0E2 267.0569 1.7E2 277.0489 1.6E2 277.9684 1.4E2 295.0506 4.6E2 295.0892 1.5E2 END IONS BEGIN IONS FEATURE_ID=402 PEPMASS=511.1197 SCANS=402 RTINSECONDS=1270.231 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9925 4.4E2 97.0386 1.4E2 123.0438 3.7E2 135.0444 1.5E3 136.0464 2.6E2 179.0289 3.5E2 185.0555 1.0E2 186.0620 2.1E2 197.0474 1.2E2 214.0924 1.8E2 223.0770 1.8E2 229.0592 1.1E2 239.0700 2.7E2 240.0683 1.1E2 241.0955 1.5E2 251.0682 1.1E3 269.0818 4.5E2 270.0819 2.2E2 285.0375 2.6E2 286.0629 1.3E2 287.0962 3.3E2 299.0453 1.4E2 307.0183 1.1E2 END IONS BEGIN IONS FEATURE_ID=407 PEPMASS=493.1117 SCANS=407 RTINSECONDS=1303.788 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 65.0452 1.6E2 72.9935 7.4E2 109.0281 2.5E3 109.1224 1.5E2 121.0302 1.6E2 123.0434 2.9E2 135.0396 7.6E2 151.0427 1.3E2 158.0325 2.3E2 159.0407 5.6E2 173.0232 1.5E2 179.0374 2.8E2 180.0366 1.4E2 185.0189 2.3E3 186.0303 8.3E2 186.8616 1.1E2 197.0392 1.2E2 249.0516 2.0E2 251.0654 4.1E2 254.0549 1.8E2 255.0815 1.4E2 267.0570 1.1E2 277.0454 2.7E2 294.0437 1.5E2 295.0564 6.3E2 END IONS BEGIN IONS FEATURE_ID=408 PEPMASS=535.0864 SCANS=408 RTINSECONDS=1303.788 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9995 1.4E2 105.0329 1.4E2 109.0285 1.0E3 110.0302 3.9E2 123.0467 2.9E2 135.0044 1.0E2 135.0455 6.7E2 151.0368 1.6E2 157.0262 1.4E2 157.0871 1.8E2 159.0344 1.6E2 173.0226 2.8E2 175.0307 1.1E2 179.0273 1.3E2 181.0625 1.5E2 183.0233 1.0E2 185.0224 4.0E2 186.0278 1.2E2 194.0682 1.8E2 210.0564 1.6E2 219.0350 2.1E2 220.0487 2.6E2 232.9999 1.0E2 237.0527 1.9E2 247.0325 1.7E2 248.0431 2.6E2 249.0529 2.4E2 252.0344 1.4E2 253.0496 1.1E2 261.0588 1.3E2 264.0358 1.6E2 265.0502 6.1E2 266.0587 2.3E2 267.0642 7.4E2 267.5673 1.1E2 268.0756 2.6E2 269.0829 2.3E2 276.0364 3.4E2 279.0688 1.9E2 285.0376 1.1E2 293.0392 1.2E3 294.0465 4.0E2 295.0605 4.9E2 306.1050 1.3E2 307.1544 1.2E2 346.5056 1.1E2 575.4331 1.4E2 END IONS BEGIN IONS FEATURE_ID=409 PEPMASS=559.0840 SCANS=409 RTINSECONDS=1303.788 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 3 (0 removed due to low quality, 0 removed due to low cosine). 71.0097 2.6E2 101.0232 1.8E2 108.0187 1.6E2 109.0278 3.5E3 109.1105 1.2E2 110.0297 1.4E2 113.0288 1.1E2 123.0452 1.5E2 128.0009 1.2E2 129.0435 1.1E2 135.0470 3.6E2 145.0244 1.6E2 146.0365 3.3E2 147.0413 1.2E3 148.0526 1.4E2 159.0397 1.0E3 159.0452 9.6E2 159.0941 1.2E2 160.0475 3.8E2 173.0199 2.9E2 173.0314 1.1E2 174.0278 1.7E2 179.0253 1.9E2 185.0249 6.3E2 186.0343 3.5E2 197.0379 2.3E2 200.0895 1.0E2 219.0228 3.7E2 220.0187 1.9E2 225.0134 2.9E2 240.1028 2.0E2 261.0633 1.1E2 267.0528 2.8E2 268.0714 5.0E2 269.0761 1.1E2 283.0498 1.3E2 291.0628 7.0E3 291.1711 1.3E2 291.2232 1.7E2 292.0597 1.2E3 292.0720 8.1E2 292.1149 1.1E2 292.1331 1.2E2 293.0557 1.4E2 293.0617 1.1E2 295.0552 3.4E2 295.2025 1.1E2 313.0439 1.7E2 325.1987 1.6E2 335.0496 9.6E2 340.0081 1.3E2 379.0285 1.9E2 395.5578 1.8E2 462.6968 1.1E2 END IONS BEGIN IONS FEATURE_ID=410 PEPMASS=535.2674 SCANS=410 RTINSECONDS=1324.066 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 72.9913 3.8E2 91.0237 2.3E2 109.0308 2.3E2 123.0393 1.1E2 135.0498 3.4E2 147.0420 1.1E2 149.0535 4.6E2 157.0302 1.1E2 173.2877 1.1E2 179.0380 1.1E2 185.0169 4.6E2 253.0378 1.7E2 267.0630 1.5E2 300.0078 1.7E2 END IONS BEGIN IONS FEATURE_ID=411 PEPMASS=489.1044 SCANS=411 RTINSECONDS=1336.384 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 109.0316 1.0E2 135.0382 1.9E2 151.0017 1.7E2 157.0283 1.7E2 167.1788 1.1E2 185.0165 1.3E2 187.0357 1.3E2 211.0487 3.1E2 220.0493 2.0E2 224.0428 1.7E2 227.0305 2.3E3 228.0382 3.5E2 229.0494 3.3E2 239.0375 2.3E2 255.0297 3.5E3 256.0293 9.4E2 257.0404 5.4E2 284.0344 2.6E3 285.0367 9.9E2 285.1209 1.1E2 286.0415 4.5E2 END IONS BEGIN IONS FEATURE_ID=412 PEPMASS=573.1246 SCANS=412 RTINSECONDS=1344.135 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 8 (0 removed due to low quality, 7 removed due to low cosine). 93.0715 1.5E2 118.0361 1.9E2 135.0386 1.7E2 191.0870 1.4E2 197.0512 1.7E2 219.0566 1.1E2 227.0308 5.3E2 255.0251 1.0E3 256.0243 2.4E2 257.0390 1.1E2 281.5638 1.0E2 284.0254 9.7E2 285.0347 1.4E3 286.0374 1.8E2 287.0378 2.0E2 322.9945 1.2E2 323.1844 1.0E2 394.0132 1.3E2 445.0350 1.1E2 573.1069 1.1E2 END IONS BEGIN IONS FEATURE_ID=413 PEPMASS=557.0929 SCANS=413 RTINSECONDS=1359.58 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 150.9996 1.1E2 161.0263 1.1E2 255.0367 1.3E2 255.1582 1.1E2 284.0309 4.7E2 284.0724 1.5E2 285.0386 2.7E2 291.0629 4.0E2 335.0527 2.5E2 335.1174 1.1E2 339.0451 2.0E2 354.0141 1.2E2 430.0448 1.1E2 447.0838 1.3E2 466.9801 1.1E2 470.0614 1.5E2 489.1069 1.8E3 489.3053 1.5E2 489.4033 1.1E2 490.1063 7.2E2 515.0912 2.4E2 519.3312 1.9E2 521.3554 2.6E2 522.3372 1.3E2 557.1326 2.1E2 557.3064 5.7E2 558.2891 1.3E2 558.3773 1.4E2 559.3177 6.9E2 560.8889 1.1E2 561.0610 2.0E2 924.2127 1.3E2 END IONS BEGIN IONS FEATURE_ID=415 PEPMASS=547.0631 SCANS=415 RTINSECONDS=1361.875 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 60.0186 1.1E2 109.0264 2.7E2 146.0561 1.4E2 208.0325 1.2E2 226.0604 1.5E2 227.0326 4.0E2 228.0460 1.1E2 236.1245 1.3E2 241.0409 1.1E2 245.0732 1.4E2 245.1849 1.3E2 247.0332 1.5E2 255.0301 8.4E2 256.0348 2.9E2 265.6440 1.1E2 278.1008 1.8E2 283.9530 1.1E2 284.0327 2.6E3 284.1407 1.0E2 285.0361 1.5E3 286.0370 1.5E2 306.1030 2.0E2 343.0013 2.0E2 344.0524 1.1E2 412.0521 1.0E2 489.1090 2.9E2 490.1069 1.1E2 END IONS BEGIN IONS FEATURE_ID=416 PEPMASS=489.1037 SCANS=416 RTINSECONDS=1364.409 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 65.0028 2.1E2 83.0153 1.6E2 211.0399 2.2E2 227.0345 8.5E2 228.0409 1.8E2 229.0414 2.3E2 255.0285 4.0E3 256.0284 1.2E3 257.0429 3.8E2 259.0449 1.1E2 260.0638 2.4E2 260.1161 1.1E2 283.1209 1.1E2 284.0326 3.0E3 284.9250 1.5E2 285.0390 1.0E3 285.7332 1.2E2 END IONS BEGIN IONS FEATURE_ID=417 PEPMASS=573.1255 SCANS=417 RTINSECONDS=1377.587 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 69.0289 1.2E2 99.0118 1.0E2 112.9799 2.0E2 125.0288 1.8E2 143.0303 1.4E2 181.1253 1.1E2 185.0291 1.9E2 227.0289 1.9E2 228.0338 1.8E2 229.0478 3.5E2 255.0239 1.0E3 255.1303 1.1E2 256.0376 1.7E2 284.0285 1.9E3 284.7389 1.5E2 285.0373 1.1E3 285.0861 2.0E2 286.0366 5.2E2 323.0572 1.7E2 327.0393 1.2E2 430.0689 1.2E2 448.1005 1.1E2 END IONS BEGIN IONS FEATURE_ID=418 PEPMASS=343.0823 SCANS=418 RTINSECONDS=1438.723 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 10 (0 removed due to low quality, 9 removed due to low cosine). 72.9934 8.0E2 79.0521 1.1E2 107.0432 1.6E2 117.0357 6.4E2 119.0484 2.8E2 123.0424 4.2E2 133.0301 9.9E2 134.0311 3.4E2 135.0428 1.1E3 136.0510 1.3E2 145.0274 4.6E2 161.0213 7.4E2 163.0426 5.0E2 164.0417 2.2E2 181.0431 1.5E2 210.0638 1.6E2 END IONS BEGIN IONS FEATURE_ID=419 PEPMASS=343.0823 SCANS=419 RTINSECONDS=1476.814 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 72.9924 1.1E3 73.0197 1.2E2 79.0530 2.5E2 89.0404 3.0E2 117.0323 7.1E2 119.0501 1.3E3 119.0879 1.2E2 123.0438 5.4E2 130.0848 2.6E2 130.6342 1.0E2 133.0273 4.4E3 133.0863 1.2E2 133.2581 1.0E2 134.0340 5.8E2 135.0422 3.2E3 135.0745 3.6E2 135.5080 1.1E2 136.0470 2.7E2 136.0521 1.1E2 145.0304 6.1E2 146.0247 1.0E2 151.0405 1.3E2 157.2026 1.2E2 161.0259 1.7E3 163.0370 9.4E2 163.1121 1.1E2 181.0401 2.5E2 END IONS BEGIN IONS FEATURE_ID=420 PEPMASS=547.1107 SCANS=420 RTINSECONDS=1487.308 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 92.9259 2.4E2 121.0329 1.8E2 135.0440 3.3E2 163.0413 2.4E2 187.0726 2.6E2 200.0057 1.3E2 208.0481 1.8E2 227.0301 5.3E2 228.0394 2.0E2 254.0101 1.1E2 255.0229 1.1E3 256.0351 3.0E2 257.0424 6.9E2 271.4682 1.1E2 284.0306 2.1E3 285.0360 1.5E3 286.0464 5.8E2 309.0432 3.9E2 309.1202 1.3E2 313.0600 1.0E2 333.0078 1.3E2 401.0626 1.1E2 503.0186 1.3E2 END IONS BEGIN IONS FEATURE_ID=421 PEPMASS=373.0934 SCANS=421 RTINSECONDS=1492.293 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 72.9962 4.5E2 109.0289 1.0E2 135.0450 1.7E3 135.0771 4.4E2 136.0553 1.1E2 149.0162 1.7E2 151.0319 1.2E2 160.0122 5.1E2 160.0556 1.1E2 161.0224 2.4E2 175.0377 1.5E3 175.0925 1.5E2 179.0307 4.3E2 193.0442 1.4E2 197.0435 9.2E2 198.0496 2.0E2 198.5850 1.5E2 804.0847 1.4E2 END IONS BEGIN IONS FEATURE_ID=422 PEPMASS=489.1046 SCANS=422 RTINSECONDS=1494.735 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 83.0116 1.6E2 199.0389 1.2E2 203.9651 1.1E2 227.0332 8.9E2 228.0438 1.6E2 229.0473 2.3E2 237.7498 1.0E2 255.0313 1.1E3 256.0303 4.6E2 256.0892 1.1E2 257.0442 2.5E2 267.0549 1.7E2 284.0289 1.2E3 285.0348 1.1E3 285.1317 1.1E2 285.8728 1.1E2 286.0448 4.4E2 288.4293 1.0E2 END IONS BEGIN IONS FEATURE_ID=423 PEPMASS=609.1264 SCANS=423 RTINSECONDS=1530.421 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 97.0329 2.1E2 135.0598 1.0E2 151.0018 1.1E2 161.0197 4.8E2 179.0272 4.0E2 237.1033 1.2E2 239.0196 1.6E2 255.0272 2.1E2 257.0435 3.8E2 284.0317 7.6E2 284.0895 1.2E2 285.0452 1.6E3 285.2024 1.1E2 285.8543 1.4E2 286.0464 1.2E2 287.0485 2.1E2 300.0478 1.3E2 301.0341 1.0E2 376.9956 1.2E2 381.1422 1.1E2 449.0767 1.2E2 END IONS BEGIN IONS FEATURE_ID=424 PEPMASS=373.0928 SCANS=424 RTINSECONDS=1537.894 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9934 5.8E2 73.9963 1.8E2 85.0281 1.5E2 110.0274 1.4E2 123.0405 2.9E2 132.0203 2.5E2 134.0339 4.7E2 135.0432 2.5E3 135.1046 1.5E2 136.0434 4.4E2 137.0427 1.7E2 151.3534 1.1E2 160.0161 9.5E2 160.0861 1.0E2 169.0653 1.5E2 175.0351 1.0E2 179.0327 1.6E2 189.6388 1.2E2 193.0367 2.0E2 END IONS BEGIN IONS FEATURE_ID=425 PEPMASS=409.0701 SCANS=425 RTINSECONDS=1540.712 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9942 6.5E2 73.0441 1.2E2 73.9920 2.8E2 109.0259 2.8E2 123.0419 2.0E2 132.0209 1.9E2 134.0370 3.9E2 135.0451 3.2E3 135.1257 1.8E2 135.1541 1.3E2 136.0512 3.5E2 137.0474 1.7E2 152.0508 1.3E2 159.0479 1.2E2 160.0143 1.4E3 161.0227 4.8E2 161.0531 1.7E2 179.0368 7.2E2 179.0801 1.3E2 180.0390 3.4E2 197.0468 1.5E2 272.7994 1.5E2 END IONS BEGIN IONS FEATURE_ID=427 PEPMASS=739.1274 SCANS=427 RTINSECONDS=1606.955 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 3 (0 removed due to low quality, 2 removed due to low cosine). 147.0395 1.5E2 219.0172 1.6E2 291.0598 3.2E2 295.0540 2.1E2 321.0361 2.2E2 335.0555 4.5E2 336.0550 1.2E2 337.0524 2.1E2 339.0593 1.4E2 379.0451 1.4E2 417.0940 1.2E2 514.0592 1.7E2 515.0981 1.1E3 515.2120 1.0E2 516.1005 4.7E2 517.0844 2.6E2 541.0652 2.9E2 559.0878 1.5E3 560.0909 3.9E2 561.0941 1.9E2 600.9767 1.5E2 617.1664 1.5E2 695.1369 3.1E2 696.1666 1.2E2 739.1258 1.0E3 739.4099 1.9E2 740.1278 3.2E2 741.1239 3.5E2 742.0964 1.1E2 END IONS BEGIN IONS FEATURE_ID=429 PEPMASS=715.1295 SCANS=429 RTINSECONDS=1656.906 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9935 1.1E2 107.0198 1.5E2 109.0290 1.8E3 109.0757 1.5E2 121.0288 1.1E2 123.0395 4.1E2 124.9326 2.1E2 135.0420 8.7E2 135.1219 1.1E2 149.0214 2.0E2 157.0278 1.3E2 159.0471 2.2E2 177.0534 1.7E2 179.0301 4.6E2 184.0171 1.5E2 184.9755 1.2E2 185.0234 3.5E3 186.0268 1.2E3 186.0829 1.4E2 193.0453 1.5E2 197.0404 5.1E2 197.0791 1.6E2 198.0496 3.9E2 203.0321 2.6E2 219.0266 1.2E2 220.0512 3.2E2 227.9929 1.0E2 229.0123 4.7E2 229.0653 1.1E2 232.0449 1.1E2 238.0248 2.4E2 238.0635 1.4E2 239.0704 1.6E2 247.0647 1.1E2 248.0354 1.4E2 249.0565 5.4E2 251.0292 4.1E2 252.0363 1.7E2 253.0527 1.5E2 253.1516 1.3E2 265.0516 2.2E2 266.0607 2.4E2 266.0952 1.1E2 267.0605 4.4E2 267.1094 1.7E2 277.0490 2.0E3 277.1407 2.0E2 278.0283 4.2E2 279.0261 2.0E3 279.1044 1.5E2 280.0370 7.7E2 280.1355 1.3E2 291.0384 1.4E2 293.0443 2.1E3 293.1395 1.2E2 294.0500 3.4E2 295.0590 5.3E3 295.5614 1.1E2 295.6498 1.3E2 296.0630 8.6E2 303.0236 3.2E2 307.0566 1.5E2 311.0521 1.6E2 313.0721 4.2E2 317.9667 1.0E2 319.0267 4.8E2 320.0276 3.2E2 320.2363 1.1E2 321.0381 2.7E4 321.8528 1.5E2 322.0431 3.7E3 322.1998 3.1E2 322.3858 1.1E2 322.5575 1.4E2 322.8143 1.5E2 323.0397 4.0E2 323.4996 1.1E2 339.0489 9.3E3 339.8833 1.0E2 340.0562 9.4E2 340.1198 1.3E2 340.2367 1.3E2 340.4554 1.7E2 341.0757 1.2E2 364.0817 2.0E2 434.0183 1.5E2 519.0810 3.7E2 593.1823 1.3E2 665.2012 1.4E2 END IONS BEGIN IONS FEATURE_ID=430 PEPMASS=739.1259 SCANS=430 RTINSECONDS=1656.906 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 7 (0 removed due to low quality, 5 removed due to low cosine). 81.0294 1.3E2 97.0043 2.7E2 109.0273 1.1E2 109.0318 3.1E2 123.0422 1.9E2 147.0454 1.1E2 157.0261 1.2E2 159.0384 2.3E2 180.0307 1.3E2 185.0216 7.3E2 186.0246 3.2E2 194.6639 1.8E2 210.0220 1.5E2 219.0252 2.4E2 220.0349 1.6E2 225.0151 1.5E2 232.0274 2.2E2 267.0614 2.0E2 268.0422 1.1E2 269.0765 1.2E2 269.0829 2.5E2 290.0466 1.0E2 291.0618 3.7E3 291.1826 1.5E2 292.0598 6.6E2 292.0665 8.3E2 293.0453 1.1E2 295.0644 6.2E2 295.1107 1.7E2 296.0513 1.5E2 296.0581 3.0E2 313.0622 2.5E2 313.0755 1.2E2 314.0740 3.0E2 317.0385 6.0E2 321.0357 4.4E2 335.0510 4.9E3 335.1728 1.5E2 335.2213 1.4E2 336.0501 3.6E2 336.0583 8.0E2 336.1278 1.2E2 337.0577 1.4E2 338.0675 1.8E2 343.0356 1.3E2 357.0397 1.5E2 361.0278 2.5E2 361.0401 2.3E2 362.0362 1.3E2 365.0553 2.1E2 379.0340 8.0E2 379.0432 2.6E2 379.0901 1.7E2 380.0377 2.0E2 403.0174 1.4E2 447.0781 1.2E2 472.1058 3.0E2 515.0911 1.3E3 516.0837 1.7E2 516.1042 2.0E2 559.0691 1.3E2 559.1086 2.1E2 640.0666 1.4E2 710.1929 2.1E2 END IONS BEGIN IONS FEATURE_ID=431 PEPMASS=671.1394 SCANS=431 RTINSECONDS=1659.48 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 109.0341 1.9E2 110.0339 1.1E2 112.0426 1.8E2 151.0439 1.3E2 161.0234 1.5E2 185.0190 5.1E2 185.9093 1.5E2 249.0538 1.8E2 275.0573 1.5E2 277.0439 4.5E2 278.0350 1.0E2 279.0212 1.6E2 293.0444 7.3E2 295.0568 4.8E2 296.0629 1.1E2 296.3080 1.1E2 321.0397 2.6E3 321.2031 1.5E2 321.4505 1.1E2 322.0501 3.9E2 322.1691 1.0E2 323.0402 1.7E2 339.0518 8.5E2 340.0485 2.6E2 354.0596 1.6E2 440.0080 1.1E2 END IONS BEGIN IONS FEATURE_ID=433 PEPMASS=740.1294 SCANS=433 RTINSECONDS=1659.48 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 109.0262 2.3E2 131.0488 2.1E2 135.0432 3.2E2 147.0448 2.1E2 159.0425 3.2E2 173.0116 1.2E2 186.0266 2.2E2 267.0616 2.3E2 291.0617 7.3E2 291.1184 1.4E2 292.0618 4.3E2 295.0570 5.9E2 295.1588 1.0E2 317.0248 1.3E2 321.0469 1.5E2 335.0588 6.6E2 336.0612 6.0E2 363.0297 1.7E2 379.0373 2.6E2 381.0530 1.4E2 471.0398 1.5E2 515.0919 1.4E2 516.1065 2.4E2 529.0610 1.1E2 561.0808 2.7E2 588.4526 1.3E2 END IONS BEGIN IONS FEATURE_ID=434 PEPMASS=717.1428 SCANS=434 RTINSECONDS=1664.712 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 109.0294 1.9E2 135.0391 1.5E2 135.0490 1.2E2 173.0214 1.7E2 179.0306 1.2E2 185.0210 7.5E2 186.0302 4.8E2 197.0418 1.0E2 237.0444 1.0E2 249.0558 1.3E2 250.0604 1.2E2 265.0513 1.1E2 267.0518 1.1E2 277.0484 5.6E2 278.0248 1.1E2 279.0276 3.9E2 293.0481 4.0E2 295.0480 2.2E2 295.0580 8.1E2 296.0561 2.8E2 309.0410 1.5E2 321.0405 7.6E3 321.7913 1.1E2 322.0428 1.1E3 323.0437 2.3E2 339.0480 1.7E3 339.1655 1.3E2 340.0594 2.1E2 397.1333 1.2E2 493.1044 3.2E2 519.0892 3.6E3 520.0985 1.2E3 520.6053 1.0E2 521.1097 2.7E2 537.1046 1.1E2 540.2882 1.1E2 717.9906 1.1E2 720.1800 1.8E2 774.1110 1.9E2 END IONS BEGIN IONS FEATURE_ID=435 PEPMASS=521.1287 SCANS=435 RTINSECONDS=1669.674 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 205.0486 1.6E2 286.0069 5.8E2 301.0322 1.3E2 311.0125 1.7E2 328.0089 1.2E2 329.0250 2.5E3 330.0273 1.2E2 331.0267 1.1E2 332.3674 1.1E2 342.0275 1.5E2 343.0338 3.6E2 344.0498 3.1E3 345.0515 6.3E2 346.0648 1.7E2 359.0688 1.7E2 360.0705 1.7E2 501.3064 1.1E2 948.2761 1.3E2 END IONS BEGIN IONS FEATURE_ID=436 PEPMASS=491.0973 SCANS=436 RTINSECONDS=1711.33 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 10 (0 removed due to low quality, 6 removed due to low cosine). 72.0143 1.0E2 72.9928 1.4E3 73.0241 1.2E2 84.7268 2.1E2 109.0274 4.7E2 110.0318 1.4E2 119.0283 1.2E2 123.0433 1.0E2 124.0187 1.1E2 134.9009 1.2E2 135.0441 5.8E3 135.0935 1.0E2 135.1036 2.3E2 135.1528 1.3E2 136.0468 3.5E2 136.0521 2.2E2 145.0269 1.8E2 145.0485 1.6E2 158.6570 1.6E2 159.0409 4.8E2 174.0219 2.6E2 179.0283 5.4E2 185.0240 6.5E2 193.0620 1.2E2 197.0401 1.2E2 197.0451 3.1E2 203.0277 1.2E2 211.0701 1.9E2 222.0688 2.0E2 229.1553 1.8E2 238.0511 1.2E2 239.0741 1.4E2 249.0624 1.0E2 255.0207 1.5E2 265.0496 1.9E2 265.0572 6.7E2 266.0580 2.4E2 267.0665 5.2E3 267.1478 1.8E2 267.1611 1.4E2 268.0730 8.2E2 269.0776 1.2E2 278.0443 1.2E2 293.0356 1.1E2 293.0421 1.8E2 295.0592 3.1E2 310.0359 1.4E2 311.0546 1.1E4 311.1306 2.1E2 311.2147 1.0E2 312.0550 1.4E3 312.0631 9.7E2 313.0518 2.5E2 313.0583 2.7E2 313.9812 2.6E2 331.0893 1.3E2 450.6473 1.8E2 491.0933 1.5E3 491.2983 1.1E2 492.1056 7.4E2 498.9307 1.1E2 793.0494 1.3E2 END IONS BEGIN IONS FEATURE_ID=437 PEPMASS=301.0346 SCANS=437 RTINSECONDS=1719.55 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 63.0249 2.4E2 64.9743 1.6E2 65.0033 3.8E2 65.9956 1.3E2 70.0000 1.2E2 83.0128 4.9E2 83.0361 1.3E2 86.9754 3.6E2 89.0252 1.3E2 93.0347 1.2E2 107.0120 2.0E2 109.0277 1.5E2 117.0310 1.5E2 121.0302 5.5E2 153.0110 1.1E2 174.0554 1.3E2 178.9935 1.2E2 END IONS BEGIN IONS FEATURE_ID=438 PEPMASS=515.1177 SCANS=438 RTINSECONDS=1731.963 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 71.0163 1.4E2 111.0791 2.4E2 135.0404 1.2E2 156.4487 1.2E2 177.0125 2.0E2 183.0432 2.3E2 227.0368 5.9E2 228.0354 2.1E2 230.5324 1.1E2 233.1217 1.2E2 244.0310 1.1E2 248.0415 1.0E2 248.1215 1.3E2 255.0294 1.1E3 255.0736 2.5E2 256.0259 4.9E2 257.0413 2.7E2 284.0273 1.6E3 284.1792 1.2E2 285.0353 5.8E2 286.0318 2.3E2 291.0609 1.4E2 END IONS BEGIN IONS FEATURE_ID=440 PEPMASS=995.2794 SCANS=440 RTINSECONDS=1744.848 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 119.0459 3.9E2 125.0292 1.1E2 134.0701 1.1E2 145.0284 1.4E3 145.1090 1.1E2 163.0407 2.3E2 164.0461 1.2E2 165.0424 1.1E2 229.0020 2.2E2 243.0254 4.0E2 244.0250 1.3E2 265.0688 4.2E2 304.0316 1.3E2 311.0818 1.3E2 317.1671 2.7E2 320.0571 1.4E2 335.0127 2.6E2 337.0632 9.5E2 338.0693 2.4E2 383.1042 1.1E2 469.1305 1.4E3 469.1984 1.7E2 470.1266 3.7E2 479.1859 1.5E2 481.1080 3.1E2 487.0572 1.2E2 503.0531 1.3E2 505.1361 1.1E2 569.1068 1.1E2 583.4352 1.0E2 584.1400 1.6E2 600.1906 1.3E2 617.1808 1.6E2 618.1494 1.3E2 644.1658 2.1E2 763.2229 1.1E3 763.3427 1.2E2 764.2290 3.8E2 765.2218 2.4E2 805.2368 1.1E2 807.2028 8.2E2 807.3238 1.5E2 808.2011 3.6E2 809.2116 1.2E2 836.2937 1.1E2 869.0514 1.0E2 902.2238 1.3E2 909.2674 1.4E2 995.2640 4.4E2 996.2839 2.8E2 997.2667 2.1E2 END IONS BEGIN IONS FEATURE_ID=441 PEPMASS=551.1195 SCANS=441 RTINSECONDS=1747.198 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 8 (0 removed due to low quality, 7 removed due to low cosine). 72.9945 4.2E2 109.0294 3.4E2 135.0442 6.9E2 137.0215 1.3E2 151.0370 2.0E2 153.0497 1.4E2 161.0205 1.3E2 179.0329 1.9E2 187.0401 1.1E2 197.0392 1.8E2 211.0747 1.1E2 231.0304 3.5E2 232.0263 2.1E2 241.0821 2.0E2 245.0580 1.2E2 249.0484 1.3E2 265.0449 1.4E2 268.0342 1.4E2 269.1545 1.4E2 275.0294 1.5E2 277.0406 2.2E2 283.0420 1.0E2 293.0477 3.3E2 295.0595 3.0E2 303.0337 1.2E2 305.0163 1.4E2 315.0468 2.2E2 321.0361 4.0E2 322.0361 3.8E2 323.0402 2.6E2 328.9930 1.7E2 337.0396 1.2E2 360.0412 1.0E2 405.2318 1.1E2 END IONS BEGIN IONS FEATURE_ID=442 PEPMASS=479.0974 SCANS=442 RTINSECONDS=1761.654 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9923 1.1E3 73.0195 1.8E2 84.5704 1.2E2 123.0464 4.3E2 123.0946 1.2E2 135.0430 3.4E3 135.1415 1.3E2 161.0174 1.5E2 169.0639 1.0E2 179.0345 1.1E3 183.0461 3.8E2 197.0498 3.3E2 198.0595 2.3E2 208.0508 1.0E2 209.0553 1.9E2 210.0665 1.9E2 211.0715 2.0E3 211.1611 1.2E2 212.0797 2.0E2 213.0841 1.8E2 237.0584 2.1E2 239.0733 2.5E2 241.0436 1.5E2 255.0639 4.1E2 257.0807 7.0E2 258.0813 2.7E2 266.0854 1.1E2 283.0549 6.8E2 284.0666 2.4E2 288.0972 1.8E2 301.0592 1.2E2 303.0848 1.6E2 396.0204 2.4E2 409.1584 1.3E2 END IONS BEGIN IONS FEATURE_ID=443 PEPMASS=259.1541 SCANS=443 RTINSECONDS=1764.003 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 153.8894 1.2E2 179.8721 1.4E2 197.1516 8.9E2 197.2273 1.0E2 199.1331 1.7E3 199.2213 1.1E2 199.2644 1.1E2 200.1349 5.1E2 201.1442 2.0E2 260.1514 1.7E2 453.8025 1.0E2 END IONS BEGIN IONS FEATURE_ID=444 PEPMASS=481.1130 SCANS=444 RTINSECONDS=1764.003 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 72.9948 8.8E2 107.0491 2.5E2 123.0394 1.3E2 131.0471 1.1E2 135.0435 9.8E2 136.0473 1.8E2 137.0639 1.1E2 179.0354 5.4E2 197.0396 5.0E2 215.1030 1.4E2 239.0703 5.1E2 241.0404 3.6E2 257.0775 8.7E2 258.0837 2.0E2 259.0907 2.3E2 283.0609 5.4E2 283.1189 1.2E2 END IONS BEGIN IONS FEATURE_ID=445 PEPMASS=373.0922 SCANS=445 RTINSECONDS=1774.775 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 79.0519 1.6E2 83.0135 1.5E2 85.0768 1.0E2 107.0503 3.2E2 117.0308 2.6E2 123.0443 1.7E2 131.0699 1.6E2 134.0356 5.1E2 135.0451 5.1E3 136.0485 1.0E3 161.0226 2.0E2 165.0252 1.9E2 179.0320 4.4E2 209.0586 1.1E2 243.0798 1.3E2 285.0054 1.5E2 345.0255 3.0E2 END IONS BEGIN IONS FEATURE_ID=446 PEPMASS=409.0686 SCANS=446 RTINSECONDS=1774.775 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 6 (0 removed due to low quality, 3 removed due to low cosine). 77.0398 1.0E2 78.9562 1.9E2 79.0562 1.5E2 105.0310 1.4E2 105.0727 1.2E2 107.0513 2.8E2 117.0405 1.5E2 133.0230 1.4E2 134.0363 1.9E3 134.0636 2.5E2 134.0856 1.4E2 134.0918 1.3E2 135.0439 2.2E4 135.1042 3.9E2 135.1518 3.6E2 136.0482 2.0E3 136.1088 1.1E2 136.3496 1.0E2 146.0233 2.1E2 152.0425 2.0E2 160.2095 1.5E2 161.0252 1.3E3 175.0354 1.0E2 179.0324 5.8E3 179.1542 1.1E2 179.1592 1.2E2 180.0351 2.5E2 180.0423 4.2E2 181.0304 2.6E2 184.0949 1.7E2 193.0838 1.4E2 204.0677 1.7E2 282.0099 1.5E2 283.5862 1.4E2 END IONS BEGIN IONS FEATURE_ID=448 PEPMASS=345.0605 SCANS=448 RTINSECONDS=1786.524 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 65.0063 1.5E2 95.0106 1.1E2 109.9987 6.4E2 121.0258 3.4E2 122.0090 2.2E2 122.0580 1.1E2 135.0040 1.1E2 137.9925 1.5E2 138.9950 1.9E2 145.0269 1.5E2 147.0025 1.7E2 149.0176 5.8E2 159.0393 1.6E2 164.9835 2.7E2 165.9899 3.0E2 171.0395 3.9E2 173.0261 1.2E2 177.9976 1.5E2 178.9921 2.5E2 187.0468 1.5E2 203.0282 4.1E2 203.0689 1.0E2 215.0265 1.3E2 219.0301 1.0E2 225.0079 1.5E2 231.0260 5.5E2 259.0196 2.0E2 287.0137 3.4E2 288.0226 2.3E2 288.0639 1.0E2 317.0228 1.1E2 962.8163 1.5E2 END IONS BEGIN IONS FEATURE_ID=449 PEPMASS=315.0508 SCANS=449 RTINSECONDS=1805.093 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 5 (0 removed due to low quality, 4 removed due to low cosine). 65.0034 2.0E2 96.9615 1.4E2 107.0115 1.8E2 107.9575 1.1E2 108.0228 3.8E2 131.0849 1.6E2 148.0159 2.8E2 164.0061 3.1E2 171.0490 2.3E2 173.0231 1.3E2 199.0355 2.4E2 203.8267 1.0E2 215.0310 3.7E2 227.0318 4.1E2 227.0843 1.5E2 243.0256 8.8E2 243.0975 1.1E2 244.0308 3.4E2 253.5436 1.1E2 254.0304 2.4E2 255.0314 5.7E2 256.0340 4.4E2 271.0233 2.8E3 271.1579 1.4E2 272.0268 5.7E2 273.0142 1.6E2 299.0231 2.4E2 300.0441 1.1E2 END IONS BEGIN IONS FEATURE_ID=450 PEPMASS=517.0780 SCANS=450 RTINSECONDS=1807.734 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 98.0159 1.3E2 119.0332 1.6E2 125.0293 1.2E2 135.0445 1.7E2 136.0463 1.2E2 197.0457 1.3E2 229.0373 2.1E2 231.1290 1.1E2 235.0363 1.9E2 237.0541 1.6E2 249.0614 1.1E2 251.0261 1.0E2 251.0735 1.4E2 263.0330 1.1E2 264.0432 1.8E2 265.0528 2.7E2 266.0500 2.8E2 271.0198 2.7E2 271.0512 1.1E2 278.0107 1.4E2 291.0336 5.8E2 292.0327 3.0E2 293.0415 1.6E3 293.1211 1.1E2 293.1971 1.1E2 294.0543 8.7E2 311.3070 1.5E2 337.0359 1.3E3 338.0298 2.6E2 339.0176 1.5E2 391.3222 1.1E2 827.4458 1.4E2 END IONS BEGIN IONS FEATURE_ID=451 PEPMASS=541.3099 SCANS=451 RTINSECONDS=1825.978 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0186 1.7E2 163.0378 2.1E2 179.0376 1.3E2 180.1040 1.1E2 181.0448 1.1E2 339.2380 2.3E2 354.0237 1.5E2 525.2033 1.1E2 848.0224 2.7E2 END IONS BEGIN IONS FEATURE_ID=452 PEPMASS=483.2713 SCANS=452 RTINSECONDS=1828.415 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 71.0155 1.0E2 113.0625 1.8E2 162.8898 1.3E2 287.2190 1.2E2 311.0381 1.4E2 449.2155 1.5E2 END IONS BEGIN IONS FEATURE_ID=453 PEPMASS=471.1427 SCANS=453 RTINSECONDS=1838.425 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 71.0158 1.9E2 93.1222 1.2E2 214.0877 1.1E2 255.1006 4.3E2 273.1083 2.1E2 274.1139 1.0E2 END IONS BEGIN IONS FEATURE_ID=454 PEPMASS=543.3259 SCANS=454 RTINSECONDS=1838.425 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 81.0322 1.5E2 219.0371 1.3E2 219.9661 1.2E2 266.1086 2.0E2 284.0999 1.1E2 295.0749 1.7E2 END IONS BEGIN IONS FEATURE_ID=455 PEPMASS=603.1717 SCANS=455 RTINSECONDS=1838.425 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 6 (0 removed due to low quality, 3 removed due to low cosine). 72.9932 1.1E3 83.0490 1.7E2 93.0307 1.1E2 99.0481 1.9E2 101.0241 2.8E2 107.0516 1.3E2 113.0253 1.4E2 117.0297 2.3E2 123.0469 2.5E2 133.0286 2.0E2 135.0445 2.2E3 135.4563 1.1E2 136.0506 1.1E2 158.0205 1.1E2 161.0218 9.4E3 161.0815 3.5E2 161.1179 1.0E2 161.1257 1.5E2 161.1345 1.8E2 162.0217 2.6E2 162.0268 1.1E3 162.0579 1.2E2 162.9947 1.5E2 179.0336 2.1E3 179.0419 3.4E2 180.0318 1.5E2 180.0389 1.3E2 180.0454 1.4E2 181.0118 2.6E2 197.0441 3.1E3 197.1574 1.1E2 198.0349 1.3E2 198.0429 2.5E2 198.0575 1.3E2 198.3098 1.0E2 234.0563 1.6E2 284.0292 1.5E2 287.0035 1.0E2 300.0284 1.2E2 305.0697 1.1E2 315.0565 1.5E2 315.0827 1.6E2 318.0836 1.5E2 341.1885 1.4E2 359.0736 2.0E3 359.2109 1.2E2 359.2487 1.2E2 360.0800 4.5E2 360.3852 1.0E2 361.0513 1.2E2 407.1342 1.7E2 408.1237 1.4E2 412.1500 1.3E2 421.2195 1.3E2 423.1337 1.3E2 441.1312 6.5E2 441.1819 2.1E2 442.1412 1.7E2 449.9995 1.1E2 460.1929 2.3E2 478.5791 1.2E2 516.2764 1.0E2 528.1523 1.9E2 528.2295 1.2E2 531.1515 1.8E2 555.1180 1.5E2 587.1912 1.1E2 603.1598 6.2E2 603.2574 2.1E2 604.1983 1.4E2 605.1827 3.7E2 606.0644 1.3E2 607.1776 1.4E2 631.5921 1.5E2 END IONS BEGIN IONS FEATURE_ID=457 PEPMASS=417.2846 SCANS=457 RTINSECONDS=1855.624 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 71.0105 1.1E2 83.0512 1.4E2 85.0685 1.4E2 87.0102 2.4E2 139.1041 1.7E2 END IONS BEGIN IONS FEATURE_ID=459 PEPMASS=327.2167 SCANS=459 RTINSECONDS=1860.915 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 69.0316 2.1E2 85.0300 1.0E2 135.0418 2.3E2 161.0251 1.7E2 171.0992 1.8E2 185.0223 1.3E2 539.8149 1.3E2 END IONS BEGIN IONS FEATURE_ID=460 PEPMASS=603.1721 SCANS=460 RTINSECONDS=1863.498 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 67.4668 1.0E2 100.1591 1.4E2 112.0151 1.0E2 161.0164 1.1E2 179.0349 6.1E2 185.0822 1.0E2 187.1003 1.2E2 195.1403 1.3E2 197.0431 6.8E2 270.0124 1.3E2 293.1512 1.0E2 315.0925 1.4E2 341.0666 1.9E2 359.0620 3.3E2 370.0940 1.6E2 406.9678 1.3E2 431.0857 1.1E2 441.1405 1.2E3 442.1350 5.0E2 443.1691 2.5E2 449.1054 1.4E2 503.3264 1.3E2 569.1064 1.3E2 571.1664 1.1E2 583.0699 1.4E2 603.2210 2.2E2 604.1866 1.9E2 604.3107 1.2E2 605.1553 1.2E2 605.3486 1.6E2 606.2824 2.4E2 607.1112 1.8E2 672.1117 1.9E2 672.2235 1.0E2 845.5571 2.4E2 END IONS BEGIN IONS FEATURE_ID=461 PEPMASS=491.1165 SCANS=461 RTINSECONDS=1866.012 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 61.9895 2.0E2 71.0258 2.7E2 108.0202 1.9E2 109.0254 4.7E2 135.0407 7.1E2 135.0836 1.3E2 136.0431 1.2E2 161.0253 3.2E2 161.0570 1.2E2 179.0330 2.3E2 180.0563 2.3E2 185.0160 1.5E2 186.0686 1.3E2 191.0218 1.4E2 199.0741 1.2E2 237.0871 2.6E2 239.0653 1.8E2 257.0527 1.6E2 270.0159 1.5E2 271.0321 1.4E2 285.0416 1.0E2 294.0385 1.7E2 299.0126 1.9E3 299.1018 1.5E2 300.0258 1.9E2 301.0102 2.9E2 302.4609 1.0E2 308.5623 1.3E2 311.0573 1.7E2 313.0286 3.9E2 313.0726 3.3E2 314.0422 3.3E3 314.2177 1.5E2 315.0454 6.7E2 316.0492 3.4E2 316.5408 1.2E2 329.0660 3.0E2 357.0703 1.1E2 END IONS BEGIN IONS FEATURE_ID=462 PEPMASS=271.1542 SCANS=462 RTINSECONDS=1873.386 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 152.1122 1.2E2 165.0215 1.2E2 167.1393 3.6E2 168.1439 1.6E2 187.0021 1.2E2 191.1446 1.1E2 271.1643 1.7E2 END IONS BEGIN IONS FEATURE_ID=463 PEPMASS=529.1355 SCANS=463 RTINSECONDS=1875.847 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 73.0291 1.5E2 161.0164 2.6E2 227.0288 8.6E2 227.5124 1.0E2 228.0323 2.5E2 235.0313 1.0E2 253.0486 1.8E2 255.0285 2.0E3 256.0359 6.3E2 257.0419 3.6E2 262.0833 3.2E2 284.0317 3.0E3 284.1931 1.1E2 284.3572 1.3E2 285.0370 1.4E3 286.0469 2.2E2 300.0175 1.1E2 355.1681 1.8E2 493.2820 1.4E2 END IONS BEGIN IONS FEATURE_ID=464 PEPMASS=327.2169 SCANS=464 RTINSECONDS=1880.798 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0520 2.5E2 77.0381 2.4E2 85.0317 2.2E2 87.0348 1.2E2 96.3661 1.0E2 97.0620 2.3E2 137.0933 1.5E2 165.1293 2.1E2 171.0994 5.8E2 172.1073 1.3E2 183.1371 4.2E2 186.1118 2.9E2 195.1519 1.2E2 210.1248 1.4E2 211.1350 4.7E2 212.0784 1.5E2 212.1339 2.9E2 229.1420 4.4E2 239.1274 2.3E2 240.1367 1.3E2 291.1803 2.0E2 297.0627 1.2E2 327.2180 6.3E2 328.2201 2.0E2 END IONS BEGIN IONS FEATURE_ID=465 PEPMASS=541.3119 SCANS=465 RTINSECONDS=1885.627 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 72.9956 1.2E2 89.0243 2.5E2 90.0262 1.4E2 125.0935 1.4E2 131.0521 1.3E2 134.0383 1.4E2 135.0415 2.4E2 161.0238 1.6E2 173.0949 1.1E2 181.1107 1.5E2 239.0133 1.1E2 262.0765 1.5E2 284.0840 1.4E2 325.0666 1.8E2 359.7453 1.1E2 365.2222 1.8E2 410.0635 1.2E2 END IONS BEGIN IONS FEATURE_ID=466 PEPMASS=373.2591 SCANS=466 RTINSECONDS=1888.218 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 99.0847 1.4E2 125.0912 1.7E2 139.1113 3.1E2 171.1058 1.1E2 195.1364 1.2E2 END IONS BEGIN IONS FEATURE_ID=467 PEPMASS=327.2164 SCANS=467 RTINSECONDS=1893.288 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 97.0663 1.4E2 114.1000 1.1E2 127.0740 1.0E2 149.0280 1.1E2 171.1047 1.6E2 183.0375 2.6E2 358.6052 2.8E2 END IONS BEGIN IONS FEATURE_ID=469 PEPMASS=593.1307 SCANS=469 RTINSECONDS=1893.288 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 111.0367 1.3E2 121.0267 1.3E2 135.0444 8.5E2 136.0450 3.5E2 136.0710 1.7E2 145.0311 2.5E2 146.0308 1.7E2 179.0327 2.7E3 179.1556 1.3E2 180.0301 2.1E2 200.0213 1.3E2 211.0678 1.4E2 247.0723 1.4E2 249.0895 1.2E2 250.0915 1.9E2 261.0141 1.2E2 263.0863 1.7E2 263.6168 1.0E2 265.0900 1.0E2 273.0488 2.1E2 282.0464 1.1E2 285.0280 1.2E2 292.0727 1.3E2 311.2166 2.0E2 313.0322 1.1E2 319.0613 3.2E2 321.0674 1.6E2 345.0199 1.6E2 395.0938 2.6E2 556.1458 1.0E2 END IONS BEGIN IONS FEATURE_ID=471 PEPMASS=607.1466 SCANS=471 RTINSECONDS=1900.787 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.0519 1.6E2 72.0810 1.1E2 72.9977 1.9E2 107.0089 2.2E2 113.0244 2.4E2 151.0010 1.3E2 154.0433 1.8E2 161.0227 2.0E2 164.9892 1.6E2 179.0334 2.4E2 195.0337 1.2E2 211.0833 1.5E2 212.0832 2.6E2 216.0308 1.1E2 227.0368 4.3E2 229.0494 3.8E2 230.0515 1.1E2 255.0249 3.8E2 256.0332 6.4E2 284.0308 3.2E3 284.1428 1.3E2 284.1812 1.4E2 285.0411 3.6E3 285.1913 1.2E2 286.0387 5.2E2 286.0765 2.2E2 286.3042 1.2E2 287.0505 2.1E2 295.0847 1.5E2 331.9992 1.5E2 397.0731 1.4E2 470.2493 1.2E2 589.2946 1.0E2 608.2830 1.2E2 END IONS BEGIN IONS FEATURE_ID=472 PEPMASS=313.0717 SCANS=472 RTINSECONDS=1910.367 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 77.0389 3.0E2 78.0410 2.0E2 84.1362 1.3E2 87.0225 1.0E2 104.0241 1.5E2 105.0332 4.7E2 105.0397 1.8E2 115.0141 3.9E2 115.0197 1.0E2 123.0420 1.3E3 132.0212 9.0E2 133.0277 9.7E3 134.0296 8.6E2 134.0698 1.0E2 135.0345 1.3E2 148.0128 1.0E2 150.0310 1.2E3 150.0684 1.5E2 151.0345 5.5E2 153.0392 1.7E2 161.0211 9.5E2 161.0253 1.3E3 161.8983 1.7E2 308.7273 1.1E2 END IONS BEGIN IONS FEATURE_ID=473 PEPMASS=437.1234 SCANS=473 RTINSECONDS=1923.501 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 4 (0 removed due to low quality, 0 removed due to low cosine). 71.0515 1.1E2 72.9903 1.1E2 73.5822 1.1E2 79.0555 1.5E2 91.0563 1.1E2 94.9226 1.7E2 96.9642 1.1E2 107.0486 2.8E2 123.0491 2.1E2 128.0427 1.2E2 129.0542 1.8E2 134.0337 4.6E2 134.0397 1.1E2 135.0448 1.6E4 135.1138 3.9E2 135.1529 7.1E2 135.1735 1.4E2 135.1806 1.0E2 135.4509 1.0E2 136.0502 2.0E3 137.0478 1.1E2 143.0701 1.9E2 146.0732 1.4E2 148.9485 1.8E2 159.0447 1.3E2 161.0947 1.3E2 169.1217 1.2E2 177.0472 1.5E2 179.0307 2.8E3 179.0869 1.3E2 180.0271 1.0E2 180.0385 2.8E2 193.0084 1.1E2 194.0375 2.1E2 197.0433 8.3E2 198.0344 1.0E2 198.0413 1.5E2 198.0535 1.4E2 207.0616 1.1E2 217.8624 1.5E2 237.0362 1.1E2 240.0644 1.1E2 250.9189 1.4E2 257.0799 1.3E2 257.0974 1.1E2 257.8995 1.8E2 291.0785 1.4E2 309.0403 1.1E2 325.2041 2.0E2 335.0730 1.2E2 358.9919 2.0E2 372.1420 1.3E2 437.1074 1.7E2 437.1914 1.3E2 438.2081 2.6E2 515.9150 1.2E2 763.6801 1.3E2 END IONS BEGIN IONS FEATURE_ID=474 PEPMASS=327.2159 SCANS=474 RTINSECONDS=1931.176 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 71.0117 1.8E2 81.0681 1.1E2 83.0524 1.7E2 99.0776 2.0E2 109.0257 1.9E2 125.0585 1.3E2 161.0231 2.7E2 END IONS BEGIN IONS FEATURE_ID=475 PEPMASS=331.2470 SCANS=475 RTINSECONDS=1933.479 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 73.0339 1.1E2 127.1098 4.0E2 128.1127 2.0E2 143.1064 1.9E2 157.1190 2.1E2 256.2326 2.5E2 327.2058 1.1E2 END IONS BEGIN IONS FEATURE_ID=476 PEPMASS=471.1412 SCANS=476 RTINSECONDS=1933.479 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.0052 1.9E2 116.0518 1.2E2 165.0947 1.3E2 235.0632 1.4E2 238.0825 1.0E2 255.0984 3.1E2 271.0914 1.5E2 273.1095 5.1E2 END IONS BEGIN IONS FEATURE_ID=478 PEPMASS=329.2319 SCANS=478 RTINSECONDS=1943.06 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 95.9550 2.7E2 99.0824 3.0E2 109.0261 1.1E2 123.0818 1.3E2 125.0968 1.2E2 127.1138 3.0E2 139.1126 2.3E2 155.1016 3.0E2 211.1276 1.8E2 211.1607 1.1E2 232.4776 1.2E2 285.1161 1.2E2 825.9817 1.9E2 END IONS BEGIN IONS FEATURE_ID=480 PEPMASS=435.2497 SCANS=480 RTINSECONDS=1948.039 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 83.0152 1.2E2 87.1234 1.5E2 97.9165 1.1E2 134.0394 1.3E2 149.0254 1.3E2 165.1238 1.0E2 177.0809 1.1E2 225.1115 1.2E2 235.0429 1.4E2 239.1833 1.2E2 358.2564 1.0E2 END IONS BEGIN IONS FEATURE_ID=482 PEPMASS=687.2285 SCANS=482 RTINSECONDS=1954.93 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 69.0030 1.7E2 73.0283 1.1E2 83.0130 3.2E2 85.0277 1.3E2 93.0344 1.5E2 99.0060 1.8E2 114.0224 1.4E2 119.0342 1.2E2 119.0397 1.7E2 151.0331 2.4E2 154.0317 1.6E2 161.0197 3.3E2 163.0351 1.0E2 178.9942 2.4E2 197.0495 2.1E2 197.1117 1.9E2 213.0507 1.3E2 214.0568 1.0E2 221.1217 1.7E2 221.1325 1.2E2 227.0375 1.2E2 227.1347 1.2E2 229.0496 9.4E2 243.0192 2.5E2 255.0307 2.7E2 256.0307 5.6E2 257.0400 4.7E2 257.0482 1.2E2 257.1339 2.7E2 259.0449 1.9E2 267.0322 1.3E2 283.0744 1.0E2 284.0311 1.6E3 285.0374 1.2E4 286.0412 3.3E3 286.1189 1.7E2 286.1327 1.1E2 286.1604 1.7E2 296.0348 1.5E2 309.0399 2.3E2 313.0623 1.1E2 333.1896 1.3E2 341.1584 1.1E2 346.2445 1.1E2 414.1661 1.3E2 806.5832 1.3E2 END IONS BEGIN IONS FEATURE_ID=483 PEPMASS=313.0710 SCANS=483 RTINSECONDS=1957.172 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 6 (0 removed due to low quality, 3 removed due to low cosine). 72.0208 1.0E2 77.0379 7.3E2 77.0602 1.4E2 79.9563 1.6E2 80.0588 1.2E2 89.0381 1.5E2 93.0366 1.1E2 95.9521 1.0E2 105.0329 1.0E3 108.0204 1.3E2 122.0356 2.4E2 123.0455 1.9E3 124.0478 2.0E2 132.0188 1.8E3 132.0476 2.9E2 133.0279 1.5E4 133.1085 1.8E2 134.0342 5.3E2 134.0393 4.4E2 134.0763 1.0E2 134.6642 1.0E2 135.0419 2.1E2 136.0423 2.5E2 136.0731 1.2E2 137.3587 1.6E2 150.0310 8.5E2 151.0314 1.0E2 151.0451 2.3E2 160.0098 1.5E2 161.0222 4.1E3 161.0794 1.4E2 161.0865 1.0E2 161.1012 1.1E2 162.0287 1.8E2 166.0474 1.3E2 201.8254 1.8E2 221.0639 1.7E2 END IONS BEGIN IONS FEATURE_ID=484 PEPMASS=349.0477 SCANS=484 RTINSECONDS=1957.172 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 77.0391 1.9E2 91.0253 1.4E2 95.0471 1.5E2 115.0178 1.6E2 123.0059 1.9E2 123.0419 3.9E2 132.0199 2.6E2 133.0281 5.7E3 134.0314 7.0E2 135.0405 1.6E2 150.0257 1.6E2 151.0381 6.1E2 160.0138 1.5E2 161.0226 9.0E3 162.0308 4.9E2 163.0261 2.3E2 257.4056 1.3E2 END IONS BEGIN IONS FEATURE_ID=487 PEPMASS=543.1503 SCANS=487 RTINSECONDS=1961.74 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 167.0408 1.0E2 197.1102 1.3E2 227.0321 7.1E2 228.0319 1.9E2 229.0429 4.1E2 230.0181 1.3E2 255.0285 2.7E3 255.1156 1.1E2 256.0350 5.4E2 257.0403 1.5E2 284.0312 2.5E3 284.1846 1.1E2 285.0407 1.3E3 286.0433 5.4E2 307.1864 1.1E2 336.1216 1.9E2 END IONS BEGIN IONS FEATURE_ID=488 PEPMASS=285.0396 SCANS=488 RTINSECONDS=1964.097 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 93.0339 3.5E2 154.0390 1.7E2 168.0575 2.1E2 169.0672 1.3E2 185.0586 1.1E2 197.0514 2.1E2 215.0326 1.0E2 215.1224 2.1E2 229.0462 2.5E2 285.0365 3.3E3 285.1769 2.1E2 286.0453 8.5E2 287.0390 2.3E2 731.6100 1.6E2 END IONS BEGIN IONS FEATURE_ID=491 PEPMASS=327.2166 SCANS=491 RTINSECONDS=1968.81 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 69.0344 4.2E2 70.0372 1.1E2 119.0405 1.1E2 129.0548 1.2E2 137.0920 1.7E2 153.1028 2.5E2 200.8743 1.0E2 562.9949 1.0E2 END IONS BEGIN IONS FEATURE_ID=492 PEPMASS=529.3000 SCANS=492 RTINSECONDS=1973.408 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 87.0432 1.2E2 151.0442 1.3E2 197.0564 2.1E2 216.0474 1.1E2 263.1188 1.0E2 271.0689 1.0E2 303.1445 1.4E2 306.3705 1.4E2 325.1782 1.5E2 359.2484 1.7E2 443.0762 1.3E2 447.0862 1.1E2 494.2247 1.0E2 497.1537 1.2E2 530.3052 1.5E2 533.3068 1.2E2 END IONS BEGIN IONS FEATURE_ID=493 PEPMASS=487.2883 SCANS=493 RTINSECONDS=1989.314 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 98.9634 1.0E2 135.0437 2.3E2 167.0288 2.0E2 171.1006 1.7E2 179.0301 4.4E2 241.0514 1.7E2 250.1521 1.1E2 267.0641 1.7E2 289.2532 4.6E2 290.2583 1.7E2 291.2325 1.5E2 293.2270 1.4E2 END IONS BEGIN IONS FEATURE_ID=494 PEPMASS=299.0548 SCANS=494 RTINSECONDS=1994.185 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 63.0237 2.2E2 107.0149 4.0E2 108.0220 1.5E2 109.0205 1.4E2 127.0515 2.0E2 129.0317 1.4E2 130.0896 1.4E2 132.0164 6.0E2 135.0130 1.5E2 141.4965 1.0E2 157.0430 1.2E2 159.0381 1.3E2 171.0435 2.4E2 182.0345 6.2E2 183.0431 1.3E3 183.0772 1.4E2 185.0175 2.2E2 185.8647 1.0E2 187.0321 1.0E2 190.9929 1.1E2 199.0396 2.1E2 199.0472 1.6E2 211.0321 3.8E2 211.0405 5.5E2 212.0523 1.1E2 213.0096 1.6E2 226.0239 2.4E2 227.0331 6.1E3 227.1099 2.4E2 227.1607 1.3E2 228.0338 9.6E2 228.0408 6.8E2 255.0278 3.7E3 255.1103 1.9E2 255.1790 1.5E2 256.0285 1.1E2 256.0343 3.4E2 283.0166 2.4E2 371.1590 1.0E2 445.2211 1.3E2 END IONS BEGIN IONS FEATURE_ID=495 PEPMASS=643.2026 SCANS=495 RTINSECONDS=1994.185 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 113.0234 1.3E2 114.9917 2.1E2 152.1126 1.2E2 273.1638 1.3E2 285.0376 7.3E2 286.0448 4.1E2 287.0540 2.1E2 295.1718 1.4E2 299.0608 1.6E2 323.1573 1.2E2 506.1946 2.6E2 596.1164 1.3E2 627.3300 1.4E2 643.2057 1.2E3 644.2176 5.0E2 644.3521 2.5E2 645.2985 5.0E2 645.4341 1.7E2 646.3768 1.7E2 647.2944 1.1E2 END IONS BEGIN IONS FEATURE_ID=496 PEPMASS=713.2439 SCANS=496 RTINSECONDS=1994.185 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9915 1.6E2 123.0491 1.7E2 131.0356 1.2E2 135.0429 3.7E2 136.0462 1.1E2 161.0211 4.6E2 179.0315 3.5E2 180.0541 1.3E2 189.0581 1.3E2 197.0448 1.7E2 200.0468 1.6E2 209.0744 1.4E2 227.0284 1.6E2 235.0828 2.1E2 255.0196 4.7E2 255.0588 1.9E2 257.0428 1.0E2 258.1532 1.1E2 259.0626 1.1E2 273.2326 1.0E2 284.0311 2.1E3 284.1151 2.0E2 284.1901 1.1E2 285.0409 2.8E3 285.1669 1.1E2 286.0425 6.4E2 288.0463 1.1E2 295.0713 1.0E2 306.1501 1.1E2 313.0617 1.3E2 339.0423 1.3E2 357.0611 4.6E2 460.1549 1.2E2 547.1915 1.4E2 620.9704 1.6E2 651.2262 1.6E2 696.2288 1.1E2 713.2366 2.9E2 899.3683 1.3E2 946.7400 1.1E2 END IONS BEGIN IONS FEATURE_ID=497 PEPMASS=187.1323 SCANS=497 RTINSECONDS=2006.614 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 301.8380 1.3E2 430.8045 1.6E2 END IONS BEGIN IONS FEATURE_ID=498 PEPMASS=329.2324 SCANS=498 RTINSECONDS=2016.908 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 99.0777 1.6E2 125.0967 2.1E2 143.0470 1.2E2 END IONS BEGIN IONS FEATURE_ID=499 PEPMASS=691.3527 SCANS=499 RTINSECONDS=2019.364 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 73.0281 1.3E2 85.0229 2.3E2 89.0225 6.4E2 101.0218 2.3E2 113.0206 1.2E2 125.0239 3.4E2 149.0604 1.6E2 161.0436 1.5E2 165.1302 1.6E2 175.0990 1.7E2 181.1175 2.6E2 185.1031 1.4E2 195.1414 2.3E2 219.1796 1.1E2 223.0730 1.2E2 227.0530 1.7E2 230.0943 1.4E2 235.1683 4.6E2 275.1979 1.0E3 291.0271 1.1E2 293.2116 1.3E3 314.0833 2.3E2 323.0958 1.3E2 416.1509 1.1E2 437.1947 1.1E2 512.1209 2.1E2 532.2757 1.7E2 596.1197 1.8E2 692.3677 1.1E2 END IONS BEGIN IONS FEATURE_ID=500 PEPMASS=727.3290 SCANS=500 RTINSECONDS=2019.364 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 112.0167 1.8E2 113.0279 1.0E2 133.1589 1.2E2 162.0328 1.6E2 175.0358 1.1E2 235.0895 2.2E2 272.0166 1.1E2 299.0172 1.3E2 300.0255 2.2E2 301.0305 1.2E2 310.0449 1.5E2 340.0562 1.4E2 341.0553 1.2E2 415.0512 1.3E2 418.1044 1.1E2 463.0997 1.2E2 496.2974 1.1E2 567.4246 1.1E2 672.3074 1.6E2 END IONS BEGIN IONS FEATURE_ID=502 PEPMASS=557.1659 SCANS=502 RTINSECONDS=2024.221 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 107.0097 1.8E2 108.0211 2.5E2 112.0410 1.9E2 125.5968 1.2E2 151.0021 2.6E2 162.9979 1.0E2 213.0725 1.1E2 226.0225 1.7E2 227.0314 3.8E3 227.1112 1.9E2 227.1592 1.3E2 228.0369 8.4E2 229.0449 3.4E2 239.0361 2.4E2 255.0299 4.5E3 255.1094 2.4E2 255.1523 1.2E2 255.1701 1.6E2 255.2211 1.1E2 256.0343 2.1E3 256.1459 1.2E2 257.0407 7.8E2 268.0231 1.1E2 269.0288 2.0E2 271.1891 2.2E2 277.0446 1.6E2 284.0326 7.0E3 284.1918 1.8E2 284.6415 1.1E2 285.0386 4.1E3 285.1667 1.2E2 286.0404 1.7E3 290.3312 1.1E2 355.2460 1.2E2 431.0720 1.8E2 500.2504 1.1E2 557.1566 1.3E2 END IONS BEGIN IONS FEATURE_ID=503 PEPMASS=309.2060 SCANS=503 RTINSECONDS=2029.031 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 107.0947 1.5E2 183.1049 1.1E2 251.0306 1.1E2 END IONS BEGIN IONS FEATURE_ID=504 PEPMASS=401.2887 SCANS=504 RTINSECONDS=2039.287 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 107.0481 1.1E2 122.0380 1.5E2 123.0416 1.4E2 135.0460 1.0E2 139.1094 2.9E2 173.0206 1.2E2 175.1097 1.5E2 END IONS BEGIN IONS FEATURE_ID=505 PEPMASS=389.0859 SCANS=505 RTINSECONDS=2044.088 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 100.0837 1.1E2 121.0282 1.4E2 123.9735 1.4E2 135.0736 1.5E2 149.0181 1.6E2 157.0265 1.6E2 174.9960 2.3E2 176.0044 2.3E2 176.0409 1.0E2 189.0162 1.5E2 192.9729 1.0E2 207.9960 1.8E2 213.0162 1.1E2 217.0036 2.4E2 231.1314 1.1E2 245.0090 1.4E2 254.9856 1.9E2 257.0053 2.1E2 269.0172 1.0E2 273.0030 5.9E2 274.0067 2.8E2 284.9982 2.0E2 286.0058 1.4E2 287.0108 1.1E2 300.9965 1.7E3 301.9981 3.5E2 328.9917 4.3E2 344.0098 5.7E2 344.1222 2.4E2 END IONS BEGIN IONS FEATURE_ID=506 PEPMASS=413.2519 SCANS=506 RTINSECONDS=2044.088 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 60.0186 2.4E2 289.2543 4.2E2 291.2377 1.3E2 END IONS BEGIN IONS FEATURE_ID=507 PEPMASS=705.1709 SCANS=507 RTINSECONDS=2046.443 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 128.0312 2.7E2 131.0628 1.4E2 161.0370 2.4E2 197.0379 1.3E2 236.1271 1.4E2 243.1024 1.2E2 292.0771 2.3E2 295.0598 1.0E2 314.9812 2.0E2 327.1028 2.8E2 395.1840 1.2E2 421.1166 2.2E2 446.1199 1.2E2 463.1358 2.4E2 463.2207 1.2E2 464.1443 1.3E2 481.1456 3.0E2 482.1452 2.1E2 503.0987 1.4E2 507.1154 1.7E3 507.2087 2.1E2 507.3076 1.1E2 508.1203 1.0E3 508.2142 1.7E2 508.5000 1.3E2 576.1746 1.0E2 591.1789 1.1E2 686.1775 1.0E2 705.1511 2.3E2 705.3437 2.9E2 706.1717 2.9E2 706.3104 2.2E2 706.4218 1.2E2 707.2619 2.5E2 707.4637 1.1E2 708.3532 1.6E2 708.4254 1.7E2 END IONS BEGIN IONS FEATURE_ID=508 PEPMASS=591.1500 SCANS=508 RTINSECONDS=2053.736 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 119.0284 1.0E2 139.9657 2.4E2 178.0214 1.9E2 179.0465 1.7E2 186.0638 1.1E2 201.1077 1.3E2 203.2718 2.0E2 209.1457 1.2E2 213.0509 1.2E2 226.1241 1.1E2 227.0357 9.8E2 227.1061 1.1E2 228.0334 2.4E2 240.0544 1.2E2 255.0263 1.2E3 256.0370 6.3E2 256.2479 1.1E2 257.0395 1.6E2 284.0321 3.9E3 284.1003 1.3E2 284.1845 1.3E2 285.0389 3.4E3 285.1935 1.1E2 285.8073 1.3E2 286.0400 4.8E2 286.0532 1.4E2 286.0845 1.4E2 287.0582 1.0E2 290.5008 1.9E2 291.1948 1.9E2 327.0465 1.0E2 349.1685 2.2E2 351.0409 1.5E2 359.0806 1.1E2 432.7681 1.6E2 445.2359 2.2E2 447.0942 3.8E2 448.0919 1.0E2 454.2219 1.4E2 535.2238 1.5E2 591.0363 1.2E2 591.1441 3.5E3 591.2545 4.5E2 591.3421 3.0E2 591.4164 1.4E2 592.1554 1.1E3 592.2758 1.3E2 593.1576 3.4E2 593.2316 1.2E2 593.3105 1.5E2 593.8823 1.5E2 747.3191 1.1E2 END IONS BEGIN IONS FEATURE_ID=509 PEPMASS=671.1399 SCANS=509 RTINSECONDS=2061.467 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 109.0615 2.1E2 149.0178 2.9E2 157.0249 1.0E2 161.0207 9.5E2 161.0598 2.0E2 161.0900 1.1E2 162.0226 1.3E2 179.0324 2.3E2 197.0418 3.0E2 200.0969 1.1E2 242.1336 1.5E2 267.0621 1.4E2 295.0650 1.4E2 311.0506 6.3E2 313.0648 1.1E2 359.0725 1.4E3 360.0736 1.8E2 360.1111 1.0E2 477.1676 1.2E2 493.0851 1.3E2 511.1111 1.4E2 552.6279 1.1E2 553.3786 1.1E2 628.9489 1.2E2 633.5009 2.7E2 641.4010 1.0E2 671.1237 1.7E2 671.3332 2.1E2 672.3415 1.9E2 673.2265 2.6E2 673.4114 1.2E2 674.1097 1.5E2 674.3523 2.2E2 END IONS BEGIN IONS FEATURE_ID=510 PEPMASS=351.2163 SCANS=510 RTINSECONDS=2069.238 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 78.9564 1.7E2 291.1982 1.8E2 292.2009 1.2E2 END IONS BEGIN IONS FEATURE_ID=511 PEPMASS=580.3244 SCANS=511 RTINSECONDS=2074.206 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 69.1928 1.5E2 78.9621 1.2E2 133.0258 1.5E2 151.0752 1.7E2 161.0156 1.2E2 167.0934 1.1E2 168.0407 2.2E2 171.1059 1.1E2 183.1000 3.3E2 194.0432 1.8E2 195.1391 2.0E2 213.1071 1.1E2 224.0651 2.3E2 224.0958 1.0E2 242.0845 1.6E2 247.0950 1.1E2 277.2146 4.9E2 295.2247 1.9E3 296.2365 1.5E2 310.0682 1.4E2 785.9758 1.3E2 END IONS BEGIN IONS FEATURE_ID=512 PEPMASS=439.2683 SCANS=512 RTINSECONDS=2087.385 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 106.0393 1.6E2 135.0391 1.7E2 141.0895 1.1E2 151.0394 1.6E2 198.2175 1.2E2 209.1735 1.3E2 221.0837 1.3E2 237.2333 1.3E2 263.0910 1.5E2 299.2360 1.2E2 315.2652 1.3E2 316.2635 1.5E2 END IONS BEGIN IONS FEATURE_ID=514 PEPMASS=307.1902 SCANS=514 RTINSECONDS=2089.785 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 71.0482 1.3E2 97.0664 2.8E2 121.0630 1.3E2 125.0961 4.0E2 131.0872 1.0E2 152.0827 1.5E2 171.1003 1.3E2 173.1363 1.8E2 181.1225 1.6E2 182.7766 1.3E2 183.1017 1.9E2 185.1172 3.9E2 191.1393 1.7E2 201.0873 1.3E2 206.0575 2.4E2 210.1197 1.3E2 211.1293 2.5E2 279.1825 1.0E2 289.1650 2.0E2 310.1881 1.9E2 END IONS BEGIN IONS FEATURE_ID=515 PEPMASS=329.0654 SCANS=515 RTINSECONDS=2092.121 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 115.0511 2.4E2 121.0281 1.0E2 122.0085 1.3E2 131.0099 1.7E2 131.0453 1.1E2 133.0272 2.6E2 133.0619 1.0E2 151.0022 1.3E2 157.0850 2.4E2 173.0224 1.4E2 176.0367 1.4E2 183.0493 2.2E2 199.0386 4.9E2 201.0268 1.8E2 203.0373 4.2E2 204.0331 1.5E2 205.5129 2.0E2 213.0188 1.5E2 215.0349 2.4E2 226.0291 3.0E2 227.0273 4.0E2 227.0575 1.5E2 229.7791 1.4E2 242.0178 4.8E2 243.0228 3.7E2 243.0582 1.6E2 271.0229 5.5E3 272.0267 9.4E2 282.0285 1.1E2 287.0407 1.3E2 299.0167 1.7E3 300.0199 3.1E2 301.0242 2.1E2 END IONS BEGIN IONS FEATURE_ID=516 PEPMASS=355.2472 SCANS=516 RTINSECONDS=2092.121 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 60.0189 1.8E2 72.9906 2.2E2 123.0451 1.1E2 126.9641 1.2E2 133.0488 2.2E2 172.1045 1.4E2 183.1332 2.4E2 326.0458 1.4E2 END IONS BEGIN IONS FEATURE_ID=517 PEPMASS=571.1804 SCANS=517 RTINSECONDS=2099.442 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 63.0234 1.7E2 151.0029 1.4E2 168.0518 1.2E2 227.0284 9.3E2 227.0911 1.1E2 229.0432 2.1E2 255.0267 1.7E3 255.1046 1.5E2 256.0296 6.1E2 284.0290 2.7E3 285.0318 1.7E3 285.7158 1.2E2 286.0382 4.6E2 309.1457 1.0E2 385.2680 1.1E2 922.5172 1.4E2 END IONS BEGIN IONS FEATURE_ID=518 PEPMASS=243.1591 SCANS=518 RTINSECONDS=2104.515 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 128.2461 1.0E2 130.9664 2.1E2 181.1587 1.9E3 182.1626 1.7E2 225.1480 2.4E3 226.1509 5.2E2 243.1614 1.7E2 END IONS BEGIN IONS FEATURE_ID=519 PEPMASS=309.2055 SCANS=519 RTINSECONDS=2106.949 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 85.0290 2.8E2 86.9767 3.2E2 107.0862 1.9E2 153.0891 2.2E2 163.0708 1.4E2 193.0934 1.4E2 263.1039 1.2E2 283.0607 1.8E2 END IONS BEGIN IONS FEATURE_ID=520 PEPMASS=343.0818 SCANS=520 RTINSECONDS=2111.749 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 65.0024 1.7E2 94.0059 2.6E2 105.0370 1.4E2 117.0313 1.4E2 132.0075 1.8E2 133.0260 5.0E2 141.0354 2.5E2 146.0418 1.4E2 149.9944 1.5E2 154.0422 1.8E2 155.0468 1.6E2 159.0390 2.3E2 164.9812 1.2E2 177.9936 1.1E2 185.0281 2.2E2 186.0291 1.6E3 186.1553 1.1E2 187.0362 1.9E2 198.0323 3.6E2 213.0213 2.1E2 214.0199 2.4E2 239.7794 1.1E2 240.2214 1.2E2 241.0095 2.8E2 241.4997 1.0E2 242.0208 1.9E3 242.0935 2.3E2 243.0253 2.7E2 254.0252 1.6E2 267.0222 1.1E2 268.0226 1.4E2 269.0033 4.8E2 270.0152 3.5E3 271.0188 4.1E2 285.0524 1.9E2 287.0504 1.1E2 298.0103 1.1E3 298.4857 1.3E2 299.0144 2.3E2 313.0360 5.4E2 314.0308 3.4E2 END IONS BEGIN IONS FEATURE_ID=524 PEPMASS=861.4463 SCANS=524 RTINSECONDS=2122.727 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 91.0279 2.7E2 101.0218 1.8E2 119.0358 1.6E2 125.0976 4.2E2 135.0504 1.4E2 180.0444 1.2E2 187.0481 1.4E2 187.0972 1.8E3 188.1006 1.1E2 197.0648 1.0E2 205.0208 1.0E2 241.0049 2.0E2 242.0795 1.3E2 265.1342 1.1E2 283.0593 1.2E2 288.0854 1.3E2 293.2102 3.2E2 323.0995 1.1E2 389.1315 1.6E2 405.1746 1.6E2 407.1613 1.2E2 415.1460 2.5E2 421.1622 1.3E2 447.0805 1.5E2 493.1935 1.2E2 559.8485 1.2E2 567.2244 2.2E2 585.2358 1.1E3 586.2436 3.1E2 655.3499 1.4E2 659.9912 1.2E2 663.3467 1.5E2 667.2989 1.1E2 682.3584 2.1E2 773.3567 2.0E2 802.4488 1.2E2 843.4431 1.1E2 861.4422 1.7E3 862.4473 1.2E3 862.5840 1.1E2 863.5193 2.9E2 END IONS BEGIN IONS FEATURE_ID=525 PEPMASS=311.1876 SCANS=525 RTINSECONDS=2125.144 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 129.0530 1.4E2 130.9611 2.2E2 153.0869 1.5E2 161.0221 3.3E2 233.1771 2.1E2 249.1850 1.1E2 253.0475 1.4E2 266.0373 1.1E2 267.1977 1.4E3 267.2560 1.9E2 268.1976 4.4E2 270.1938 1.5E2 293.1701 5.8E2 294.1750 3.5E2 311.2281 2.5E2 312.2327 1.6E2 313.2339 2.2E2 334.6604 1.5E2 END IONS BEGIN IONS FEATURE_ID=526 PEPMASS=582.3397 SCANS=526 RTINSECONDS=2125.144 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 78.9597 2.8E2 121.0314 1.6E2 135.0443 1.4E2 150.8639 1.8E2 155.1067 3.4E2 156.1119 1.1E2 163.1084 1.8E2 164.0783 2.7E2 168.0475 1.1E2 170.9997 1.1E2 171.0999 1.2E2 172.1084 1.1E2 185.1091 1.2E2 213.1405 1.4E2 224.0682 6.1E2 242.0780 1.2E2 279.2362 2.2E2 280.2399 1.5E2 296.1423 1.5E2 297.2415 3.5E3 297.3344 2.8E2 297.3940 1.7E2 298.2428 1.1E3 299.2559 1.6E2 313.1229 1.4E2 429.1851 1.1E2 583.1691 1.3E2 END IONS BEGIN IONS FEATURE_ID=527 PEPMASS=293.1752 SCANS=527 RTINSECONDS=2139.762 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 148.0526 8.3E2 148.1113 1.1E2 149.0550 2.3E2 164.0815 1.3E2 175.0744 1.9E2 176.0792 1.2E2 177.0905 9.6E2 204.1220 1.2E2 205.1190 1.8E3 206.1261 3.0E2 220.1457 9.4E2 221.1540 1.8E3 221.2179 1.7E2 221.9685 1.0E2 222.1521 1.6E2 END IONS BEGIN IONS FEATURE_ID=528 PEPMASS=311.2220 SCANS=528 RTINSECONDS=2150.275 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 156.1054 2.1E2 378.5879 1.0E2 END IONS BEGIN IONS FEATURE_ID=531 PEPMASS=309.1831 SCANS=531 RTINSECONDS=2173.623 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 73.0276 2.1E2 97.0647 1.9E2 110.0307 1.1E2 113.0555 1.1E2 130.9610 1.2E2 149.0906 1.1E2 151.0378 1.2E2 151.1076 2.0E2 162.0999 2.2E2 167.1464 1.1E2 179.0637 2.3E2 180.0756 2.3E2 183.0041 2.7E2 183.1360 1.8E2 194.0952 1.0E2 285.3406 1.4E2 END IONS BEGIN IONS FEATURE_ID=532 PEPMASS=349.2135 SCANS=532 RTINSECONDS=2173.623 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 83.0492 2.8E2 96.9571 1.1E2 127.1154 1.2E2 179.2297 1.3E2 193.1230 1.6E2 END IONS BEGIN IONS FEATURE_ID=533 PEPMASS=636.3146 SCANS=533 RTINSECONDS=2181.136 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 86.5912 1.3E2 131.0703 1.3E2 141.0102 2.0E2 162.0235 2.2E2 196.0338 1.3E2 262.0829 1.5E2 277.2156 1.1E3 278.2169 2.1E2 405.1700 1.1E2 462.0982 1.4E2 474.2555 2.1E3 474.4273 1.1E2 475.2629 2.2E2 476.3316 1.1E2 516.2718 2.0E2 527.1602 1.5E2 533.6520 1.3E2 568.1712 1.3E2 618.2842 1.3E2 636.1781 1.4E2 636.3130 1.2E3 636.3909 3.6E2 636.9127 1.1E2 637.3154 7.7E2 637.5084 1.3E2 637.6790 2.3E2 638.1104 1.2E2 638.3116 4.2E2 638.4499 1.4E2 639.3361 2.7E2 END IONS BEGIN IONS FEATURE_ID=534 PEPMASS=636.3161 SCANS=534 RTINSECONDS=2188.821 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 119.0422 1.5E2 135.0413 1.4E2 149.0461 1.0E2 155.1108 1.2E2 165.0339 1.3E2 248.0767 1.4E2 277.2176 6.7E2 278.2215 1.0E2 363.1394 1.6E2 441.2684 1.5E2 456.1441 1.2E2 474.2572 1.7E3 474.3911 1.1E2 475.2543 2.3E2 476.2735 2.1E2 486.2692 1.2E2 558.2623 3.6E2 582.4177 1.0E2 600.2801 2.3E2 618.3742 1.0E2 636.1918 2.0E2 636.3114 1.8E3 636.4133 3.2E2 636.4794 1.6E2 637.3161 5.3E2 637.4074 3.3E2 638.3037 2.6E2 638.3651 1.3E2 737.0348 1.2E2 830.4135 1.2E2 END IONS BEGIN IONS FEATURE_ID=535 PEPMASS=675.3597 SCANS=535 RTINSECONDS=2196.056 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0171 1.4E2 83.0149 1.9E2 89.0266 5.6E2 90.0288 3.6E2 97.0306 4.5E2 101.0229 1.1E3 103.0385 1.8E2 113.0247 3.0E2 115.0485 1.0E2 119.0361 1.7E2 133.0560 1.5E2 141.0143 2.4E2 161.0411 2.1E2 162.0262 1.3E2 175.0838 1.4E2 180.0543 1.4E2 185.0484 1.3E2 277.2186 1.6E3 278.2079 1.8E2 279.2164 1.5E2 293.1324 1.4E2 397.1382 1.8E2 416.1460 1.2E2 END IONS BEGIN IONS FEATURE_ID=536 PEPMASS=711.3361 SCANS=536 RTINSECONDS=2196.056 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 83.0513 1.7E2 89.0228 4.6E2 125.0235 1.4E2 130.0637 1.0E2 134.0340 1.5E2 187.0889 1.4E2 202.9143 1.9E2 223.1667 1.8E2 229.0415 1.7E2 235.0799 2.2E2 277.0965 1.9E2 277.2167 2.4E2 295.0607 1.3E2 326.1267 1.0E2 331.1711 1.1E2 543.3307 2.1E2 713.3923 1.0E2 END IONS BEGIN IONS FEATURE_ID=537 PEPMASS=721.3649 SCANS=537 RTINSECONDS=2196.056 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine). 60.0195 1.3E2 71.0124 2.7E2 73.0269 1.1E2 83.0215 1.6E2 87.0093 3.3E2 89.0248 2.1E3 89.0722 1.1E2 91.0479 2.7E2 97.0261 2.8E2 99.0082 1.1E2 101.0237 1.8E3 111.0095 2.3E2 113.0220 4.6E2 113.0269 2.9E2 116.9292 1.1E2 119.0328 1.0E3 121.0345 2.0E2 125.0224 4.4E2 126.0259 1.6E2 131.0283 1.6E2 135.0427 1.5E2 136.0489 2.4E2 143.0292 1.2E2 143.0335 3.4E2 150.0282 1.5E2 155.1098 1.2E2 161.0438 2.9E2 167.5122 2.0E2 169.0478 2.4E2 185.0446 1.5E2 199.0760 1.4E2 221.0615 2.7E2 235.0774 5.0E2 246.9177 2.4E2 253.0976 1.5E2 254.0983 1.5E2 263.0692 1.3E2 277.2141 4.9E3 277.2878 1.9E2 277.6696 1.2E2 278.2158 2.5E2 278.2690 1.2E2 278.5703 1.5E2 297.2429 2.5E2 397.1390 1.1E3 398.1258 2.1E2 398.1374 1.6E2 415.1516 2.8E2 415.1623 2.1E2 416.1588 1.0E2 439.2056 1.3E2 545.2011 1.4E2 666.0098 1.1E2 722.1007 1.2E2 END IONS BEGIN IONS FEATURE_ID=538 PEPMASS=313.0717 SCANS=538 RTINSECONDS=2200.51 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 63.0226 1.2E2 75.0059 1.0E2 93.0450 1.5E2 94.0079 1.2E2 107.0139 5.4E2 117.0333 5.0E2 118.0374 2.4E2 141.0382 1.0E2 151.0012 1.5E2 155.0553 1.5E2 156.0489 1.9E2 159.0457 4.2E2 167.0478 1.4E2 182.0325 1.6E2 183.0435 7.7E2 183.0864 1.3E2 184.0478 3.0E2 184.0893 1.3E2 185.0265 1.2E2 211.0375 9.1E2 211.7231 1.5E2 213.0157 1.3E2 227.0405 2.1E2 239.0274 1.1E2 255.0300 5.8E3 256.0347 3.2E2 256.1054 1.0E2 257.0347 2.1E2 283.0253 1.9E3 284.0468 1.9E2 END IONS BEGIN IONS FEATURE_ID=539 PEPMASS=562.3139 SCANS=539 RTINSECONDS=2210.301 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 123.0477 1.7E2 152.9905 1.4E2 155.1041 2.6E2 168.0331 1.6E2 201.1137 1.2E2 224.0660 4.0E2 233.2298 1.6E2 235.2295 1.0E2 242.0699 1.2E2 260.0396 2.7E2 277.2172 2.1E3 277.3525 1.5E2 278.2195 3.1E2 280.2302 1.4E2 END IONS BEGIN IONS FEATURE_ID=540 PEPMASS=391.2242 SCANS=540 RTINSECONDS=2212.711 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 73.0294 2.6E2 106.0460 1.5E2 129.0924 1.3E2 134.0346 1.4E2 161.0176 1.5E2 185.5959 1.1E2 219.1696 2.8E2 END IONS BEGIN IONS FEATURE_ID=541 PEPMASS=359.2787 SCANS=541 RTINSECONDS=2217.947 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 72.9922 2.1E2 113.0891 2.0E2 141.1208 1.1E2 161.0196 3.0E2 200.0701 1.2E2 END IONS BEGIN IONS FEATURE_ID=542 PEPMASS=638.3292 SCANS=542 RTINSECONDS=2230.746 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0154 1.7E2 140.0111 1.2E2 162.0241 1.7E2 171.0037 1.1E2 196.0362 7.1E2 197.0388 2.4E2 214.0451 2.0E2 225.1155 1.3E2 268.0587 5.7E2 279.2305 4.1E3 279.3437 1.8E2 280.2303 9.1E2 280.3217 1.2E2 281.2353 2.2E2 460.3437 1.6E2 476.2700 5.4E2 477.2705 1.5E2 488.2681 1.8E2 END IONS BEGIN IONS FEATURE_ID=544 PEPMASS=677.3731 SCANS=544 RTINSECONDS=2243.639 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 89.0247 7.3E2 89.0519 1.3E2 90.0292 1.8E2 95.0486 2.1E2 97.0247 2.2E2 101.0233 2.9E2 113.0273 1.5E2 119.0377 2.3E2 125.0231 1.6E2 135.0463 1.0E2 141.0157 1.4E2 142.1272 1.3E2 142.3820 1.1E2 161.0451 1.7E2 187.0985 1.3E2 190.9255 1.7E2 201.1138 1.6E2 205.0086 2.6E2 227.0439 1.1E2 265.0529 1.6E2 279.2270 2.0E3 279.8978 1.0E2 280.2349 2.1E2 281.2306 1.5E2 286.9283 1.1E2 339.0902 1.1E2 344.0572 1.2E2 358.0797 1.1E2 397.1348 1.8E2 483.2265 1.6E2 643.2669 1.3E2 END IONS BEGIN IONS FEATURE_ID=545 PEPMASS=713.3521 SCANS=545 RTINSECONDS=2243.639 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 61.9939 1.5E2 89.0238 1.1E2 125.0199 2.8E2 359.0717 1.0E2 374.0132 1.4E2 374.2842 1.3E2 397.1306 3.1E2 398.1309 2.7E2 415.1333 2.1E2 421.2907 1.0E2 437.3720 1.0E2 467.1708 1.6E2 517.2483 1.1E2 519.0772 1.1E2 533.4747 1.1E2 552.2645 1.7E2 569.1577 1.1E2 574.2955 1.7E2 639.3356 1.0E2 713.3520 7.4E2 713.6293 4.1E2 714.3346 3.8E2 714.4061 1.5E2 714.5467 5.8E2 714.6381 1.9E2 715.3474 4.5E2 715.5007 3.0E2 716.3479 1.2E2 717.1433 1.1E2 717.3333 1.2E2 717.5724 1.0E2 END IONS BEGIN IONS FEATURE_ID=548 PEPMASS=383.2786 SCANS=548 RTINSECONDS=2253.547 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 61.0173 2.3E2 113.2079 1.1E2 126.0957 1.4E2 210.1105 1.4E2 END IONS BEGIN IONS FEATURE_ID=549 PEPMASS=564.3302 SCANS=549 RTINSECONDS=2258.351 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 78.9589 5.3E2 213.1029 1.4E2 224.0663 3.1E2 279.2314 4.4E3 280.2303 5.8E2 280.2695 2.1E2 281.2420 2.0E2 504.3128 1.7E2 END IONS BEGIN IONS FEATURE_ID=550 PEPMASS=319.2279 SCANS=550 RTINSECONDS=2263.144 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 96.9576 1.5E2 99.0046 1.9E2 235.1593 1.2E2 319.2257 5.9E3 320.2265 1.5E3 320.3701 1.1E2 322.2132 1.1E2 END IONS BEGIN IONS FEATURE_ID=552 PEPMASS=339.2532 SCANS=552 RTINSECONDS=2278.085 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 61.0223 1.6E2 163.0603 1.2E2 275.4777 1.1E2 END IONS BEGIN IONS FEATURE_ID=553 PEPMASS=559.3110 SCANS=553 RTINSECONDS=2278.085 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 73.0317 1.7E2 78.9539 1.0E2 79.0514 2.7E2 131.0363 2.1E2 140.0604 1.2E2 253.0865 1.6E2 277.2150 1.1E3 278.2208 5.9E2 358.1174 2.3E2 END IONS BEGIN IONS FEATURE_ID=554 PEPMASS=540.3290 SCANS=554 RTINSECONDS=2280.329 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 96.9592 1.3E2 163.0628 2.8E2 242.0767 1.5E2 255.0931 1.9E2 255.2304 8.1E3 255.5608 1.6E2 256.2350 1.7E3 256.6407 1.1E2 273.1445 2.7E2 299.1675 1.3E2 317.0766 1.1E2 407.2357 1.0E2 435.2544 2.4E2 480.3062 2.5E3 480.4565 1.8E2 481.3115 1.2E3 481.5050 1.0E2 481.7580 1.4E2 482.3109 3.7E2 END IONS BEGIN IONS FEATURE_ID=555 PEPMASS=293.2110 SCANS=555 RTINSECONDS=2282.576 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 71.0139 2.4E2 96.9569 2.1E2 221.1546 1.9E2 END IONS BEGIN IONS FEATURE_ID=556 PEPMASS=653.3738 SCANS=556 RTINSECONDS=2282.576 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 73.0276 2.0E2 89.0252 5.0E2 120.0319 1.3E2 125.0344 1.2E2 135.0499 1.1E2 143.0339 2.0E2 162.0473 2.0E2 162.2557 1.7E2 171.0973 1.5E2 179.0561 2.9E2 237.4615 1.6E2 255.2292 4.0E2 339.2567 2.9E2 361.2694 1.8E2 375.1577 1.2E2 377.2333 1.1E2 397.1355 1.4E3 398.1459 1.5E2 415.1467 3.2E2 478.2913 1.1E2 581.2316 1.6E2 592.2757 1.1E2 594.4143 1.2E2 618.3899 2.1E2 653.3833 1.3E2 654.3862 1.5E2 655.3042 1.8E2 655.4457 4.4E2 656.3578 1.9E2 END IONS BEGIN IONS FEATURE_ID=559 PEPMASS=699.3792 SCANS=559 RTINSECONDS=2282.576 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0140 3.4E2 71.0307 1.0E2 85.0303 1.7E2 89.0255 1.2E3 89.0772 1.7E2 90.0326 1.2E2 101.0221 4.8E2 111.0130 2.7E2 113.0213 2.7E2 116.0360 1.1E2 119.0340 2.4E2 125.0254 3.2E2 134.2917 1.5E2 143.0373 1.2E2 161.0405 1.5E2 179.0411 1.4E2 185.0362 1.3E2 197.0412 1.2E2 207.0311 2.1E2 218.0775 1.0E2 255.2323 1.7E3 256.2335 2.0E2 257.2501 1.1E2 305.0918 1.4E2 379.1274 1.2E2 397.1384 2.7E2 398.1242 3.4E2 404.1625 1.2E2 415.1506 1.3E2 900.3993 1.1E2 END IONS BEGIN IONS FEATURE_ID=561 PEPMASS=407.2401 SCANS=561 RTINSECONDS=2287.11 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 6 (0 removed due to low quality, 4 removed due to low cosine). 71.0494 2.0E2 108.9894 1.1E2 123.1174 1.1E2 123.1249 1.6E2 127.0051 1.2E2 152.9930 2.3E2 168.1095 1.0E2 173.0889 1.2E2 249.0980 1.0E2 249.1752 1.6E2 250.1065 1.6E2 279.2398 1.5E2 289.1783 1.0E2 293.2189 1.0E2 339.2537 3.8E3 339.3339 1.0E2 339.3625 1.6E2 339.4214 1.1E2 340.2553 1.3E3 340.8042 1.2E2 341.2678 1.1E2 392.2468 1.3E2 409.2979 1.7E2 410.2485 2.1E2 411.2079 1.7E2 583.2523 2.0E2 664.7500 1.0E2 742.8421 1.1E2 864.1617 1.1E2 END IONS BEGIN IONS FEATURE_ID=563 PEPMASS=530.3004 SCANS=563 RTINSECONDS=2296.768 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 78.9558 2.6E2 79.0689 1.0E2 117.0489 1.5E2 127.0369 1.6E2 151.0750 1.5E2 168.0431 4.7E2 224.0653 5.4E2 224.0713 1.7E2 225.0731 3.5E2 226.0645 1.3E2 242.0776 1.3E2 242.0855 1.6E2 255.2313 9.9E3 255.3135 2.2E2 255.3762 3.2E2 256.2345 1.9E3 257.2361 1.1E2 257.2433 1.4E2 258.2340 1.3E2 426.0690 1.5E2 439.9537 1.1E2 480.0254 1.4E2 480.3060 3.7E3 480.5028 1.9E2 481.3117 1.4E3 481.4390 1.2E2 482.3173 3.6E2 482.3926 1.2E2 530.9711 1.1E2 531.9618 1.3E2 532.2543 2.9E2 574.6517 1.1E2 679.3774 1.1E2 END IONS BEGIN IONS FEATURE_ID=564 PEPMASS=540.3286 SCANS=564 RTINSECONDS=2296.768 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 78.9592 9.4E2 122.9860 1.5E2 152.9895 4.1E2 168.0329 2.3E2 224.0658 7.0E2 242.0764 2.1E2 252.7461 1.4E2 255.2312 8.6E3 255.8634 1.1E2 256.2379 2.0E3 257.2327 3.3E2 257.3312 1.6E2 END IONS BEGIN IONS FEATURE_ID=565 PEPMASS=608.3166 SCANS=565 RTINSECONDS=2296.768 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 112.9856 5.7E3 113.0397 2.8E2 113.0827 2.0E2 113.9901 3.4E2 114.9895 1.1E2 116.9302 3.3E2 127.0369 1.1E2 136.0531 1.1E2 142.5598 1.1E2 224.0649 1.1E2 225.0774 1.2E2 301.1161 2.2E2 335.3110 1.5E2 355.1836 1.2E2 372.2919 1.1E2 512.4942 1.4E2 608.2796 1.1E2 608.3360 1.2E2 610.2721 1.8E2 END IONS BEGIN IONS FEATURE_ID=568 PEPMASS=452.2767 SCANS=568 RTINSECONDS=2301.394 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 78.9575 1.1E3 78.9890 1.2E2 87.0060 1.2E2 108.9942 1.5E2 140.0102 3.9E2 174.2945 1.1E2 196.0386 7.3E2 196.0445 2.3E2 214.0537 1.3E2 255.1663 1.5E2 255.2306 7.4E3 255.3295 1.6E2 255.3776 1.2E2 256.2339 1.7E3 256.2967 2.0E2 257.2336 2.0E2 285.1098 2.6E2 328.2188 1.8E2 452.2784 1.1E3 452.3817 1.3E2 453.1861 1.2E2 453.2773 4.7E2 453.3600 1.1E2 454.2795 1.7E2 695.4090 2.0E2 END IONS BEGIN IONS FEATURE_ID=569 PEPMASS=291.1950 SCANS=569 RTINSECONDS=2303.719 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0523 3.2E2 97.0648 2.1E2 113.0937 1.2E2 114.1004 1.9E2 114.9857 1.0E2 137.0949 2.0E2 141.0888 6.5E2 183.1462 1.1E2 185.1186 1.8E2 196.1574 1.2E2 213.1506 1.2E2 221.1515 4.2E2 221.1964 2.6E2 222.1563 1.3E2 223.1721 1.3E2 236.1033 3.3E2 275.1981 2.5E2 291.1933 5.3E2 293.2053 5.3E2 294.1933 1.8E2 END IONS BEGIN IONS FEATURE_ID=570 PEPMASS=337.2370 SCANS=570 RTINSECONDS=2308.697 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 60.0145 1.2E2 65.9980 2.6E2 183.0061 1.3E2 END IONS BEGIN IONS FEATURE_ID=571 PEPMASS=293.2091 SCANS=571 RTINSECONDS=2313.41 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 69.0351 1.1E2 79.9590 2.7E2 96.9581 2.3E2 205.1160 2.3E2 221.1557 1.7E2 END IONS BEGIN IONS FEATURE_ID=572 PEPMASS=341.2684 SCANS=572 RTINSECONDS=2318.218 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 60.0172 2.5E2 61.0195 1.3E2 183.1413 1.7E2 263.2323 1.7E2 282.2589 1.9E2 298.2356 1.3E2 341.2703 5.2E2 342.2740 2.2E2 343.2704 4.4E2 800.6624 1.3E2 END IONS BEGIN IONS FEATURE_ID=573 PEPMASS=337.2368 SCANS=573 RTINSECONDS=2320.654 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.1511 1.3E2 139.1004 1.2E2 157.0568 1.2E2 275.2381 1.1E2 276.2284 1.4E2 629.0566 1.3E2 END IONS BEGIN IONS FEATURE_ID=574 PEPMASS=411.2734 SCANS=574 RTINSECONDS=2320.654 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 183.1481 1.3E2 576.1959 1.4E2 END IONS BEGIN IONS FEATURE_ID=575 PEPMASS=566.3443 SCANS=575 RTINSECONDS=2323.015 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 78.9575 2.0E2 93.7925 1.2E2 136.0512 1.4E2 146.9889 1.3E2 173.0421 2.7E2 194.0515 1.7E2 209.1532 2.3E2 224.0648 3.9E2 281.2454 4.7E3 282.2518 8.3E2 282.2988 1.8E2 284.2612 1.0E2 321.2416 1.0E2 506.3248 2.4E2 END IONS BEGIN IONS FEATURE_ID=576 PEPMASS=295.2267 SCANS=576 RTINSECONDS=2330.319 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 182.1251 2.0E2 183.1396 1.3E3 184.1403 2.4E2 195.1357 4.4E2 195.1821 1.0E2 199.2963 1.4E2 277.2165 6.1E2 278.2269 1.2E2 295.2248 6.8E2 295.3345 1.4E2 296.2278 5.1E2 297.1280 1.3E2 END IONS BEGIN IONS FEATURE_ID=578 PEPMASS=341.2681 SCANS=578 RTINSECONDS=2335.171 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 142.1307 2.7E2 155.1361 1.1E2 281.2720 1.2E2 341.2735 4.4E2 343.2708 3.7E2 412.5286 1.3E2 END IONS BEGIN IONS FEATURE_ID=579 PEPMASS=409.2563 SCANS=579 RTINSECONDS=2335.171 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 6 (0 removed due to low quality, 5 removed due to low cosine). 60.0174 3.8E2 108.9922 1.3E2 153.0903 1.2E2 180.1205 1.6E2 581.1640 1.4E2 END IONS BEGIN IONS FEATURE_ID=580 PEPMASS=705.5258 SCANS=580 RTINSECONDS=2335.171 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 4 (0 removed due to low quality, 1 removed due to low cosine). 71.0492 1.9E2 72.9906 1.4E2 83.0496 2.7E2 99.0256 1.9E2 111.0840 1.2E2 119.0342 2.1E2 125.0542 1.8E2 133.0266 1.2E2 135.0437 1.3E2 145.0758 1.0E2 152.9954 1.0E2 155.1500 1.3E2 157.0086 2.2E2 177.0811 2.5E2 179.1141 1.0E2 219.0931 1.2E2 228.1980 1.1E2 234.0708 1.5E2 236.9543 1.1E2 261.2550 1.0E2 269.0711 1.5E2 281.2446 1.6E2 298.2197 1.7E2 301.2113 1.9E2 303.2428 1.6E2 323.2561 1.8E2 323.2698 1.3E2 341.2681 5.3E3 341.3550 1.8E2 341.3912 1.4E2 341.4044 1.3E2 342.2631 4.0E2 342.2742 8.1E2 342.3634 1.1E2 342.6611 1.1E2 343.2653 2.5E2 361.2346 1.7E2 361.8871 1.2E2 363.2476 3.7E2 364.2490 1.4E2 364.2584 2.2E2 365.0439 1.2E2 381.2196 1.9E2 423.2663 1.6E2 424.2668 2.0E2 490.0748 1.2E2 516.4710 1.2E2 662.4349 1.4E2 689.3825 1.1E2 705.5241 2.8E3 705.6496 1.7E2 705.7187 1.5E2 705.7761 1.2E2 705.9085 1.0E2 706.5289 2.0E3 707.4037 8.2E2 707.5340 6.2E2 707.6831 1.1E2 708.2933 1.0E2 708.4051 5.0E2 708.5217 2.4E2 709.6230 1.1E2 END IONS BEGIN IONS FEATURE_ID=581 PEPMASS=371.2781 SCANS=581 RTINSECONDS=2342.611 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 60.0186 1.2E2 183.1317 2.2E2 256.2299 1.0E2 END IONS BEGIN IONS FEATURE_ID=583 PEPMASS=879.4932 SCANS=583 RTINSECONDS=2349.498 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 93.0346 1.8E2 125.0895 1.2E2 139.9941 2.2E2 299.1903 1.2E2 375.1859 1.1E2 479.3113 2.0E2 482.3615 1.6E2 656.3807 1.2E2 720.4432 1.7E2 751.4743 1.2E2 879.4944 3.7E3 879.6392 3.4E2 879.8135 1.9E2 880.2506 1.0E2 880.5056 1.4E3 880.6633 3.0E2 880.7646 2.0E2 881.4950 9.9E2 881.6201 3.4E2 881.7712 1.2E2 881.9548 1.3E2 882.5123 2.4E2 883.2071 1.7E2 883.3415 1.2E2 883.4927 1.9E2 END IONS BEGIN IONS FEATURE_ID=584 PEPMASS=339.2532 SCANS=584 RTINSECONDS=2354.255 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 60.0173 2.8E2 83.0482 2.2E2 123.0777 1.3E2 162.0097 1.2E2 235.2132 1.9E2 END IONS BEGIN IONS FEATURE_ID=585 PEPMASS=367.2834 SCANS=585 RTINSECONDS=2361.858 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 97.0648 2.2E2 151.1127 1.0E2 166.0787 1.7E2 195.1329 1.4E2 197.1453 1.5E2 233.2153 2.1E2 307.2579 2.3E2 349.2716 1.2E2 367.2828 8.5E2 369.2796 1.1E2 END IONS BEGIN IONS FEATURE_ID=586 PEPMASS=809.4507 SCANS=586 RTINSECONDS=2361.858 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 71.0120 2.1E2 81.0359 1.8E2 83.0520 2.0E2 89.0231 4.0E2 100.9336 1.1E2 101.0259 2.9E2 111.0825 1.0E3 112.0835 2.0E2 127.3069 1.4E2 173.0792 9.2E2 174.0838 1.3E2 175.0500 1.6E2 185.0388 1.3E2 235.0769 1.0E2 255.2314 4.3E2 397.1283 4.8E2 398.1241 2.4E2 429.0833 1.3E2 452.3638 1.2E2 501.0878 1.7E2 553.1933 1.1E2 555.2033 1.9E2 571.2229 3.8E2 715.3825 1.3E2 809.4539 1.2E3 809.9453 1.1E2 810.4444 6.8E2 810.6835 1.4E2 811.2614 1.1E2 811.4540 4.2E2 END IONS BEGIN IONS FEATURE_ID=587 PEPMASS=297.2419 SCANS=587 RTINSECONDS=2364.199 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 83.0154 1.8E2 127.0737 1.6E2 199.1269 2.6E2 279.2336 7.4E2 297.2416 1.6E3 297.3141 2.0E2 298.2534 2.8E2 299.2396 2.8E2 END IONS BEGIN IONS FEATURE_ID=589 PEPMASS=407.2406 SCANS=589 RTINSECONDS=2364.199 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 75.0076 1.3E2 108.9906 2.5E2 114.0510 2.8E2 181.0879 1.3E2 281.2761 1.1E2 295.2691 1.1E2 307.0861 1.1E2 339.2518 6.0E2 340.2516 3.0E2 361.2357 2.1E2 408.2857 1.6E2 409.2926 1.9E2 410.3598 6.8E2 END IONS BEGIN IONS FEATURE_ID=590 PEPMASS=355.2853 SCANS=590 RTINSECONDS=2374.043 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 85.0712 1.5E2 161.0224 1.3E2 264.0344 1.6E2 END IONS BEGIN IONS FEATURE_ID=591 PEPMASS=297.2432 SCANS=591 RTINSECONDS=2379.015 CHARGE=1- MSLEVEL=2 87.0092 1.1E2 127.1142 2.1E2 153.1311 1.6E2 171.1037 4.8E2 172.1018 1.2E2 185.1162 1.0E2 237.2332 1.4E2 238.2202 1.4E2 255.2383 1.7E2 279.2332 1.3E3 279.3175 1.1E2 279.3902 1.1E2 280.2380 2.3E2 297.2440 3.9E3 297.4437 1.2E2 298.2450 1.3E3 298.3210 1.7E2 298.4006 1.0E2 299.2535 2.3E2 299.3069 1.1E2 854.4182 1.3E2 END IONS BEGIN IONS FEATURE_ID=592 PEPMASS=377.2454 SCANS=592 RTINSECONDS=2386.332 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 96.9555 1.0E2 341.8106 2.8E2 END IONS BEGIN IONS FEATURE_ID=593 PEPMASS=823.4676 SCANS=593 RTINSECONDS=2386.332 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 71.0130 2.2E2 87.0080 3.1E2 89.0252 3.1E2 101.0230 2.4E2 110.5128 1.3E2 113.0285 1.3E2 119.0345 2.0E2 125.0224 2.8E2 125.0970 1.2E3 126.1008 1.4E2 139.0394 1.1E2 143.0316 2.8E2 167.0355 1.1E2 169.1042 1.3E2 187.0963 2.1E3 187.1851 1.0E2 188.1008 2.4E2 219.3306 1.1E2 221.0614 1.8E2 255.2310 1.2E3 256.2401 1.3E2 397.1298 8.3E2 398.1247 1.3E2 416.1314 1.2E2 567.2431 3.2E2 585.2423 5.2E2 586.2324 1.3E2 806.4511 1.9E2 823.4677 2.5E3 824.2667 1.1E2 824.4759 1.0E3 825.4965 3.9E2 826.4871 1.5E2 END IONS BEGIN IONS FEATURE_ID=595 PEPMASS=891.4572 SCANS=595 RTINSECONDS=2386.332 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine). 126.9975 1.5E2 136.2739 1.7E2 187.1058 1.5E2 209.0760 1.3E3 210.0784 2.1E2 341.3047 1.0E2 343.0511 1.2E2 415.1468 1.5E2 429.2759 1.2E2 589.2113 8.5E2 590.2212 1.5E2 607.2247 2.9E2 687.0869 1.3E2 715.3241 1.4E2 784.4872 1.3E2 823.4809 1.5E2 824.4605 1.8E2 830.9490 1.9E2 831.3832 1.4E2 845.4383 1.1E3 846.4676 8.7E2 847.4352 1.9E2 848.4345 1.5E2 855.5828 1.7E2 891.4958 5.6E2 891.7053 1.4E2 892.5851 4.1E2 893.4975 5.0E2 893.6752 1.8E2 894.4739 3.1E2 894.5930 2.6E2 894.6825 1.4E2 895.5088 2.9E2 END IONS nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000114720040325016472 0ustar rootroot nf_output/HMDB.mgf.tsv0000644000000000000000000000000114720040326013604 0ustar rootroot nf_output/RESPECT.mgf.tsv0000644000000000000000000000000114720040325014176 0ustar rootroot nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv0000644000000000000000000000000114720040326015614 0ustar rootroot nf_output/ECRFS_DB.mgf.tsv0000644000000000000000000000000114720040326014301 0ustar rootroot nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv0000644000000000000000000000000114720040325016166 0ustar rootroot nf_output/MMV_POSITIVE.mgf.tsv0000644000000000000000000000000114720040326015053 0ustar rootroot nf_output/GNPS-SUSPECTLIST.mgf.tsv0000644000000000000000000000000114720040342015457 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000000000000000000114720040326016304 0ustar rootroot nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv0000644000000000000000000000000114720040330016056 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000000000000000000114720040330022140 0ustar rootroot nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000114720040326014624 0ustar rootroot nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000000000000000000114720040327015644 0ustar rootroot nf_output/GNPS-IIMN-PROPOGATED.mgf.tsv0000644000000000000000000000000114720040325016034 0ustar rootroot nf_output/IQAMDB.mgf.tsv0000644000000000000000000000000114720040326014027 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv0000644000000000000000000000000114720040327017573 0ustar rootroot nf_output/GNPS-MSMLS.mgf.tsv0000644000000000000000000000000114720040325014531 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv0000644000000000000000000000000114720040326020307 0ustar rootroot nf_output/GNPS-LIBRARY.mgf.tsv0000644000000000000000000000000114720040331014737 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000114720040327017067 0ustar rootroot nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000000000000000000114720040327016024 0ustar rootroot nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000000000000000000114720040326014761 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv0000644000000000000000000000000114720040327016335 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000000000000000000114720040325022104 0ustar rootroot nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000114720040326015013 0ustar rootroot nf_output/MONA.mgf.tsv0000644000000000000000000000000114720040346013626 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000000000000000000114720040325020246 0ustar rootroot nf_output/library/0000755000000000000000000000000014720041721013241 5ustar rootrootnf_output/library/merged_results_with_gnps.tsv0000644000000000000000000024217714720041721021122 0ustar rootrootSpectrumID #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 CCMSLIB00012323714 331 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.98598 30610 0 1.10486 7 0.000396729 359.077 -1 temp/spectra_filtered.mgf331 1 rosmarinic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 359.077 360.085 1 N/A N/A O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 DOUMFZQKYFQNTF-WUTVXBCWSA-N 1 Negative MSNLIB-NEGATIVE 359.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012323714 CCMSLIB00012136839 309 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.976958 373230 0 86371.3 15 39.9975 503.086 -1 temp/spectra_filtered.mgf309 1 Suspect related to NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (predicted molecular formula SIRIUS: C21H20O12 / BUDDY: C23H20N4O3S2) with delta m/z -86.0 (putative explanation: Malonylation (reverse)|Serine analog (reverse); atomic difference: -3C,-2H,-3O|-3C,-5H,-1N,-2O) [M-H]- LC-ESI qTof Crude Pieter Dorrestein Wout Bittremieux [M-H]- 463.088 0.0 1 N/A N/A N/A InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1 - 86.000 Da N/A 4 Negative GNPS-SUSPECTLIST 463.088 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:CCMSLIB00012136839 CCMSLIB00005744388 256 spectra_filtered.mgf MASSBANK.mgf 0.970863 49050 0 69290.8 13 30.0083 463.086 -1 temp/spectra_filtered.mgf256 1 Massbank:PR306741 Quercetin-3-O-xyloside ESI qTof Isolated Massbank Massbank M-H 433.078 0.0 1 N/A N/A OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 N/A 3 Negative MASSBANK 433.078 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005744388 CCMSLIB00004694220 351 spectra_filtered.mgf MONA.mgf 0.963837 34220 0 100194.0 8 35.9774 395.054 -1 temp/spectra_filtered.mgf351 1 ROSMARINIC ACID N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003157 [M-H]- 359.077 0.0 1 N/A N/A O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ N/A 3 negative MONA 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-ZZXKWVIFSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004694220 CCMSLIB00004692297 361 spectra_filtered.mgf MONA.mgf 0.962115 17120 0 3.31457 8 0.00119019 359.076 -1 temp/spectra_filtered.mgf361 1 rosmarinic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001234 [M-H]- 359.077 0.0 1 N/A N/A O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 N/A 3 negative MONA 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692297 CCMSLIB00005739911 306 spectra_filtered.mgf MASSBANK.mgf 0.961388 34550 0 71954.5 7 30.011 447.094 -1 temp/spectra_filtered.mgf306 1 Massbank:PR306908 Kaempferol-3-O-arabinoside ESI qTof Isolated Massbank Massbank M-H 417.083 0.0 1 N/A N/A OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2 N/A 3 Negative MASSBANK 417.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O10 RNVUDWOQYYWXBJ-UHFFFAOYSA-N RNVUDWOQYYWXBJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739911 CCMSLIB00004683731 301 spectra_filtered.mgf SUMNER.mgf 0.960976 19240 0 6.68931 8 0.00299072 447.093 -1 temp/spectra_filtered.mgf301 1 Kaempferol-3-O-glucoside - 50eV LC-ESI impact HD Isolated Sumner Sumner M-H 447.09 0.0 1 480-10-4 N/A c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 N/A 3 Negative SUMNER 447.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O11 JPUKWEQWGBDDQB-QSOFNFLRSA-N JPUKWEQWGBDDQB Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004683731 CCMSLIB00005741478 502 spectra_filtered.mgf MASSBANK.mgf 0.960476 25890 0 292434.0 11 126.068 557.166 -1 temp/spectra_filtered.mgf502 1 Massbank:PR306139 Kaempferol-3-O-rhamnoside ESI qTof Isolated Massbank Massbank M-H 431.098 0.0 1 N/A N/A CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3 N/A 3 Negative MASSBANK 431.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O10 SOSLMHZOJATCCP-UHFFFAOYSA-N SOSLMHZOJATCCP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005741478 CCMSLIB00004679291 288 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.959943 12080 0 22.5928 10 0.0101013 447.093 -1 temp/spectra_filtered.mgf288 1 Astragalin LC-ESI qTof Isolated Sang Hyun Sung Kyo Bin Kang M-H 447.103 448.101 1 480-10-4 5282102 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 1 Negative GNPS-LIBRARY 447.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O11 JPUKWEQWGBDDQB-QSOFNFLRSA-N JPUKWEQWGBDDQB Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679291 CCMSLIB00005744540 313 spectra_filtered.mgf MASSBANK.mgf 0.955363 30220 0 228134.0 12 101.997 549.09 -1 temp/spectra_filtered.mgf313 1 Massbank:PR305671 Quercetin-3-O-rhamnoside ESI qTof Isolated Massbank Massbank M-H 447.093 0.0 1 N/A N/A CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 N/A 3 Negative MASSBANK 447.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O11 OXGUCUVFOIWWQJ-UHFFFAOYSA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005744540 CCMSLIB00005746332 147 spectra_filtered.mgf MASSBANK.mgf 0.953099 68770 0 11265.9 5 2.017 177.018 -1 temp/spectra_filtered.mgf147 1 Massbank:PR307093 trans-Caffeic acid ESI qTof Isolated Massbank Massbank M-H 179.035 0.0 1 N/A N/A OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) N/A 3 Negative MASSBANK 179.035 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-UHFFFAOYSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746332 CCMSLIB00004706165 487 spectra_filtered.mgf MONA.mgf 0.952936 9420 0 259923.0 8 112.052 543.15 -1 temp/spectra_filtered.mgf487 1 afzelin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015102 [M-H]- 431.098 0.0 1 N/A N/A C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 N/A 3 negative MONA 431.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O10 SOSLMHZOJATCCP-AEIZVZFYSA-N SOSLMHZOJATCCP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706165 CCMSLIB00000578096 97 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.949864 5040 0 6.3106 5 0.00120544 191.02 -1 temp/spectra_filtered.mgf97 1 CITRATE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M-H 191.019 192.027 0 77-92-9 311 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) N/A 1 Negative GNPS-EMBL-MCF 191.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578096 CCMSLIB00010123259 373 spectra_filtered.mgf BERKELEY-LAB.mgf 0.949677 53550 0 100189.0 7 35.9757 395.053 -1 temp/spectra_filtered.mgf373 1 rosmarinic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 359.077 0.0 1 N/A N/A O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O """InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1""" N/A 3 Negative BERKELEY-LAB 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-UHFFFAOYSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123259 CCMSLIB00012323714 356 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.949449 54380 0 2.20971 6 0.000793457 359.078 -1 temp/spectra_filtered.mgf356 1 rosmarinic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 359.077 360.085 1 N/A N/A O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 DOUMFZQKYFQNTF-WUTVXBCWSA-N 1 Negative MSNLIB-NEGATIVE 359.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012323714 CCMSLIB00004706324 385 spectra_filtered.mgf MONA.mgf 0.943278 33250 0 101251.0 7 60.0572 533.094 -1 temp/spectra_filtered.mgf385 1 kaempferol-3-O-rutinoside N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015261 [M-H]- 593.151 0.0 1 N/A N/A CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 N/A 3 negative MONA 593.151 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H30O15 RTATXGUCZHCSNG-UHFFFAOYSA-N RTATXGUCZHCSNG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706324 CCMSLIB00012079507 311 spectra_filtered.mgf PHENOLICSDB.mgf 0.942903 14250 0 90720.5 12 42.0116 505.1 -1 temp/spectra_filtered.mgf311 1 Isoquercitroside 40eV LC-ESI qTof Commercial Jessica Cooperstone DOI:10.5281/zenodo.8475 M-H 463.088 464.095 1 N/A N/A OC1=CC(O)=C(C(C(O[C@@H]2O[C@@]([C@H](O)CO)([H])[C@H](O)[C@H]2O)=C(C3=CC=C(O)C(O)=C3)O4)=O)C4=C1 OPJZLUXFQFQYAI-GNPVFZCLSA-N N/A 1 Negative PHENOLICSDB 463.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O12 OPJZLUXFQFQYAI-GNPVFZCLSA-N OPJZLUXFQFQYAI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079507 CCMSLIB00005738296 151 spectra_filtered.mgf MASSBANK.mgf 0.942061 930 0 10.0569 5 0.00180054 179.033 -1 temp/spectra_filtered.mgf151 1 Massbank:RP016713 Caffeic acid|(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid ESI qTof Isolated Massbank Massbank M-H 179.035 0.0 1 331-39-5 N/A O=C(O)\C=C\c1cc(O)c(O)cc1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ N/A 3 Negative MASSBANK 179.035 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738296 CCMSLIB00012725655 366 spectra_filtered.mgf LEAFBOT.mgf 0.941599 30600 0 1002810.0 8 360.085 719.162 -1 temp/spectra_filtered.mgf366 1 Rosmarinic acid ESI Orbitrap Commercial Kellogg Josh Kellogg M-H 359.077 360.085 -1 20283-92-5 5281792 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N N/A 1 Negative LEAFBOT 359.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012725655 CCMSLIB00005739286 349 spectra_filtered.mgf MASSBANK.mgf 0.941047 108200 0 997206.0 7 358.074 717.151 -1 temp/spectra_filtered.mgf349 1 Massbank:PR305746 Rosmarinic acid ESI qTof Isolated Massbank Massbank M-H 359.077 0.0 1 N/A N/A OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) N/A 3 Negative MASSBANK 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-UHFFFAOYSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739286 CCMSLIB00011430275 304 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.940563 19070 0 185708.0 9 85.9994 549.088 -1 temp/spectra_filtered.mgf304 1 isoquercetin LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M-H 463.089 464.095 1 482-35-9 5280804 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-N 3 Negative GNPS-LIBRARY 463.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O12 OVSQVDMCBVZWGM-QSOFNFLRSA-N OVSQVDMCBVZWGM Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011430275 CCMSLIB00012316145 407 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.939217 10260 0 81906.5 11 43.9923 493.112 -1 temp/spectra_filtered.mgf407 1 Lithospermic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 537.104 538.111 1 N/A N/A O=C(/C=C/c1c2c(c(O)cc1)O[C@H](c1cc(O)c(O)cc1)[C@H]2C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1 UJZQBMQZMKFSRV-RGKBJLTCSA-N 1 Negative MSNLIB-NEGATIVE 537.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H22O12 UJZQBMQZMKFSRV-RGKBJLTCSA-N UJZQBMQZMKFSRV N/A N/A N/A Lignans Neolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012316145 CCMSLIB00005741560 411 spectra_filtered.mgf MASSBANK.mgf 0.937876 12740 0 93965.7 9 42.0114 489.104 -1 temp/spectra_filtered.mgf411 1 Massbank:PR305461 Kaempferol-3-O-glucoside ESI qTof Isolated Massbank Massbank M-H 447.093 0.0 1 N/A N/A OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 N/A 3 Negative MASSBANK 447.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O11 JPUKWEQWGBDDQB-UHFFFAOYSA-N JPUKWEQWGBDDQB Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005741560 CCMSLIB00012403769 416 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.937731 11030 0 93964.1 7 42.0107 489.104 -1 temp/spectra_filtered.mgf416 1 Trifolin ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 447.093 448.101 1 N/A N/A O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-DTGCRPNFSA-N 1 Negative MSNLIB-NEGATIVE 447.093 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O11 JPUKWEQWGBDDQB-DTGCRPNFSA-N JPUKWEQWGBDDQB Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012403769 CCMSLIB00005778039 517 spectra_filtered.mgf MASSBANK.mgf 0.93458 9200 0 324943.0 7 140.082 571.18 -1 temp/spectra_filtered.mgf517 1 Massbank:FIO00766 Afzelin ESI qTof Isolated Massbank Massbank M-H 431.098 0.0 1 482-39-3 N/A Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 N/A 3 Negative MASSBANK 431.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O10 SOSLMHZOJATCCP-UHFFFAOYSA-N SOSLMHZOJATCCP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005778039 CCMSLIB00004702547 334 spectra_filtered.mgf MONA.mgf 0.93078 6140 0 326360.0 6 78.0115 161.023 -1 temp/spectra_filtered.mgf334 1 ALIZARIN N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF011484 [M-H]- 239.035 0.0 1 N/A N/A O=C1c2ccccc2C(=O)c2c1ccc(O)c2O InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H N/A 3 negative MONA 239.035 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H8O4 RGCKGOZRHPZPFP-UHFFFAOYSA-N RGCKGOZRHPZPFP Benzenoids Anthracenes Anthraquinones Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004702547 CCMSLIB00012836315 190 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.930538 1120 0 238318.0 5 51.0123 163.039 -1 temp/spectra_filtered.mgf190 1 3-phenoxypyridine-4-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 214.051 215.058 -1 N/A N/A O=C(O)c1c(Oc2ccccc2)cncc1 InChI=1S/C12H9NO3/c14-12(15)10-6-7-13-8-11(10)16-9-4-2-1-3-5-9/h1-8H,(H,14,15) FDQFTGXHOIXOCY-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 214.051 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H9NO3 FDQFTGXHOIXOCY-UHFFFAOYSA-N FDQFTGXHOIXOCY N/A N/A N/A Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012836315 CCMSLIB00005741478 422 spectra_filtered.mgf MASSBANK.mgf 0.928285 6220 0 134556.0 8 58.0066 489.105 -1 temp/spectra_filtered.mgf422 1 Massbank:PR306139 Kaempferol-3-O-rhamnoside ESI qTof Isolated Massbank Massbank M-H 431.098 0.0 1 N/A N/A CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3 N/A 3 Negative MASSBANK 431.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O10 SOSLMHZOJATCCP-UHFFFAOYSA-N SOSLMHZOJATCCP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005741478 CCMSLIB00012725655 258 spectra_filtered.mgf LEAFBOT.mgf 0.924286 16990 0 89188.7 7 32.0256 391.103 -1 temp/spectra_filtered.mgf258 1 Rosmarinic acid ESI Orbitrap Commercial Kellogg Josh Kellogg M-H 359.077 360.085 -1 20283-92-5 5281792 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N N/A 1 Negative LEAFBOT 359.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012725655 CCMSLIB00004706345 463 spectra_filtered.mgf MONA.mgf 0.920941 9230 0 131349.0 7 80.0105 529.135 -1 temp/spectra_filtered.mgf463 1 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015282 [M-H]- 609.146 0.0 1 N/A N/A O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 N/A 3 negative MONA 609.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H30O16 LKZDFKLGDGSGEO-UHFFFAOYSA-N LKZDFKLGDGSGEO Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706345 CCMSLIB00005745017 255 spectra_filtered.mgf MASSBANK.mgf 0.920684 13240 0 89188.9 7 32.0257 391.103 -1 temp/spectra_filtered.mgf255 1 Massbank:PR305759 Rosmarinic acid ESI qTof Isolated Massbank Massbank M-H 359.077 0.0 1 N/A N/A OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) N/A 3 Negative MASSBANK 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-UHFFFAOYSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005745017 CCMSLIB00012109883 446 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.919014 34600 0 199302.0 5 67.9796 409.069 -1 temp/spectra_filtered.mgf446 1 Suspect related to Isochlorogenic acid b (predicted molecular formula SIRIUS: unknown / BUDDY: C24H24O12) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C) [M-C9H6O3-H]- ESI Orbitrap Crude Pieter Dorrestein Wout Bittremieux [M-C9H6O3-H]- 341.089 0.0 1 N/A N/A N/A InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 - 12.000 Da N/A 4 Negative GNPS-SUSPECTLIST 341.089 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:CCMSLIB00012109883 CCMSLIB00012121159 352 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.918537 5270 0 32705.7 8 15.9965 505.1 -1 temp/spectra_filtered.mgf352 1 Suspect related to Massbank:PR309279 Flavone base + 4O, O-MalonylHex (predicted molecular formula SIRIUS: C23H22O12 / BUDDY: C25H22N4O3S2) with delta m/z -43.99 (putative explanation: Asp->Ala substitution|Decarboxylation; atomic difference: -1C,-2O|-1C,-2O) [M-H]- ESI qTof Crude Pieter Dorrestein Wout Bittremieux [M-H]- 489.104 0.0 1 N/A N/A N/A 1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30) - 43.990 Da N/A 4 Negative GNPS-SUSPECTLIST 489.104 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:CCMSLIB00012121159 CCMSLIB00012163583 20 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.918261 4660 0 541816.0 5 136.038 387.115 -1 temp/spectra_filtered.mgf20 1 Suspect related to Volemitol (predicted molecular formula SIRIUS: C9H16O8 / BUDDY: C9H16O8) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M-H]- LC-ESI Orbitrap Crude Pieter Dorrestein Wout Bittremieux [M-H]- 251.077 0.0 1 N/A N/A N/A InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1 + 39.994 Da N/A 4 Negative GNPS-SUSPECTLIST 251.077 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:CCMSLIB00012163583 CCMSLIB00012131742 434 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.917537 20760 0 68542.7 18 46.0018 717.143 -1 temp/spectra_filtered.mgf434 1 Suspect related to NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (predicted molecular formula SIRIUS: C35H28O14 / BUDDY: C29H32N6O7S3) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M-H]- LC-ESI qTof Crude Pieter Dorrestein Wout Bittremieux [M-H]- 671.141 0.0 1 N/A N/A N/A InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1 - 46.005 Da N/A 4 Negative GNPS-SUSPECTLIST 671.141 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:CCMSLIB00012131742 CCMSLIB00012411033 325 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.91596 39540 0 1.78227 12 0.00128174 719.161 -1 temp/spectra_filtered.mgf325 1 Sagerinic acid ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 719.162 720.169 1 N/A N/A O=C(O)C(Cc1cc(O)c(O)cc1)OC(=O)C1C(C(=O)OC(Cc2cc(O)c(O)cc2)C(=O)O)C(c2cc(O)c(O)cc2)C1c1cc(O)c(O)cc1 InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48) SUYLTDFWHNXGDX-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 719.162 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H32O16 SUYLTDFWHNXGDX-UHFFFAOYSA-N SUYLTDFWHNXGDX N/A N/A N/A Lignans Neolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012411033 CCMSLIB00012725655 340 spectra_filtered.mgf LEAFBOT.mgf 0.914859 27370 0 1002810.0 6 360.086 719.163 -1 temp/spectra_filtered.mgf340 1 Rosmarinic acid ESI Orbitrap Commercial Kellogg Josh Kellogg M-H 359.077 360.085 -1 20283-92-5 5281792 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N N/A 1 Negative LEAFBOT 359.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012725655 CCMSLIB00012147277 563 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.90468 20800 0 6.79058 8 0.00360107 530.3 -1 temp/spectra_filtered.mgf563 1 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C25H46N3O7P / BUDDY: C30H46NO5P) with delta m/z 78.017 (putative explanation: unspecified; atomic difference: 1C,4H,1N,3O) [M-H]- ESI Orbitrap Crude Pieter Dorrestein Wout Bittremieux [M-H]- 530.304 0.0 1 N/A N/A N/A N/A N/A 4 Negative GNPS-SUSPECTLIST 530.304 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:CCMSLIB00012147277 CCMSLIB00005747111 90 spectra_filtered.mgf MASSBANK.mgf 0.903329 34320 0 7017.27 5 2.05002 290.089 -1 temp/spectra_filtered.mgf90 1 Massbank:PR309145 N-Fructosyl isoleucine ESI qTof Isolated Massbank Massbank M-H 292.139 0.0 1 N/A N/A O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC 1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) N/A 3 Negative MASSBANK 292.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H23NO7 VYGRYVGDPYFVCA-UHFFFAOYSA-N VYGRYVGDPYFVCA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747111 CCMSLIB00004683375 549 spectra_filtered.mgf SUMNER.mgf 0.902187 6540 0 2.16311 4 0.0012207 564.33 -1 temp/spectra_filtered.mgf549 1 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV LC-ESI impact HD Isolated Sumner Sumner M-H 564.329 0.0 1 N/A N/A C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 N/A 3 Negative SUMNER 564.329 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A SPJFYYJXNPEZDW-FTJOPAKQSA-N SPJFYYJXNPEZDW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004683375 CCMSLIB00004698575 484 spectra_filtered.mgf MONA.mgf 0.901042 17210 0 233064.0 5 106.072 349.048 -1 temp/spectra_filtered.mgf484 1 apiosylskimmin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF007512 [M-H]- 455.12 0.0 1 N/A N/A O=c1ccc2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1 N/A 3 negative MONA 455.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24O12 SXPBJYHKMRWZNA-ZITSYKRSSA-N SXPBJYHKMRWZNA Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004698575 CCMSLIB00004683375 564 spectra_filtered.mgf SUMNER.mgf 0.900579 13730 0 42529.0 4 24.0004 540.329 -1 temp/spectra_filtered.mgf564 1 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV LC-ESI impact HD Isolated Sumner Sumner M-H 564.329 0.0 1 N/A N/A C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 N/A 3 Negative SUMNER 564.329 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A SPJFYYJXNPEZDW-FTJOPAKQSA-N SPJFYYJXNPEZDW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004683375 CCMSLIB00004683554 397 spectra_filtered.mgf SUMNER.mgf 0.896205 12240 0 101180.0 6 60.0097 533.09 -1 temp/spectra_filtered.mgf397 1 Tiliroside - 50eV LC-ESI impact HD Isolated Sumner Sumner M-H 593.1 0.0 1 22153-44-2 N/A c1cc(ccc1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(cc5)O)O)O)O)O)O)O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 N/A 3 Negative SUMNER 593.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H26O13 DVGGLGXQSFURLP-VWMSDXGPSA-N DVGGLGXQSFURLP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004683554 CCMSLIB00012433513 292 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.895488 14360 0 274316.0 4 82.0417 381.119 -1 temp/spectra_filtered.mgf292 1 4-Hydroxybenzoic acid glucoside ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 299.077 300.085 1 N/A N/A O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19) XSSDYIMYZONMBL-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 299.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16O8 XSSDYIMYZONMBL-UHFFFAOYSA-N XSSDYIMYZONMBL Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012433513 CCMSLIB00005739575 396 spectra_filtered.mgf MASSBANK.mgf 0.895248 12120 0 7.89998 7 0.00421143 533.089 -1 temp/spectra_filtered.mgf396 1 Massbank:PR309279 Flavone base + 4O, O-MalonylHex ESI qTof Isolated Massbank Massbank M-H 533.093 0.0 1 N/A N/A O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C=3C=CC(O)=C(O)C=3)C(O)C(O)C4(O) 1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30) N/A 3 Negative MASSBANK 533.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H22O14 RNDGJCZQVKFBPI-UHFFFAOYSA-N RNDGJCZQVKFBPI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739575 CCMSLIB00004684106 294 spectra_filtered.mgf SUMNER.mgf 0.893952 2110 0 255.446 4 0.0493011 193.049 -1 temp/spectra_filtered.mgf294 1 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) - 50eV LC-ESI impact HD Isolated Sumner Sumner M-H 193.0 0.0 1 537-73-5 N/A COc1ccc(cc1O)/C=C/C(=O)O InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ N/A 3 Negative SUMNER 193.0 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 QURCVMIEKCOAJU-HWKANZROSA-N QURCVMIEKCOAJU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684106 CCMSLIB00000222158 303 spectra_filtered.mgf RESPECT.mgf 0.89334 20140 0 90718.4 8 42.0106 505.099 -1 temp/spectra_filtered.mgf303 1 ReSpect:PT204650 Quercetin-3-O-beta-D-galactoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galact ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 463.088 0.0 1 482-36-0 N/A C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 N/A 3 Positive RESPECT 463.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O12 OVSQVDMCBVZWGM-UHFFFAOYSA-N OVSQVDMCBVZWGM Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222158 CCMSLIB00012410992 449 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.892762 8160 0 0.581193 12 0.000183105 315.051 -1 temp/spectra_filtered.mgf449 1 3-O-Methylquercetin ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 315.051 316.058 1 N/A N/A COc1c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c2c1=O InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 WEPBGSIAWZTEJR-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 315.051 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H12O7 WEPBGSIAWZTEJR-UHFFFAOYSA-N WEPBGSIAWZTEJR Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012410992 CCMSLIB00012426776 277 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.886928 32850 0 58646.5 4 20.0036 361.092 -1 temp/spectra_filtered.mgf277 1 Caffeic acid 3-glucoside ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 341.088 342.095 1 N/A N/A O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 QOPSZFXPZWQLOG-VHCZEJTMSA-N 1 Negative MSNLIB-NEGATIVE 341.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18O9 QOPSZFXPZWQLOG-VHCZEJTMSA-N QOPSZFXPZWQLOG Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012426776 CCMSLIB00012404535 400 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.885194 7720 0 81905.9 11 43.992 493.112 -1 temp/spectra_filtered.mgf400 1 MEGxp0_000480 ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 537.104 538.111 1 N/A N/A O=C(O)/C=C/c1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)OC(Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(35)36)38-27(37)23-22-13(4-8-21(33)34)2-7-17(30)25(22)39-24(23)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,33,34)(H,35,36)/b8-4+ HHKGQYGYEDKXNE-XBXARRHUSA-N 1 Negative MSNLIB-NEGATIVE 537.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H22O12 HHKGQYGYEDKXNE-XBXARRHUSA-N HHKGQYGYEDKXNE N/A N/A N/A Lignans Neolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012404535 CCMSLIB00004692822 84 spectra_filtered.mgf MONA.mgf 0.884691 7160 0 359534.0 5 188.089 335.057 -1 temp/spectra_filtered.mgf84 1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001759 [M-H]- 523.146 0.0 1 N/A N/A O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 InChI=1S/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 N/A 3 negative MONA 523.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H28O13 GDCHGVOUTCXBSI-JALRXJJFSA-N GDCHGVOUTCXBSI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Meroterpenoids Meromonoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692822 CCMSLIB00003138496 568 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.881213 13250 0 54396.0 5 26.0173 452.277 -1 temp/spectra_filtered.mgf568 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M-H 478.294 0.0 1 89576294 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 478.294 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:CCMSLIB00003138496 CCMSLIB00012152565 38 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.879618 23560 0 360813.0 5 156.998 278.125 -1 temp/spectra_filtered.mgf38 1 Suspect related to Spectral Match to Delphinidin 3-O-glucoside cation from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: C24H22N2O2S2) with delta m/z -29.975 (putative explanation: Glu->Val substitution|Reduction of nitro to amide; atomic difference: 2H,-2O|2O,-2H) [M]+ ESI qTof Crude Pieter Dorrestein Wout Bittremieux [M]+ 435.123 0.0 1 N/A N/A N/A N/A N/A 4 Positive GNPS-SUSPECTLIST 435.123 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:CCMSLIB00012152565 CCMSLIB00004683375 575 spectra_filtered.mgf SUMNER.mgf 0.878565 7800 0 3571.18 4 2.01532 566.344 -1 temp/spectra_filtered.mgf575 1 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV LC-ESI impact HD Isolated Sumner Sumner M-H 564.329 0.0 1 N/A N/A C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 N/A 3 Negative SUMNER 564.329 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A SPJFYYJXNPEZDW-FTJOPAKQSA-N SPJFYYJXNPEZDW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004683375 CCMSLIB00012349709 17 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.878062 2390 0 687500.0 4 750.448 341.112 -1 temp/spectra_filtered.mgf17 1 Gypenoside XLIX ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+FA]- 1091.56 1046.57 1 N/A N/A CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 AFEVCSJFNQWWDF-AZFNEDKCSA-N 1 Negative MSNLIB-NEGATIVE 1091.56 UPDATE-SINGLE-ANNOTATED-GOLD Gold C52H86O21 AFEVCSJFNQWWDF-AZFNEDKCSA-N AFEVCSJFNQWWDF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Dammarane and Protostane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012349709 CCMSLIB00004714875 482 spectra_filtered.mgf MONA.mgf 0.876098 22310 0 90009.4 7 67.9755 687.229 -1 temp/spectra_filtered.mgf482 1 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF023812 [M-H]- 755.204 0.0 1 N/A N/A C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21?,23-,24-,25+,26?,27+,29+,31+,32-,33-/m0/s1 N/A 3 negative MONA 755.204 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H40O20 MFIXKYXSBNIMPX-PMLYRHIJSA-N MFIXKYXSBNIMPX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004714875 CCMSLIB00005747460 494 spectra_filtered.mgf MASSBANK.mgf 0.875551 15540 0 331113.0 8 148.038 299.055 -1 temp/spectra_filtered.mgf494 1 Massbank:PR305519 Kaempferol-3-O-glucoside ESI qTof Isolated Massbank Massbank M-H 447.093 0.0 1 N/A N/A OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 N/A 3 Negative MASSBANK 447.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O11 JPUKWEQWGBDDQB-UHFFFAOYSA-N JPUKWEQWGBDDQB Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747460 CCMSLIB00011906742 2 spectra_filtered.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0.874488 2460 0 684508.0 4 492.435 226.965 -1 temp/spectra_filtered.mgf2 1 Bafilomycin Cl ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M-H 719.4 720.409 -1 N/A N/A CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)O)O)O)OC)C InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41) N/A 1 Negative TUEBINGEN-NATURAL-PRODUCT-COLLECTION 719.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C39H60O12 WUDBXVQNMOTFEE-UHFFFAOYSA-N WUDBXVQNMOTFEE N/A N/A N/A Macrolides Bafilomycins Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906742 CCMSLIB00004715357 538 spectra_filtered.mgf MONA.mgf 0.873926 12800 0 585448.0 12 442.132 313.072 -1 temp/spectra_filtered.mgf538 1 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF024294 [M-H]- 755.204 0.0 1 N/A N/A C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)53-30-25(44)21(40)17(9-35)51-33(30)52-29-22(41)18-14(37)6-13(48-32-27(46)24(43)20(39)16(8-34)50-32)7-15(18)49-28(29)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16?,17?,19-,20?,21?,23+,24?,25?,26+,27?,30?,31-,32?,33?/m0/s1 N/A 3 negative MONA 755.204 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H40O20 IYFMBSVAOKIIHT-FENIPWANSA-N IYFMBSVAOKIIHT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004715357 CCMSLIB00005746454 261 spectra_filtered.mgf MASSBANK.mgf 0.873712 17600 0 26261.4 9 15.997 593.149 -1 temp/spectra_filtered.mgf261 1 Massbank:PR307129 Kaempferol 3-O-sophoroside ESI qTof Isolated Massbank Massbank M-H 609.146 0.0 1 N/A N/A OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 N/A 3 Negative MASSBANK 609.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H30O16 LKZDFKLGDGSGEO-UHFFFAOYSA-N LKZDFKLGDGSGEO Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746454 CCMSLIB00004706345 438 spectra_filtered.mgf MONA.mgf 0.873008 5680 0 154361.0 7 94.0283 515.118 -1 temp/spectra_filtered.mgf438 1 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015282 [M-H]- 609.146 0.0 1 N/A N/A O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 N/A 3 negative MONA 609.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H30O16 LKZDFKLGDGSGEO-UHFFFAOYSA-N LKZDFKLGDGSGEO Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706345 CCMSLIB00004692823 237 spectra_filtered.mgf MONA.mgf 0.872344 6090 0 198890.0 4 104.049 419.097 -1 temp/spectra_filtered.mgf237 1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001760 [M-H]- 523.146 0.0 1 N/A N/A O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 InChI=1S/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 N/A 3 negative MONA 523.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H28O13 GDCHGVOUTCXBSI-JALRXJJFSA-N GDCHGVOUTCXBSI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Meroterpenoids Meromonoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692823 CCMSLIB00005778039 508 spectra_filtered.mgf MASSBANK.mgf 0.869543 13790 0 371266.0 7 160.052 591.15 -1 temp/spectra_filtered.mgf508 1 Massbank:FIO00766 Afzelin ESI qTof Isolated Massbank Massbank M-H 431.098 0.0 1 482-39-3 N/A Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 N/A 3 Negative MASSBANK 431.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O10 SOSLMHZOJATCCP-UHFFFAOYSA-N SOSLMHZOJATCCP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005778039 CCMSLIB00005747111 63 spectra_filtered.mgf MASSBANK.mgf 0.869302 21060 0 7019.99 4 2.05081 290.088 -1 temp/spectra_filtered.mgf63 1 Massbank:PR309145 N-Fructosyl isoleucine ESI qTof Isolated Massbank Massbank M-H 292.139 0.0 1 N/A N/A O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC 1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) N/A 3 Negative MASSBANK 292.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H23NO7 VYGRYVGDPYFVCA-UHFFFAOYSA-N VYGRYVGDPYFVCA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747111 CCMSLIB00005745775 290 spectra_filtered.mgf MASSBANK.mgf 0.867955 22880 0 249552.0 10 148.017 445.113 -1 temp/spectra_filtered.mgf290 1 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl ESI qTof Isolated Massbank Massbank M-H 593.13 0.0 1 N/A N/A OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 N/A 3 Negative MASSBANK 593.13 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H26O13 DVGGLGXQSFURLP-UHFFFAOYSA-N DVGGLGXQSFURLP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005745775 CCMSLIB00005739927 286 spectra_filtered.mgf MASSBANK.mgf 0.866655 10120 0 33.7523 10 0.0200195 593.15 -1 temp/spectra_filtered.mgf286 1 Massbank:PR306574 Kaempferol-3-O-glucoside-6''-p-coumaroyl ESI qTof Isolated Massbank Massbank M-H 593.13 0.0 1 N/A N/A OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 N/A 3 Negative MASSBANK 593.13 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H26O13 DVGGLGXQSFURLP-UHFFFAOYSA-N DVGGLGXQSFURLP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739927 CCMSLIB00010072705 554 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.866333 15950 0 248017.0 5 178.21 540.329 -1 temp/spectra_filtered.mgf554 1 PE(16:0/18:0); [M-H]- C39H77N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 718.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 718.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010072705 CCMSLIB00006684474 419 spectra_filtered.mgf MONA.mgf 0.864764 13010 0 44543.9 7 15.9947 343.082 -1 temp/spectra_filtered.mgf419 1 ROSMARINIC ACID ESI qTof isolated MoNA MoNA:MoNA034653 M-H 359.077 0.0 1 N/A N/A C1=C(/C=C/C(=O)O[C@H](CC2=CC=C(C(=C2)O)O)C(=O)O)C=C(C(=C1)O)O """InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1""" N/A 3 negative MONA 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684474 CCMSLIB00005745549 445 spectra_filtered.mgf MASSBANK.mgf 0.862505 8830 0 1083910.0 4 194.057 373.092 -1 temp/spectra_filtered.mgf445 1 Massbank:PR307103 trans-Caffeic acid ESI qTof Isolated Massbank Massbank M-H 179.035 0.0 1 N/A N/A OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) N/A 3 Negative MASSBANK 179.035 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-UHFFFAOYSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005745549 CCMSLIB00004706164 471 spectra_filtered.mgf MONA.mgf 0.861877 11870 0 408373.0 8 176.049 607.147 -1 temp/spectra_filtered.mgf471 1 afzelin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015101 [M-H]- 431.098 0.0 1 N/A N/A C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 N/A 3 negative MONA 431.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O10 SOSLMHZOJATCCP-AEIZVZFYSA-N SOSLMHZOJATCCP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706164 CCMSLIB00000845756 429 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf 0.859035 63950 0 2811.81 14 2.01648 715.13 -1 temp/spectra_filtered.mgf429 1 NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H 717.146 718.153 1 n/a n/a OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1 N/A 1 negative GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE 717.146 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H30O16 SNKFFCBZYFGCQN-FTNWOIIGSA-N SNKFFCBZYFGCQN N/A N/A N/A Lignans Neolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000845756 CCMSLIB00005745775 285 spectra_filtered.mgf MASSBANK.mgf 0.858114 76820 0 249552.0 10 148.017 445.113 -1 temp/spectra_filtered.mgf285 1 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl ESI qTof Isolated Massbank Massbank M-H 593.13 0.0 1 N/A N/A OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 N/A 3 Negative MASSBANK 593.13 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H26O13 DVGGLGXQSFURLP-UHFFFAOYSA-N DVGGLGXQSFURLP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005745775 CCMSLIB00004692397 391 spectra_filtered.mgf MONA.mgf 0.85567 7930 0 81901.7 11 43.9897 493.114 -1 temp/spectra_filtered.mgf391 1 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001334 [M-H]- 537.104 0.0 1 N/A N/A O=C(/C=C/c1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+ N/A 3 negative MONA 537.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H22O12 UJZQBMQZMKFSRV-XBXARRHUSA-N UJZQBMQZMKFSRV N/A N/A N/A Lignans Neolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692397 CCMSLIB00005720905 253 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.854925 27650 0 232424.0 4 105.81 561.057 -1 temp/spectra_filtered.mgf253 1 SLCA - Sulfolithocholic acid LC-ESI qTof Isolated Alesia Walker Alesia Walker M-H 455.247 455.247 -1 451489 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C AXDXVEYHEODSPN-HVATVPOCSA-N 3 Negative GNPS-LIBRARY 455.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O6S AXDXVEYHEODSPN-UHFFFAOYSA-N AXDXVEYHEODSPN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720905 CCMSLIB00005778054 178 spectra_filtered.mgf MASSBANK.mgf 0.854841 11190 0 34535.5 7 15.993 479.081 -1 temp/spectra_filtered.mgf178 1 Massbank:FIO00203 Myricitrin ESI qTof Isolated Massbank Massbank M-H 463.088 0.0 1 17912-87-7 N/A Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2 1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 N/A 3 Negative MASSBANK 463.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O12 DCYOADKBABEMIQ-OWMUPTOHSA-N DCYOADKBABEMIQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005778054 CCMSLIB00012314308 157 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.854372 4360 0 46977.7 6 11.9824 267.048 -1 temp/spectra_filtered.mgf157 1 Monobenzyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 255.066 256.074 1 N/A N/A O=C(O)c1ccccc1C(=O)OCc1ccccc1 InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) XIKIUQUXDNHBFR-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 255.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O4 XIKIUQUXDNHBFR-UHFFFAOYSA-N XIKIUQUXDNHBFR Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314308 CCMSLIB00005745714 483 spectra_filtered.mgf MASSBANK.mgf 0.852558 26030 0 748668.0 5 134.037 313.071 -1 temp/spectra_filtered.mgf483 1 Massbank:PR303049 7,8-Dihydroxycoumarin ESI qTof Isolated Massbank Massbank M+H 179.034 0.0 1 N/A N/A OC1=C(O)C2=C(C=CC(=O)O2)C=C1 1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H N/A 3 Positive MASSBANK 179.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O4 ATEFPOUAMCWAQS-UHFFFAOYSA-N ATEFPOUAMCWAQS Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005745714 CCMSLIB00012407815 415 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.852511 7490 0 77700.1 5 46.0879 547.063 -1 temp/spectra_filtered.mgf415 1 NCGC00384730-01 ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 593.151 594.158 1 N/A N/A C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15?,17-,18?,20+,21?,22+,25?,26-,27?/m0/s1 OHOBPOYHROOXEI-KZIQXMFJSA-N 1 Negative MSNLIB-NEGATIVE 593.151 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O15 OHOBPOYHROOXEI-KZIQXMFJSA-N OHOBPOYHROOXEI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012407815 CCMSLIB00004697368 181 spectra_filtered.mgf MONA.mgf 0.851793 5460 0 166210.0 4 56.0282 281.065 -1 temp/spectra_filtered.mgf181 1 (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF006305 [M-H]- 337.093 0.0 1 N/A N/A O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 N/A 3 negative MONA 337.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H18O8 BMRSEYFENKXDIS-QHAYPTCMSA-N BMRSEYFENKXDIS Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004697368 CCMSLIB00012426776 473 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.849915 26170 0 281556.0 4 96.0354 437.123 -1 temp/spectra_filtered.mgf473 1 Caffeic acid 3-glucoside ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 341.088 342.095 1 N/A N/A O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 QOPSZFXPZWQLOG-VHCZEJTMSA-N 1 Negative MSNLIB-NEGATIVE 341.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18O9 QOPSZFXPZWQLOG-VHCZEJTMSA-N QOPSZFXPZWQLOG Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012426776 CCMSLIB00005740974 225 spectra_filtered.mgf MASSBANK.mgf 0.848628 9100 0 23599.1 8 14.0438 609.144 -1 temp/spectra_filtered.mgf225 1 Massbank:PR040167 quercetin-3-O-arabinoglucoside|Peltatoside|Quer_3_Ara|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychro ESI qTof Isolated Massbank Massbank M+H 595.1 0.0 1 23284-18-6 N/A c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O 1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 N/A 3 Negative MASSBANK 595.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H28O16 YNMFDPCLPIMRFD-UHFFFAOYSA-N YNMFDPCLPIMRFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005740974 CCMSLIB00011431680 326 spectra_filtered.mgf LEAFBOT.mgf 0.847442 10610 0 1.5647 7 0.00115967 741.143 -1 temp/spectra_filtered.mgf326 1 ROSMARINIC_ACID ESI Orbitrap Commercial Cech Vicky & Victoria 2M-2H+Na 741.144 360.085 -1 20283-92-5 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) N/A 1 Negative LEAFBOT 741.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H16O8 DOUMFZQKYFQNTF-UHFFFAOYSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011431680 CCMSLIB00004692297 455 spectra_filtered.mgf MONA.mgf 0.846478 26280 0 679784.0 9 244.095 603.172 -1 temp/spectra_filtered.mgf455 1 rosmarinic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001234 [M-H]- 359.077 0.0 1 N/A N/A O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 N/A 3 negative MONA 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692297 CCMSLIB00005720905 244 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.842952 26620 0 232424.0 4 105.81 561.057 -1 temp/spectra_filtered.mgf244 1 SLCA - Sulfolithocholic acid LC-ESI qTof Isolated Alesia Walker Alesia Walker M-H 455.247 455.247 -1 451489 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C AXDXVEYHEODSPN-HVATVPOCSA-N 3 Negative GNPS-LIBRARY 455.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O6S AXDXVEYHEODSPN-UHFFFAOYSA-N AXDXVEYHEODSPN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720905 CCMSLIB00006457643 272 spectra_filtered.mgf BMDMS-NP.mgf 0.839438 2520 0 361534.0 4 105.944 187.096 -1 temp/spectra_filtered.mgf272 1 Aloe emodin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+Na]+ 293.04 270.053 1 N/A N/A O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C(C=C13)CO InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 N/A 1 Positive BMDMS-NP 293.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O5 YDQWDHRMZQUTBA-UHFFFAOYSA-N YDQWDHRMZQUTBA Benzenoids Anthracenes Anthraquinones Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006457643 CCMSLIB00012404737 172 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.835701 9170 0 103619.0 6 32.0246 341.087 -1 temp/spectra_filtered.mgf172 1 feruloyl malate ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 309.062 310.069 1 N/A N/A COc1c(O)ccc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)c1 InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+ NZLXTWAEDURRNL-HWKANZROSA-N 1 Negative MSNLIB-NEGATIVE 309.062 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H14O8 NZLXTWAEDURRNL-HWKANZROSA-N NZLXTWAEDURRNL Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012404737 CCMSLIB00004706324 417 spectra_filtered.mgf MONA.mgf 0.833245 7000 0 33761.2 8 20.0255 573.125 -1 temp/spectra_filtered.mgf417 1 kaempferol-3-O-rutinoside N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015261 [M-H]- 593.151 0.0 1 N/A N/A CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 N/A 3 negative MONA 593.151 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H30O15 RTATXGUCZHCSNG-UHFFFAOYSA-N RTATXGUCZHCSNG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706324 CCMSLIB00000848110 515 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.832693 11920 0 78673.1 6 24.0004 329.065 -1 temp/spectra_filtered.mgf515 1 NCGC00385773-01!1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 305.065 304.058 1 n/a n/a COC1=C2OC3=C(C(=O)C2=C(O)C=C1)C(O)=CC(O)=C3OC InChI=1S/C15H12O7/c1-20-9-4-3-6(16)10-12(19)11-7(17)5-8(18)13(21-2)15(11)22-14(9)10/h3-5,16-18H,1-2H3 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 305.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O7 MXKGQHAVANZONW-UHFFFAOYSA-N MXKGQHAVANZONW Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000848110 CCMSLIB00005743792 412 spectra_filtered.mgf MASSBANK.mgf 0.831014 5910 0 281891.0 6 126.032 573.125 -1 temp/spectra_filtered.mgf412 1 Massbank:PR305448 Kaempferol-3-O-glucoside ESI qTof Isolated Massbank Massbank M-H 447.093 0.0 1 N/A N/A OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 N/A 3 Negative MASSBANK 447.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O11 JPUKWEQWGBDDQB-UHFFFAOYSA-N JPUKWEQWGBDDQB Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005743792 CCMSLIB00005740651 150 spectra_filtered.mgf MASSBANK.mgf 0.826359 10070 0 1106210.0 4 198.05 377.085 -1 temp/spectra_filtered.mgf150 1 Massbank:PR307117 trans-Caffeic acid ESI qTof Isolated Massbank Massbank M-H 179.035 0.0 1 N/A N/A OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) N/A 3 Negative MASSBANK 179.035 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-UHFFFAOYSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005740651 CCMSLIB00012335156 129 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.825947 10780 0 844122.0 4 216.145 472.204 -1 temp/spectra_filtered.mgf129 1 N-Acetyl-beta-D-galactosamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Cl]- 256.059 221.09 1 N/A N/A CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 OVRNDRQMDRJTHS-JAJWTYFOSA-N 1 Negative MSNLIB-NEGATIVE 256.059 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO6 OVRNDRQMDRJTHS-JAJWTYFOSA-N OVRNDRQMDRJTHS Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012335156 CCMSLIB00012403278 435 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.823487 8140 0 347962.0 4 278.101 521.129 -1 temp/spectra_filtered.mgf435 1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 799.23 800.237 1 N/A N/A COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(cc(O)c(OC)c3O)o2)c1 InChI=1S/C35H44O21/c1-10-19(38)24(43)27(46)33(51-10)50-9-17-21(40)26(45)32(56-34-28(47)25(44)20(39)11(2)52-34)35(54-17)55-31-23(42)18-16(8-14(37)30(49-4)22(18)41)53-29(31)12-5-6-13(36)15(7-12)48-3/h5-8,10-11,17,19-21,24-28,32-41,43-47H,9H2,1-4H3/t10-,11-,17+,19-,20-,21+,24+,25+,26-,27+,28+,32+,33+,34-,35-/m0/s1 SEYOLRVULPTURM-IQXADPPTSA-N 1 Negative MSNLIB-NEGATIVE 799.23 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H44O21 SEYOLRVULPTURM-IQXADPPTSA-N SEYOLRVULPTURM Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012403278 CCMSLIB00004709382 443 spectra_filtered.mgf MONA.mgf 0.821883 3660 0 187811.0 4 59.9269 259.154 -1 temp/spectra_filtered.mgf443 1 methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018319 [M+H]+ 319.081 0.0 1 N/A N/A COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O InChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3 N/A 3 positive MONA 319.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H14O7 MPAKYMOQGZITTQ-UHFFFAOYSA-N MPAKYMOQGZITTQ Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Methyl xanthones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004709382 CCMSLIB00005749394 472 spectra_filtered.mgf MASSBANK.mgf 0.817635 16710 0 128121.0 6 46.0053 313.072 -1 temp/spectra_filtered.mgf472 1 Massbank:PR305712 Rosmarinic acid ESI qTof Isolated Massbank Massbank M-H 359.077 0.0 1 N/A N/A OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) N/A 3 Negative MASSBANK 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-UHFFFAOYSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749394 CCMSLIB00012349709 66 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.81646 2250 0 654543.0 4 714.473 377.087 -1 temp/spectra_filtered.mgf66 1 Gypenoside XLIX ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+FA]- 1091.56 1046.57 1 N/A N/A CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 AFEVCSJFNQWWDF-AZFNEDKCSA-N 1 Negative MSNLIB-NEGATIVE 1091.56 UPDATE-SINGLE-ANNOTATED-GOLD Gold C52H86O21 AFEVCSJFNQWWDF-AZFNEDKCSA-N AFEVCSJFNQWWDF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Dammarane and Protostane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012349709 CCMSLIB00006684474 418 spectra_filtered.mgf MONA.mgf 0.815347 5500 0 44543.9 6 15.9947 343.082 -1 temp/spectra_filtered.mgf418 1 ROSMARINIC ACID ESI qTof isolated MoNA MoNA:MoNA034653 M-H 359.077 0.0 1 N/A N/A C1=C(/C=C/C(=O)O[C@H](CC2=CC=C(C(=C2)O)O)C(=O)O)C=C(C(=C1)O)O """InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1""" N/A 3 negative MONA 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684474 CCMSLIB00012163582 58 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.808822 2140 0 67042.1 6 14.0163 195.051 -1 temp/spectra_filtered.mgf58 1 Suspect related to Volemitol (predicted molecular formula SIRIUS: C7H14O7 / BUDDY: C7H14O7) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H]- LC-ESI Orbitrap Crude Pieter Dorrestein Wout Bittremieux [M-H]- 209.067 0.0 1 N/A N/A N/A InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1 - 2.016 Da N/A 4 Negative GNPS-SUSPECTLIST 209.067 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:CCMSLIB00012163582 CCMSLIB00005745775 298 spectra_filtered.mgf MASSBANK.mgf 0.808764 47430 0 249551.0 10 148.016 445.114 -1 temp/spectra_filtered.mgf298 1 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl ESI qTof Isolated Massbank Massbank M-H 593.13 0.0 1 N/A N/A OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 N/A 3 Negative MASSBANK 593.13 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H26O13 DVGGLGXQSFURLP-UHFFFAOYSA-N DVGGLGXQSFURLP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005745775 CCMSLIB00004692297 161 spectra_filtered.mgf MONA.mgf 0.807212 6260 0 50152.7 8 18.0087 377.086 -1 temp/spectra_filtered.mgf161 1 rosmarinic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001234 [M-H]- 359.077 0.0 1 N/A N/A O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 N/A 3 negative MONA 359.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N DOUMFZQKYFQNTF Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692297 CCMSLIB00004711942 241 spectra_filtered.mgf MONA.mgf 0.803723 13900 0 34516.6 7 17.9876 539.118 -1 temp/spectra_filtered.mgf241 1 salviaflaside N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF020879 [M-H]- 521.13 0.0 1 N/A N/A O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1 N/A 3 negative MONA 521.13 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H26O13 DSMWJDJWYGMEBO-PRFRQLEPSA-N DSMWJDJWYGMEBO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004711942 CCMSLIB00012838606 527 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.802223 7030 0 326093.0 5 72.0932 293.175 -1 temp/spectra_filtered.mgf527 1 8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 221.082 222.089 -1 N/A N/A CCOc1cccc2c1OCC(C(=O)O)C2 InChI=1S/C12H14O4/c1-2-15-10-5-3-4-8-6-9(12(13)14)7-16-11(8)10/h3-5,9H,2,6-7H2,1H3,(H,13,14) HXLKJFYRNADSBA-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 221.082 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O4 HXLKJFYRNADSBA-UHFFFAOYSA-N HXLKJFYRNADSBA Organoheterocyclic compounds Benzopyrans 1-benzopyrans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012838606 CCMSLIB00012147263 542 spectra_filtered.mgf GNPS-SUSPECTLIST.mgf 0.801584 8980 0 340228.0 6 162.045 638.329 -1 temp/spectra_filtered.mgf542 1 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C20H35N11O3 / BUDDY: C27H43NO4S) with delta m/z 24.007 (putative explanation: unspecified; atomic difference: unspecified) [M-H]- ESI Orbitrap Crude Pieter Dorrestein Wout Bittremieux [M-H]- 476.284 0.0 1 N/A N/A N/A N/A N/A 4 Negative GNPS-SUSPECTLIST 476.284 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:CCMSLIB00012147263 CCMSLIB00005740955 149 spectra_filtered.mgf MASSBANK.mgf 0.801439 22770 0 49312.5 4 16.0311 309.061 -1 temp/spectra_filtered.mgf149 1 Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) ESI qTof Isolated Massbank Massbank M-H 325.092 0.0 1 N/A N/A O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=CC=C(O)C=C2 1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2 N/A 3 Negative MASSBANK 325.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H18O8 DSNCQKUYZOSARM-UHFFFAOYSA-N DSNCQKUYZOSARM Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005740955 CCMSLIB00012404715 436 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.800427 30990 0 313276.0 7 224.033 491.097 -1 temp/spectra_filtered.mgf436 1 (R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid ESI Orbitrap Isolated Tomas Pluskal Corinna Brungs [M-H]- 715.13 716.138 1 N/A N/A O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1 KROVXXIIXUFKOO-NGJWAYPNSA-N 1 Negative MSNLIB-NEGATIVE 715.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H28O16 KROVXXIIXUFKOO-NGJWAYPNSA-N KROVXXIIXUFKOO N/A N/A N/A Lignans Neolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012404715 nf_output/networking/0000755000000000000000000000000014720041725013770 5ustar rootrootnf_output/networking/filtered_pairs.tsv0000644000000000000000000001557714720040342017533 0ustar rootrootCLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ 391 407 1 0.7912 0.003 400 407 1 0.8104 0.000 84 237 2 0.7204 -84.040 237 292 2 0.7422 37.979 220 245 3 0.772 -0.000 147 150 3 0.7599 -200.067 147 277 3 0.8522 -184.074 147 296 3 0.8048 -116.048 147 360 3 0.7048 -20.027 147 445 3 0.8293 -196.074 147 446 3 0.8213 -232.051 147 473 3 0.7841 -260.105 218 359 3 0.722 -15.999 224 359 3 0.7545 -18.014 246 359 3 0.7022 15.992 262 359 3 0.7194 -15.998 359 364 3 0.767 0.002 359 379 3 0.7374 27.997 277 296 3 0.7375 68.026 296 446 3 0.717 -116.003 214 236 3 0.7685 -2.013 214 245 3 0.8055 -0.000 214 246 3 0.8069 -2.014 214 275 3 0.7359 41.976 214 379 3 0.82 41.975 277 473 3 0.8736 -76.032 445 473 3 0.786 -64.031 446 473 3 0.8746 -28.055 217 246 3 0.7386 -0.001 236 246 3 0.7947 -0.001 245 246 3 0.8036 -2.014 246 275 3 0.7952 43.990 246 379 3 0.7728 43.989 224 262 3 0.7619 -2.016 241 262 3 0.7309 -0.000 262 364 3 0.7359 -15.996 262 379 3 0.7235 11.999 262 425 3 0.7474 130.048 262 446 3 0.7009 130.049 212 325 3 0.7829 -92.028 212 340 3 0.7894 -92.030 212 366 3 0.7715 -92.030 161 258 3 0.7211 -14.017 258 325 3 0.8494 -328.058 258 340 3 0.8642 -328.060 258 349 3 0.8437 -326.048 258 351 3 0.8547 -3.952 258 361 3 0.9025 32.027 258 366 3 0.8869 -328.060 258 373 3 0.848 -3.950 258 455 3 0.759 -212.069 334 483 3 0.7459 -152.048 356 483 3 0.729 46.007 472 483 3 0.8909 0.001 483 484 3 0.8319 -35.977 111 150 3 0.7833 18.016 150 277 3 0.8073 15.993 150 331 3 0.7797 18.009 150 356 3 0.803 18.007 150 360 3 0.7918 180.040 150 424 3 0.7397 3.992 150 425 3 0.7423 -31.985 150 445 3 0.7417 3.993 150 446 3 0.7565 -31.983 334 472 3 0.7168 -152.048 472 484 3 0.7751 -35.976 161 241 3 0.7648 -162.032 218 241 3 0.7852 -0.000 224 241 3 0.8174 -2.015 241 361 3 0.7377 180.042 241 364 3 0.7756 -15.996 111 364 3 0.7018 -160.013 218 364 3 0.7558 -15.996 224 364 3 0.7935 -18.011 111 350 3 0.7678 198.055 111 360 3 0.7955 198.055 277 446 3 0.8739 -47.977 425 446 3 0.7354 0.001 445 446 3 0.8497 -35.976 224 331 3 0.7069 178.026 255 331 3 0.9141 32.026 331 349 3 0.7362 -358.074 331 351 3 0.7868 -35.978 331 356 3 0.9614 -0.001 331 373 3 0.8274 -35.976 331 418 3 0.8011 15.994 331 419 3 0.7845 15.994 331 484 3 0.7126 10.029 255 484 3 0.7548 42.055 356 484 3 0.7288 10.030 277 445 3 0.8377 -12.001 161 361 3 0.7919 18.010 325 361 3 0.8856 360.085 340 361 3 0.9036 360.087 349 361 3 0.8657 358.075 351 361 3 0.8858 35.979 361 366 3 0.9143 -360.086 361 373 3 0.8836 -35.977 361 455 3 0.7938 -244.096 236 245 3 0.742 2.012 245 275 3 0.7195 41.976 245 379 3 0.771 41.975 356 419 3 0.7767 15.995 418 419 3 0.851 0.000 325 351 3 0.8791 324.106 340 351 3 0.8756 324.108 349 351 3 0.9167 322.096 351 356 3 0.7654 35.977 351 366 3 0.9224 -324.108 351 373 3 0.9324 0.002 351 455 3 0.8223 -208.117 255 373 3 0.8252 -3.950 325 373 3 0.8756 324.108 340 373 3 0.8374 324.110 349 373 3 0.887 322.098 356 373 3 0.8198 -35.975 366 373 3 0.8936 324.109 255 349 3 0.7385 -326.048 325 349 3 0.8728 2.010 340 349 3 0.9078 2.012 349 366 3 0.9092 -2.011 349 455 3 0.7985 113.979 255 418 3 0.7215 48.020 356 418 3 0.7908 15.995 161 218 3 0.7088 -162.031 161 224 3 0.7045 -160.016 161 325 3 0.7372 -342.075 161 366 3 0.7287 -342.076 325 455 3 0.8113 115.989 340 455 3 0.7821 115.991 366 455 3 0.8181 115.990 277 360 3 0.7123 164.046 350 360 3 0.7821 0.000 360 424 3 0.7208 -176.047 325 340 3 0.9217 -0.002 325 366 3 0.9125 -0.001 340 366 3 0.9392 0.000 279 282 3 0.7231 -0.001 218 224 3 0.8037 2.015 277 424 3 0.7458 -12.001 424 425 3 0.8248 -35.977 236 379 3 0.8036 43.988 217 379 3 0.7128 43.988 255 356 3 0.9042 32.025 294 334 3 0.8305 32.026 275 379 3 0.7184 -0.001 279 379 3 0.7447 58.004 277 425 3 0.701 -47.978 17 20 4 0.7007 -46.002 17 21 4 0.7595 0.004 17 66 4 0.7402 -35.975 38 45 5 0.8324 -342.119 38 63 5 0.7512 -11.963 38 90 5 0.7434 -11.964 63 90 5 0.9269 -0.001 526 564 6 0.7895 42.011 539 564 6 0.7677 21.985 549 564 6 0.9054 24.002 563 564 6 0.7459 -10.028 564 568 6 0.8112 88.052 564 575 6 0.8427 -26.016 526 575 6 0.7111 15.995 549 575 6 0.8836 -2.014 526 539 6 0.7049 20.026 526 549 6 0.7748 18.010 554 563 6 0.8351 10.029 385 420 7 0.8009 -14.017 313 397 7 0.796 16.000 385 397 7 0.873 0.004 397 417 7 0.7926 -40.035 397 487 7 0.8513 -10.060 397 517 7 0.8439 -38.090 288 301 7 0.9278 -0.000 290 301 7 0.8009 -1.980 301 306 7 0.9426 -0.001 301 411 7 0.8685 -42.011 301 416 7 0.8665 -42.011 301 422 7 0.837 -42.012 301 463 7 0.8051 -82.043 301 502 7 0.8599 -110.073 301 517 7 0.8185 -124.087 225 256 7 0.7405 146.057 256 303 7 0.8254 -42.012 256 304 7 0.8172 -86.002 256 309 7 0.8999 -39.999 256 311 7 0.9028 -42.013 256 313 7 0.88 -86.004 256 352 7 0.7033 -42.014 225 303 7 0.7148 104.045 225 304 7 0.7604 60.055 225 309 7 0.792 106.058 225 311 7 0.7674 104.044 225 313 7 0.7477 60.054 225 352 7 0.7373 104.043 285 290 7 0.9176 0.000 290 298 7 0.9102 -0.001 290 306 7 0.8221 -1.981 285 298 7 0.9402 -0.000 411 438 7 0.8475 -26.013 416 438 7 0.8288 -26.014 288 306 7 0.9119 -0.001 306 411 7 0.8833 -42.010 306 416 7 0.8935 -42.010 306 422 7 0.842 -42.011 306 463 7 0.8406 -82.042 306 487 7 0.8482 -96.056 306 502 7 0.8659 -110.072 288 416 7 0.8552 -42.011 411 416 7 0.8869 0.001 416 422 7 0.8762 -0.001 416 463 7 0.8687 -40.032 416 487 7 0.8908 -54.047 416 502 7 0.8659 -68.062 416 517 7 0.835 -82.077 303 304 7 0.7692 -43.990 303 309 7 0.8252 2.013 303 311 7 0.8051 -0.001 303 313 7 0.7953 -43.992 288 487 7 0.8581 -96.057 385 487 7 0.8573 -10.057 411 487 7 0.8793 -54.046 422 487 7 0.9077 -54.046 463 487 7 0.8412 -14.015 487 502 7 0.9074 -14.016 487 517 7 0.8826 -28.030 304 311 7 0.8171 43.989 309 311 7 0.8916 -2.014 311 313 7 0.8629 -43.991 311 352 7 0.7105 -0.001 288 422 7 0.8543 -42.012 385 422 7 0.8604 43.989 411 422 7 0.8783 -0.000 422 463 7 0.8278 -40.031 422 502 7 0.9157 -68.061 422 517 7 0.8643 -82.076 304 352 7 0.753 43.988 309 352 7 0.8192 -2.015 313 352 7 0.761 43.990 288 463 7 0.8042 -82.043 411 463 7 0.8186 -40.031 463 502 7 0.8492 -28.030 463 517 7 0.8068 -42.045 304 309 7 0.878 46.003 304 313 7 0.8732 -0.002 304 385 7 0.8198 15.995 309 313 7 0.9351 -46.005 285 288 7 0.7905 -1.980 288 502 7 0.8753 -110.073 385 502 7 0.8693 -24.072 411 502 7 0.9018 -68.061 502 517 7 0.8835 -14.015 288 517 7 0.8429 -124.088 385 517 7 0.8399 -38.087 411 517 7 0.8362 -82.076 288 411 7 0.869 -42.012 313 385 7 0.8412 15.996 130 132 8 0.7381 30.012 132 146 8 0.7528 0.004 380 383 9 0.7101 -30.012 254 259 10 0.8437 0.000 254 443 10 0.7691 -28.031 229 259 10 0.7091 74.036 398 402 11 0.7786 -2.014 388 398 11 0.7248 2.014 286 482 12 0.7428 -94.078 471 482 12 0.719 -80.082 261 471 12 0.7175 -13.998 286 471 12 0.7652 -13.997 471 508 12 0.7467 15.997 261 508 12 0.7413 1.999 286 412 12 0.7355 20.025 586 593 13 0.7127 -14.017 429 434 14 0.8126 -2.013 431 434 14 0.7333 -46.003 429 431 14 0.8296 43.990 12 565 15 0.8428 -275.395 123 216 16 0.7195 31.994 449 494 18 0.7111 15.996 515 538 19 0.7301 15.994 535 537 20 0.7088 -46.005 537 559 20 0.7069 21.986 121 157 21 0.7057 26.077 244 253 22 0.8139 0.000 172 199 23 0.7021 31.933 171 221 24 0.7136 15.995 nf_output/networking/params/0000755000000000000000000000000014720040332015244 5ustar rootrootnf_output/networking/params/0.params0000644000000000000000000000026014720040332016606 0ustar rootrootALIGNS_FORMAT=tsv MIN_MATCHED_PEAKS=4 TOLERANCE_PEAK=0.02 TOLERANCE_PM=0.02 PAIRS_MIN_COSINE=0.7 MAX_SHIFT=500.0 INPUT_SPECTRA_MS2=spectra_filtered.mgf IDX_START=0 IDX_END=595 nf_output/networking/clustersummary_with_network.tsv0000644000000000000000000005024614720041723022436 0ustar rootrootcluster index parent mass RTMean component #Scan# Compound_Name 1 158.97742396425733 1.1244667 -1 2 226.96466683542 1.1651334 -1 2.0 Bafilomycin Cl 5 316.94732141582017 1.28245 -1 10 248.959740877206 1.3216166 -1 11 264.933722399828 1.3216166 -1 12 332.9211783378918 1.3216166 15 17 341.11241275384225 1.4714 4 17.0 Gypenoside XLIX 18 239.0779154340264 1.5450166 -1 20 387.1145657295795 1.5450166 4 20.0 Suspect related to Volemitol (predicted molecular formula SIRIUS: C9H16O8 / BUDDY: C9H16O8) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M-H]- 21 341.10883938609106 1.5805833 4 31 290.0876904956296 1.6541 -1 38 278.1248048560341 1.69005 5 38.0 Suspect related to Spectral Match to Delphinidin 3-O-glucoside cation from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: C24H22N2O2S2) with delta m/z -29.975 (putative explanation: Glu->Val substitution|Reduction of nitro to amide; atomic difference: 2H,-2O|2O,-2H) [M]+ 45 620.2436457347208 1.69005 5 56 133.01497787782594 1.79885 -1 58 195.05067298472588 1.79885 -1 58.0 Suspect related to Volemitol (predicted molecular formula SIRIUS: C7H14O7 / BUDDY: C7H14O7) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H]- 63 290.0881881556115 1.83445 5 63.0 Massbank:PR309145 N-Fructosyl isoleucine 66 377.0869516955726 1.83445 4 66.0 Gypenoside XLIX 69 215.0335647329157 1.87035 -1 80 128.03605154539213 2.0545 -1 84 335.05745960769593 2.0545 2 84.0 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate 90 290.08904844691995 2.0909 5 90.0 Massbank:PR309145 N-Fructosyl isoleucine 97 191.0202156189583 2.12725 -1 97.0 CITRATE 100 115.00472690108568 2.2356 -1 107 197.04597935754427 2.2714834 -1 109 377.08987908247445 2.2714834 -1 111 395.1008343692607 2.2714834 3 114 415.1628733958636 2.3438 -1 116 297.0717097155032 2.4959667 -1 121 293.12537980761186 2.61065 21 123 327.0748688364388 2.6857166 16 125 421.1660985457984 2.72405 -1 127 421.16579236330944 2.8748834 -1 129 472.2039634800871 2.8748834 -1 129.0 N-Acetyl-beta-D-galactosamine 130 327.0750898879689 2.9136 8 131 448.1858336893229 2.9136 -1 132 297.0629446369414 2.9525166 8 136 195.810854563078 3.2228 -1 138 421.166123477986 3.2228 -1 141 341.0898091964303 3.2606168 -1 145 311.0768175042241 3.8865166 -1 146 297.05914686254255 3.92325 8 147 177.01798946017507 3.9600167 3 147.0 Massbank:PR307093 trans-Caffeic acid 149 309.06088004669886 4.193383 -1 149.0 Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) 150 377.0851038994305 4.193383 3 150.0 Massbank:PR307117 trans-Caffeic acid 151 179.03319308358508 4.2340665 -1 151.0 Massbank:RP016713 Caffeic acid|(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid 155 557.0898619575905 4.4232 -1 156 695.1422339056473 4.4232 -1 157 267.04842535409404 4.495633 21 157.0 Monobenzyl phthalate 161 377.0857030792741 4.495633 3 161.0 rosmarinic acid 162 557.0890302490584 4.495633 -1 163 706.1728980247332 4.495633 -1 166 311.07478418760684 4.5318165 -1 168 325.08953199020993 4.723583 -1 169 695.1438319390197 4.7647166 -1 170 325.0911218880755 4.8898168 -1 171 309.0604518253834 4.9304667 24 172 341.08664403060817 4.968917 23 172.0 feruloyl malate 173 706.1745298075479 5.086817 -1 174 473.2001585195978 5.1251 -1 175 479.0812510098003 5.7544 -1 176 281.06503165887983 6.2651334 -1 177 695.1430747330878 6.348117 -1 178 479.0810477651484 6.389283 -1 178.0 Massbank:FIO00203 Myricitrin 180 347.07570202806727 6.4298835 -1 181 281.0647952645962 6.47195 -1 181.0 (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 182 295.0805348089939 6.47195 -1 183 557.1729043980079 6.47195 -1 185 555.1580873055391 6.7967668 -1 186 565.1890127961075 6.8374667 -1 187 281.064914050177 6.9226 -1 188 163.0385072635975 7.1278167 -1 189 251.0544226980532 7.3404665 -1 190 163.03869467011037 7.79195 -1 190.0 3-phenoxypyridine-4-carboxylic acid 191 449.2002178012618 7.79195 -1 192 471.1823808370236 7.79195 -1 197 415.1952911578385 8.156917 -1 198 706.1742537936989 8.196317 -1 199 309.1537664773321 8.3507 23 200 299.12520944012323 8.388317 -1 201 471.1833636956269 8.508966 -1 202 921.388597773544 8.508966 -1 205 449.2004834657176 8.666667 -1 210 415.1955351191341 8.786117 -1 211 405.1669223006832 8.82575 -1 212 627.1325488751129 8.86285 3 214 569.0938305633088 8.977067 3 216 295.08063931470014 9.056566 16 217 571.1070892823312 9.094167 3 218 539.1171386936575 9.210366 3 220 569.0938125546498 9.251117 3 221 293.06552501084434 9.450633 24 222 339.0501375618128 9.5333 -1 224 537.102180461184 9.617434 3 225 609.1437657066845 9.849 7 225.0 Massbank:PR040167 quercetin-3-O-arabinoglucoside|Peltatoside|Quer_3_Ara|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychro 228 323.0759053901419 10.097484 -1 229 305.1589410259573 10.343933 10 230 597.1213638716757 10.4249 -1 231 405.1679830376192 10.544084 -1 232 415.1953834391244 10.544084 -1 233 323.0758159184285 10.703934 -1 234 275.14838687698455 10.9112 -1 236 571.1065608450257 10.989567 3 237 419.09738116512455 11.028816 2 237.0 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate 239 597.1224484178845 11.223166 -1 241 539.1176443870141 11.378716 3 241.0 salviaflaside 244 561.0573672016741 11.497633 22 244.0 SLCA - Sulfolithocholic acid 245 569.0942092535003 11.497633 3 246 571.1079423135689 11.497633 3 247 555.1151426328605 11.53605 -1 248 593.0919136899239 11.53605 -1 249 275.1488781843924 11.615933 -1 253 561.0572555713205 12.01255 22 253.0 SLCA - Sulfolithocholic acid 254 231.12288541067463 12.093217 10 255 391.10274433323576 12.093217 3 255.0 Massbank:PR305759 Rosmarinic acid 256 463.0863294609258 12.176367 7 256.0 Massbank:PR306741 Quercetin-3-O-xyloside 258 391.102637292547 12.4956665 3 258.0 Rosmarinic acid 259 231.12266503043745 12.6928 10 260 521.1276637723688 12.773183 -1 261 593.1489917422997 13.093217 12 261.0 Massbank:PR307129 Kaempferol 3-O-sophoroside 262 539.1178405328825 13.132317 3 263 723.1800199917294 13.171884 -1 264 733.1948381005349 13.363067 -1 265 287.14883560985754 13.40255 -1 266 763.2058908863108 13.481067 -1 267 764.2096033703159 13.602667 -1 268 799.183137585933 13.602667 -1 270 763.2082664454907 13.644533 -1 272 187.09622619304577 13.840983 -1 272.0 Aloe emodin 273 375.0711611771981 13.967867 -1 275 527.1180268128417 14.00735 3 276 521.1279941165882 14.081583 -1 277 361.0916029274837 14.11955 3 277.0 Caffeic acid 3-glucoside 278 723.1809636462893 14.271967 -1 279 585.1232284115271 14.312 3 280 541.133646196646 14.640734 -1 281 607.1060284874545 14.640734 -1 282 585.1240252010784 14.75915 3 283 193.0493508572397 14.797733 -1 285 445.11333167131 14.914866 7 285.0 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl 286 593.1500158603428 14.953016 12 286.0 Massbank:PR306574 Kaempferol-3-O-glucoside-6''-p-coumaroyl 288 447.092915147067 14.992184 7 288.0 Astragalin 290 445.1131393986832 15.1512 7 290.0 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl 292 381.11872583023154 15.309617 2 292.0 4-Hydroxybenzoic acid glucoside 293 417.0953783697117 15.353983 -1 294 193.0492998288129 15.398167 3 294.0 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) - 50eV 295 983.2813728620242 15.438316 -1 296 293.0660931208768 15.55815 3 297 497.10919171895534 15.60215 -1 298 445.1138160634519 15.76675 7 298.0 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl 300 585.1246217106059 16.1208 -1 301 447.093024791319 16.203466 7 301.0 Kaempferol-3-O-glucoside - 50eV 303 505.0985885678047 16.203466 7 303.0 ReSpect:PT204650 Quercetin-3-O-beta-D-galactoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galact 304 549.0884437024296 16.2442 7 304.0 isoquercetin 306 447.09395904985473 16.3961 7 306.0 Massbank:PR306908 Kaempferol-3-O-arabinoside 309 503.0854786140145 16.623117 7 309.0 Suspect related to NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (predicted molecular formula SIRIUS: C21H20O12 / BUDDY: C23H20N4O3S2) with delta m/z -86.0 (putative explanation: Malonylation (reverse)|Serine analog (reverse); atomic difference: -3C,-2H,-3O|-3C,-5H,-1N,-2O) [M-H]- 311 505.0996031611192 16.66165 7 311.0 Isoquercitroside 40eV 313 549.0902049449902 16.699734 7 313.0 Massbank:PR305671 Quercetin-3-O-rhamnoside 317 257.13884638686955 17.297216 -1 325 719.1606975126554 17.6043 3 325.0 Sagerinic acid 326 741.1427948620516 17.6043 -1 326.0 ROSMARINIC_ACID 330 197.04415325900703 17.788033 -1 331 359.07658517500533 17.788033 3 331.0 rosmarinic acid 334 161.02346003409036 17.823683 3 334.0 ALIZARIN 340 719.1625546897008 17.930233 3 340.0 Rosmarinic acid 349 717.1508624576522 18.44365 3 349.0 Massbank:PR305746 Rosmarinic acid 350 197.0454637528757 18.480383 3 351 395.0544019121604 18.480383 3 351.0 ROSMARINIC ACID 352 505.10052993583815 18.480383 7 352.0 Suspect related to Massbank:PR309279 Flavone base + 4O, O-MalonylHex (predicted molecular formula SIRIUS: C23H22O12 / BUDDY: C25H22N4O3S2) with delta m/z -43.99 (putative explanation: Asp->Ala substitution|Decarboxylation; atomic difference: -1C,-2O|-1C,-2O) [M-H]- 354 161.02430627931767 18.515934 -1 356 359.07781100833773 18.515934 3 356.0 rosmarinic acid 359 555.1156707655759 18.589033 3 360 197.04545081601617 18.625967 3 361 359.0758020687188 18.661966 3 361.0 rosmarinic acid 364 555.1135884576372 18.661966 3 366 719.1622054570533 18.661966 3 366.0 Rosmarinic acid 367 527.1193628674836 18.697416 -1 369 741.1399820513 18.8873 -1 373 395.05269903326285 18.960884 3 373.0 rosmarinic acid CollisionEnergy:205060 375 733.1949754735949 19.109467 -1 376 769.1729054438402 19.109467 -1 377 431.1913216157669 19.3023 -1 378 541.1339390232729 19.420517 -1 379 527.1187627496464 19.503633 3 380 953.2694164408138 20.258816 9 381 954.2723172340824 20.258816 -1 383 983.2815743265148 20.409967 9 384 984.2844012775872 20.409967 -1 385 533.0938176838914 20.5635 7 385.0 kaempferol-3-O-rutinoside 388 511.1201369671635 20.717066 11 391 493.1142719226436 20.836733 1 391.0 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 396 533.0888430815589 20.947083 -1 396.0 Massbank:PR309279 Flavone base + 4O, O-MalonylHex 397 533.090286331436 21.0188 7 397.0 Tiliroside - 50eV 398 509.1056842272819 21.13405 11 400 493.11197016162464 21.170517 1 400.0 MEGxp0_000480 402 511.1197152809395 21.170517 11 407 493.1116689902476 21.7298 1 407.0 Lithospermic acid 408 535.0863728513991 21.7298 -1 409 559.0840226092141 21.7298 -1 410 535.2673912339886 22.067766 -1 411 489.1044277978411 22.273067 7 411.0 Massbank:PR305461 Kaempferol-3-O-glucoside 412 573.1245732485726 22.40225 12 412.0 Massbank:PR305448 Kaempferol-3-O-glucoside 413 557.0928684718382 22.659666 -1 415 547.0631126406311 22.697916 -1 415.0 NCGC00384730-01 416 489.1036741368251 22.74015 7 416.0 Trifolin 417 573.1255240691424 22.959784 7 417.0 kaempferol-3-O-rutinoside 418 343.0822611505044 23.978716 3 418.0 ROSMARINIC ACID 419 343.0822739631469 24.613567 3 419.0 ROSMARINIC ACID 420 547.110667888286 24.788467 7 421 373.0933573715161 24.87155 -1 422 489.1046432274837 24.91225 7 422.0 Massbank:PR306139 Kaempferol-3-O-rhamnoside 423 609.126368512684 25.507017 -1 424 373.0927697403207 25.631567 3 425 409.07010041327817 25.678534 3 427 739.1273891431019 26.782583 -1 429 715.1295370973002 27.6151 14 429.0 NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 430 739.1258664668101 27.6151 -1 431 671.1394325614294 27.658 14 433 740.1293872050323 27.658 -1 434 717.1427939533764 27.7452 14 434.0 Suspect related to NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (predicted molecular formula SIRIUS: C35H28O14 / BUDDY: C29H32N6O7S3) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M-H]- 435 521.1286707817113 27.8279 -1 435.0 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one 436 491.09729564876415 28.522167 -1 436.0 (R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid 437 301.03459019496194 28.659166 -1 438 515.117714147765 28.86605 7 438.0 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 440 995.2793512709128 29.0808 -1 441 551.1194953907225 29.119967 -1 442 479.097416452718 29.3609 -1 443 259.15411322270285 29.40005 10 443.0 methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate 444 481.11304323827335 29.40005 -1 445 373.09219592491456 29.579584 3 445.0 Massbank:PR307103 trans-Caffeic acid 446 409.0685692340945 29.579584 3 446.0 Suspect related to Isochlorogenic acid b (predicted molecular formula SIRIUS: unknown / BUDDY: C24H24O12) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C) [M-C9H6O3-H]- 448 345.0605190842752 29.7754 -1 449 315.05077575244144 30.084883 18 449.0 3-O-Methylquercetin 450 517.0779637754363 30.1289 -1 451 541.3099335961493 30.432966 -1 452 483.2713498040755 30.473583 -1 453 471.1426628385019 30.640417 -1 454 543.3258616218177 30.640417 -1 455 603.1717128056462 30.640417 3 455.0 rosmarinic acid 457 417.2846123666486 30.927067 -1 459 327.2166549894664 31.01525 -1 460 603.1720822615653 31.0583 -1 461 491.1164807138156 31.1002 -1 462 271.1542006231531 31.2231 -1 463 529.1354626394558 31.264116 7 463.0 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 464 327.21688127548407 31.346634 -1 465 541.3118924093079 31.427116 -1 466 373.2590561484035 31.4703 -1 467 327.21644375989865 31.5548 -1 469 593.130653016057 31.5548 -1 471 607.1466360061673 31.679783 12 471.0 afzelin 472 313.07170532667715 31.83945 3 472.0 Massbank:PR305712 Rosmarinic acid 473 437.12344982190046 32.05835 3 473.0 Caffeic acid 3-glucoside 474 327.2159099362472 32.186268 -1 475 331.24698207556145 32.22465 -1 476 471.14118612048 32.22465 -1 478 329.2318943434485 32.384335 -1 480 435.2497076548565 32.467316 -1 482 687.2285344421938 32.582165 12 482.0 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 483 313.0710358258951 32.619534 3 483.0 Massbank:PR303049 7,8-Dihydroxycoumarin 484 349.04765971305363 32.619534 3 484.0 apiosylskimmin 487 543.1503162096438 32.695667 7 487.0 afzelin 488 285.0395936692651 32.73495 -1 491 327.21662817349454 32.8135 -1 492 529.2999781944503 32.890133 -1 493 487.28831351339113 33.15523 -1 494 299.05477891506166 33.236416 18 494.0 Massbank:PR305519 Kaempferol-3-O-glucoside 495 643.20257977403 33.236416 -1 496 713.2438757336477 33.236416 -1 497 187.132320151196 33.443565 -1 498 329.23235276185954 33.615135 -1 499 691.3527336331694 33.656067 -1 500 727.3290239563236 33.656067 -1 502 557.1659403136516 33.737015 7 502.0 Massbank:PR306139 Kaempferol-3-O-rhamnoside 503 309.20597811478405 33.817184 -1 504 401.2886875028992 33.988117 -1 505 389.0858589844402 34.068134 -1 506 413.2519431520938 34.068134 -1 507 705.1709374836895 34.107384 -1 508 591.1500219384877 34.228935 12 508.0 Massbank:FIO00766 Afzelin 509 671.139887583735 34.357784 -1 510 351.21628642401384 34.4873 -1 511 580.3243631229404 34.5701 -1 512 439.26829458488544 34.78975 -1 514 307.19022364203346 34.829746 -1 515 329.0653923286618 34.868687 19 515.0 NCGC00385773-01!1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one 516 355.2471672878072 34.868687 -1 517 571.1803938278257 34.9907 7 517.0 Massbank:FIO00766 Afzelin 518 243.1590565000432 35.07525 -1 519 309.2054841228017 35.115818 -1 520 343.0818455641902 35.195816 -1 524 861.4463336114349 35.378784 -1 525 311.18758155737 35.419067 -1 526 582.3396896734238 35.419067 6 527 293.1751513260459 35.6627 -1 527.0 8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid 528 311.2220110057127 35.837917 -1 531 309.18314011507533 36.22705 -1 532 349.2134664048164 36.22705 -1 533 636.3145815437161 36.35227 -1 534 636.3161200370147 36.48035 -1 535 675.3597400322228 36.600933 20 536 711.3361443854275 36.600933 -1 537 721.3648524981455 36.600933 20 538 313.0717168782241 36.675167 19 538.0 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 539 562.3139345464617 36.83835 6 540 391.22422175297095 36.878517 -1 541 359.2786646101282 36.965782 -1 542 638.3291612773852 37.1791 -1 542.0 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C20H35N11O3 / BUDDY: C27H43NO4S) with delta m/z 24.007 (putative explanation: unspecified; atomic difference: unspecified) [M-H]- 544 677.3731252684187 37.393982 -1 545 713.3520744589774 37.393982 -1 548 383.27858641622 37.559116 -1 549 564.3302311937421 37.639183 6 549.0 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV 550 319.2279124582333 37.719067 -1 552 339.2531657119131 37.968082 -1 553 559.311047533148 37.968082 -1 554 540.3290195468885 38.00548 6 554.0 PE(16:0/18:0); [M-H]- C39H77N1O8P1 555 293.21099775089704 38.042934 -1 556 653.3737621223593 38.042934 -1 559 699.3792426056802 38.042934 20 561 407.24005985706833 38.1185 -1 563 530.3003706501422 38.27947 6 563.0 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C25H46N3O7P / BUDDY: C30H46NO5P) with delta m/z 78.017 (putative explanation: unspecified; atomic difference: 1C,4H,1N,3O) [M-H]- 564 540.3286136396898 38.27947 6 564.0 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV 565 608.3166446283404 38.27947 15 568 452.27668906868365 38.356567 6 568.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 569 291.1950442791211 38.395317 -1 570 337.2370103647608 38.478283 -1 571 293.20907195725096 38.556835 -1 572 341.26841710912424 38.636967 -1 573 337.2367639936901 38.677567 -1 574 411.2733871238997 38.677567 -1 575 566.3443353204691 38.716915 6 575.0 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV 576 295.2266513789211 38.83865 -1 578 341.2680619342369 38.919518 -1 579 409.2563163085728 38.919518 -1 580 705.5257977455049 38.919518 -1 581 371.2781240890649 39.043518 -1 583 879.4931705097931 39.1583 -1 584 339.2532143199681 39.237583 -1 585 367.28335891245 39.3643 -1 586 809.4506837492713 39.3643 13 587 297.2419325335113 39.403316 -1 589 407.2405945084362 39.403316 -1 590 355.28528564119097 39.567383 -1 591 297.2432262236976 39.65025 -1 592 377.2453571295583 39.7722 -1 593 823.4676118060703 39.7722 13 595 891.4571553869932 39.7722 -1 nf_output/networking/network.graphml0000644000000000000000000044750414720041725017053 0ustar rootroot 329.0654 34.87 34.87 0 19 NCGC00385773-01!1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one COC1=C2OC3=C(C(=O)C2=C(O)C=C1)C(O)=CC(O)=C3OC InChI=1S/C15H12O7/c1-20-9-4-3-6(16)10-12(19)11-7(17)5-8(18)13(21-2)15(11)22-14(9)10/h3-5,16-18H,1-2H3 530.3004 38.28 38.28 0 6 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C25H46N3O7P / BUDDY: C30H46NO5P) with delta m/z 78.017 (putative explanation: unspecified; atomic difference: 1C,4H,1N,3O) [M-H]- nan nan 717.1509 18.44 18.44 0 3 Massbank:PR305746 Rosmarinic acid OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) 445.1133 14.91 14.91 0 7 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 391.1026 12.5 12.5 0 3 Rosmarinic acid C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N 313.071 32.62 32.62 0 3 Massbank:PR303049 7,8-Dihydroxycoumarin OC1=C(O)C2=C(C=CC(=O)O2)C=C1 1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H 293.1254 2.61 2.61 0 21 527.1188 19.5 19.5 0 3 540.329 38.01 38.01 0 6 PE(16:0/18:0); [M-H]- C39H77N1O8P1 nan nan 721.3649 36.6 36.6 0 20 571.1079 11.5 11.5 0 3 983.2816 20.41 20.41 0 9 315.0508 30.08 30.08 0 18 3-O-Methylquercetin COc1c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c2c1=O InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 564.3302 37.64 37.64 0 6 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 359.0758 18.66 18.66 0 3 rosmarinic acid O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 387.1146 1.55 1.55 0 4 Suspect related to Volemitol (predicted molecular formula SIRIUS: C9H16O8 / BUDDY: C9H16O8) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M-H]- nan InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1 + 39.994 Da 452.2767 38.36 38.36 0 6 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 nan nan 349.0477 32.62 32.62 0 3 apiosylskimmin O=c1ccc2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1 566.3443 38.72 38.72 0 6 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 327.0751 2.91 2.91 0 8 445.1131 15.15 15.15 0 7 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 377.0851 4.19 4.19 0 3 Massbank:PR307117 trans-Caffeic acid OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) 193.0493 15.4 15.4 0 3 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) - 50eV COc1ccc(cc1O)/C=C/C(=O)O InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 511.1197 21.17 21.17 0 11 419.0974 11.03 11.03 0 2 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 InChI=1S/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 549.0902 16.7 16.7 0 7 Massbank:PR305671 Quercetin-3-O-rhamnoside CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 231.1229 12.09 12.09 0 10 290.0882 1.83 1.83 0 5 Massbank:PR309145 N-Fructosyl isoleucine O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC 1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) 161.0235 17.82 17.82 0 3 ALIZARIN O=C1c2ccccc2C(=O)c2c1ccc(O)c2O InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H 671.1394 27.66 27.66 0 14 529.1355 31.26 31.26 0 7 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 377.0857 4.5 4.5 0 3 rosmarinic acid O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 585.124 14.76 14.76 0 3 699.3792 38.04 38.04 0 20 515.1177 28.87 28.87 0 7 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 539.1176 11.38 11.38 0 3 salviaflaside O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1 309.0605 4.93 4.93 0 24 409.0701 25.68 25.68 0 3 299.0548 33.24 33.24 0 18 Massbank:PR305519 Kaempferol-3-O-glucoside OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 377.087 1.83 1.83 0 4 Gypenoside XLIX CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 447.0929 14.99 14.99 0 7 Astragalin C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 823.4676 39.77 39.77 0 13 719.1626 17.93 17.93 0 3 Rosmarinic acid C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N 573.1246 22.4 22.4 0 12 Massbank:PR305448 Kaempferol-3-O-glucoside OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 297.0591 3.92 3.92 0 8 603.1717 30.64 30.64 0 3 rosmarinic acid O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 267.0484 4.5 4.5 0 21 Monobenzyl phthalate O=C(O)c1ccccc1C(=O)OCc1ccccc1 InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) 231.1227 12.69 12.69 0 10 359.0778 18.52 18.52 0 3 rosmarinic acid O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 305.1589 10.34 10.34 0 10 620.2436 1.69 1.69 0 5 509.1057 21.13 21.13 0 11 373.0928 25.63 25.63 0 3 591.15 34.23 34.23 0 12 Massbank:FIO00766 Afzelin Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 687.2285 32.58 32.58 0 12 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21?,23-,24-,25+,26?,27+,29+,31+,32-,33-/m0/s1 197.0455 18.63 18.63 0 3 373.0922 29.58 29.58 0 3 Massbank:PR307103 trans-Caffeic acid OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) 537.1022 9.62 9.62 0 3 555.1157 18.59 18.59 0 3 562.3139 36.84 36.84 0 6 309.1538 8.35 8.35 0 23 293.0655 9.45 9.45 0 24 571.1066 10.99 10.99 0 3 489.1044 22.27 22.27 0 7 Massbank:PR305461 Kaempferol-3-O-glucoside OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 343.0823 24.61 24.61 0 3 ROSMARINIC ACID C1=C(/C=C/C(=O)O[C@H](CC2=CC=C(C(=C2)O)O)C(=O)O)C=C(C(=C1)O)O "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" 290.089 2.09 2.09 0 5 Massbank:PR309145 N-Fructosyl isoleucine O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC 1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) 341.0866 4.97 4.97 0 23 feruloyl malate COc1c(O)ccc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)c1 InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+ 437.1234 32.06 32.06 0 3 Caffeic acid 3-glucoside O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 313.0717 31.84 31.84 0 3 Massbank:PR305712 Rosmarinic acid OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) 332.9212 1.32 1.32 0 15 361.0916 14.12 14.12 0 3 Caffeic acid 3-glucoside O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 571.1804 34.99 34.99 0 7 Massbank:FIO00766 Afzelin Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 197.0455 18.48 18.48 0 3 297.0629 2.95 2.95 0 8 409.0686 29.58 29.58 0 3 Suspect related to Isochlorogenic acid b (predicted molecular formula SIRIUS: unknown / BUDDY: C24H24O12) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C) [M-C9H6O3-H]- nan InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 - 12.000 Da 593.149 13.09 13.09 0 12 Massbank:PR307129 Kaempferol 3-O-sophoroside OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 505.1005 18.48 18.48 0 7 Suspect related to Massbank:PR309279 Flavone base + 4O, O-MalonylHex (predicted molecular formula SIRIUS: C23H22O12 / BUDDY: C25H22N4O3S2) with delta m/z -43.99 (putative explanation: Asp->Ala substitution|Decarboxylation; atomic difference: -1C,-2O|-1C,-2O) [M-H]- nan 1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30) - 43.990 Da 585.1232 14.31 14.31 0 3 607.1466 31.68 31.68 0 12 afzelin C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 555.1136 18.66 18.66 0 3 569.0942 11.5 11.5 0 3 395.0527 18.96 18.96 0 3 rosmarinic acid CollisionEnergy:205060 O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" 608.3166 38.28 38.28 0 15 313.0717 36.68 36.68 0 19 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)53-30-25(44)21(40)17(9-35)51-33(30)52-29-22(41)18-14(37)6-13(48-32-27(46)24(43)20(39)16(8-34)50-32)7-15(18)49-28(29)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16?,17?,19-,20?,21?,23+,24?,25?,26+,27?,30?,31-,32?,33?/m0/s1 381.1187 15.31 15.31 0 2 4-Hydroxybenzoic acid glucoside O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19) 533.0938 20.56 20.56 0 7 kaempferol-3-O-rutinoside CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 593.15 14.95 14.95 0 12 Massbank:PR306574 Kaempferol-3-O-glucoside-6''-p-coumaroyl OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 447.094 16.4 16.4 0 7 Massbank:PR306908 Kaempferol-3-O-arabinoside OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2 675.3597 36.6 36.6 0 20 445.1138 15.77 15.77 0 7 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 493.1143 20.84 20.84 0 1 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid O=C(/C=C/c1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+ 335.0575 2.05 2.05 0 2 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 InChI=1S/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 715.1295 27.62 27.62 0 14 NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1 569.0938 8.98 8.98 0 3 569.0938 9.25 9.25 0 3 527.118 14.01 14.01 0 3 561.0573 12.01 12.01 0 22 SLCA - Sulfolithocholic acid CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C AXDXVEYHEODSPN-HVATVPOCSA-N 549.0884 16.24 16.24 0 7 isoquercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 447.093 16.2 16.2 0 7 Kaempferol-3-O-glucoside - 50eV c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 343.0823 23.98 23.98 0 3 ROSMARINIC ACID C1=C(/C=C/C(=O)O[C@H](CC2=CC=C(C(=C2)O)O)C(=O)O)C=C(C(=C1)O)O "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" 561.0574 11.5 11.5 0 22 SLCA - Sulfolithocholic acid CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C AXDXVEYHEODSPN-HVATVPOCSA-N 359.0766 17.79 17.79 0 3 rosmarinic acid O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 547.1107 24.79 24.79 0 7 533.0903 21.02 21.02 0 7 Tiliroside - 50eV c1cc(ccc1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(cc5)O)O)O)O)O)O)O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 489.1037 22.74 22.74 0 7 Trifolin O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1 395.0544 18.48 18.48 0 3 ROSMARINIC ACID O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ 511.1201 20.72 20.72 0 11 609.1438 9.85 9.85 0 7 Massbank:PR040167 quercetin-3-O-arabinoglucoside|Peltatoside|Quer_3_Ara|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychro c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O 1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 493.1117 21.73 21.73 0 1 Lithospermic acid O=C(/C=C/c1c2c(c(O)cc1)O[C@H](c1cc(O)c(O)cc1)[C@H]2C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1 489.1046 24.91 24.91 0 7 Massbank:PR306139 Kaempferol-3-O-rhamnoside CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3 540.3286 38.28 38.28 0 6 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 539.1178 13.13 13.13 0 3 543.1503 32.7 32.7 0 7 afzelin C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 505.0986 16.2 16.2 0 7 ReSpect:PT204650 Quercetin-3-O-beta-D-galactoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galact C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 463.0863 12.18 12.18 0 7 Massbank:PR306741 Quercetin-3-O-xyloside OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 953.2694 20.26 20.26 0 9 278.1248 1.69 1.69 0 5 Suspect related to Spectral Match to Delphinidin 3-O-glucoside cation from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: C24H22N2O2S2) with delta m/z -29.975 (putative explanation: Glu->Val substitution|Reduction of nitro to amide; atomic difference: 2H,-2O|2O,-2H) [M]+ nan nan 573.1255 22.96 22.96 0 7 kaempferol-3-O-rutinoside CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 557.1659 33.74 33.74 0 7 Massbank:PR306139 Kaempferol-3-O-rhamnoside CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3 391.1027 12.09 12.09 0 3 Massbank:PR305759 Rosmarinic acid OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) 717.1428 27.75 27.75 0 14 Suspect related to NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (predicted molecular formula SIRIUS: C35H28O14 / BUDDY: C29H32N6O7S3) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M-H]- nan InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1 - 46.005 Da 293.0661 15.56 15.56 0 3 259.1541 29.4 29.4 0 10 methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O InChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3 539.1171 9.21 9.21 0 3 505.0996 16.66 16.66 0 7 Isoquercitroside 40eV OC1=CC(O)=C(C(C(O[C@@H]2O[C@@]([C@H](O)CO)([H])[C@H](O)[C@H]2O)=C(C3=CC=C(O)C(O)=C3)O4)=O)C4=C1 OPJZLUXFQFQYAI-GNPVFZCLSA-N 295.0806 9.06 9.06 0 16 177.018 3.96 3.96 0 3 Massbank:PR307093 trans-Caffeic acid OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) 627.1325 8.86 8.86 0 3 395.1008 2.27 2.27 0 3 582.3397 35.42 35.42 0 6 571.1071 9.09 9.09 0 3 719.1607 17.6 17.6 0 3 Sagerinic acid O=C(O)C(Cc1cc(O)c(O)cc1)OC(=O)C1C(C(=O)OC(Cc2cc(O)c(O)cc2)C(=O)O)C(c2cc(O)c(O)cc2)C1c1cc(O)c(O)cc1 InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48) 327.0749 2.69 2.69 0 16 809.4507 39.36 39.36 0 13 493.112 21.17 21.17 0 1 MEGxp0_000480 O=C(O)/C=C/c1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)OC(Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(35)36)38-27(37)23-22-13(4-8-21(33)34)2-7-17(30)25(22)39-24(23)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,33,34)(H,35,36)/b8-4+ 341.1124 1.47 1.47 0 4 Gypenoside XLIX CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 341.1088 1.58 1.58 0 4 719.1622 18.66 18.66 0 3 Rosmarinic acid C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N 503.0855 16.62 16.62 0 7 Suspect related to NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (predicted molecular formula SIRIUS: C21H20O12 / BUDDY: C23H20N4O3S2) with delta m/z -86.0 (putative explanation: Malonylation (reverse)|Serine analog (reverse); atomic difference: -3C,-2H,-3O|-3C,-5H,-1N,-2O) [M-H]- nan InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1 - 86.000 Da 15.994 15 0.7301 0 515 538 19 Cosine 0.7301 -10.028 -10 0.7459 0 563 564 6 Cosine 0.7459 10.029 10 0.8351 0 563 554 6 Cosine 0.8351 -326.048 -326 0.8437 0 349 258 3 Cosine 0.8437 -358.074 -358 0.7362 0 349 331 3 Cosine 0.7362 358.075 358 0.8657 0 349 361 3 Cosine 0.8657 322.096 322 0.9167 0 349 351 3 Cosine 0.9167 322.098 322 0.887 0 349 373 3 Cosine 0.887 -326.048 -326 0.7385 0 349 255 3 Cosine 0.7385 2.01 2 0.8728 0 349 325 3 Cosine 0.8728 2.012 2 0.9078 0 349 340 3 Cosine 0.9078 -2.011 -2 0.9092 0 349 366 3 Cosine 0.9092 113.979 113 0.7985 0 349 455 3 Cosine 0.7985 0.0 0 0.9176 0 285 290 7 Cosine 0.9176 -0.0 0 0.9402 0 285 298 7 Cosine 0.9402 -1.98 -1 0.7905 0 285 288 7 Cosine 0.7905 -14.017 -14 0.7211 0 258 161 3 Cosine 0.7211 -328.058 -328 0.8494 0 258 325 3 Cosine 0.8494 -328.06 -328 0.8642 0 258 340 3 Cosine 0.8642 -3.952 -3 0.8547 0 258 351 3 Cosine 0.8547 32.027 32 0.9025 0 258 361 3 Cosine 0.9025 -328.06 -328 0.8869 0 258 366 3 Cosine 0.8869 -3.95 -3 0.848 0 258 373 3 Cosine 0.848 -212.069 -212 0.759 0 258 455 3 Cosine 0.759 -152.048 -152 0.7459 0 483 334 3 Cosine 0.7459 46.007 46 0.729 0 483 356 3 Cosine 0.729 0.001 0 0.8909 0 483 472 3 Cosine 0.8909 -35.977 -35 0.8319 0 483 484 3 Cosine 0.8319 26.077 26 0.7057 0 121 157 21 Cosine 0.7057 27.997 27 0.7374 0 379 359 3 Cosine 0.7374 41.975 41 0.82 0 379 214 3 Cosine 0.82 43.989 43 0.7728 0 379 246 3 Cosine 0.7728 11.999 11 0.7235 0 379 262 3 Cosine 0.7235 41.975 41 0.771 0 379 245 3 Cosine 0.771 43.988 43 0.8036 0 379 236 3 Cosine 0.8036 43.988 43 0.7128 0 379 217 3 Cosine 0.7128 -0.001 0 0.7184 0 379 275 3 Cosine 0.7184 58.004 58 0.7447 0 379 279 3 Cosine 0.7447 0.0 0 0.0 0 537 535 20 MS1 annotation [M+FA]- [M-H]- dm/z=46.00511 2.0 21.986 21 0.7069 0 537 559 20 Cosine 0.7069 15.992 15 0.7022 0 246 359 3 Cosine 0.7022 -2.014 -2 0.8069 0 246 214 3 Cosine 0.8069 -0.001 0 0.7386 0 246 217 3 Cosine 0.7386 -0.001 0 0.7947 0 246 236 3 Cosine 0.7947 -2.014 -2 0.8036 0 246 245 3 Cosine 0.8036 43.99 43 0.7952 0 246 275 3 Cosine 0.7952 -30.012 -30 0.7101 0 383 380 9 Cosine 0.7101 15.996 15 0.7111 0 449 494 18 Cosine 0.7111 24.002 24 0.9054 0 549 564 6 Cosine 0.9054 -2.014 -2 0.8836 0 549 575 6 Cosine 0.8836 18.01 18 0.7748 0 549 526 6 Cosine 0.7748 180.042 180 0.7377 0 361 241 3 Cosine 0.7377 18.01 18 0.7919 0 361 161 3 Cosine 0.7919 360.085 360 0.8856 0 361 325 3 Cosine 0.8856 360.087 360 0.9036 0 361 340 3 Cosine 0.9036 35.979 35 0.8858 0 361 351 3 Cosine 0.8858 -360.086 -360 0.9143 0 361 366 3 Cosine 0.9143 -35.977 -35 0.8836 0 361 373 3 Cosine 0.8836 -244.096 -244 0.7938 0 361 455 3 Cosine 0.7938 -46.002 -46 0.7007 0 20 17 4 Cosine 0.7007 88.052 88 0.8112 0 568 564 6 Cosine 0.8112 -35.976 -35 0.7751 0 484 472 3 Cosine 0.7751 10.029 10 0.7126 0 484 331 3 Cosine 0.7126 42.055 42 0.7548 0 484 255 3 Cosine 0.7548 10.03 10 0.7288 0 484 356 3 Cosine 0.7288 -26.016 -26 0.8427 0 575 564 6 Cosine 0.8427 15.995 15 0.7111 0 575 526 6 Cosine 0.7111 30.012 30 0.7381 0 130 132 8 Cosine 0.7381 -1.98 -1 0.8009 0 290 301 7 Cosine 0.8009 -0.001 0 0.9102 0 290 298 7 Cosine 0.9102 -1.981 -1 0.8221 0 290 306 7 Cosine 0.8221 -200.067 -200 0.7599 0 150 147 3 Cosine 0.7599 18.016 18 0.7833 0 150 111 3 Cosine 0.7833 15.993 15 0.8073 0 150 277 3 Cosine 0.8073 18.009 18 0.7797 0 150 331 3 Cosine 0.7797 18.007 18 0.803 0 150 356 3 Cosine 0.803 180.04 180 0.7918 0 150 360 3 Cosine 0.7918 3.992 3 0.7397 0 150 424 3 Cosine 0.7397 -31.985 -31 0.7423 0 150 425 3 Cosine 0.7423 3.993 3 0.7417 0 150 445 3 Cosine 0.7417 -31.983 -31 0.7565 0 150 446 3 Cosine 0.7565 32.026 32 0.8305 0 294 334 3 Cosine 0.8305 -2.014 -2 0.7786 0 402 398 11 Cosine 0.7786 -84.04 -84 0.7204 0 237 84 2 Cosine 0.7204 37.979 37 0.7422 0 237 292 2 Cosine 0.7422 16.0 16 0.796 0 313 397 7 Cosine 0.796 -86.004 -86 0.88 0 313 256 7 Cosine 0.88 60.054 60 0.7477 0 313 225 7 Cosine 0.7477 -43.992 -43 0.7953 0 313 303 7 Cosine 0.7953 -43.991 -43 0.8629 0 313 311 7 Cosine 0.8629 43.99 43 0.761 0 313 352 7 Cosine 0.761 -0.002 0 0.8732 0 313 304 7 Cosine 0.8732 -46.005 -46 0.9351 0 313 309 7 Cosine 0.9351 15.996 15 0.8412 0 313 385 7 Cosine 0.8412 0.0 0 0.8437 0 254 259 10 Cosine 0.8437 -28.031 -28 0.7691 0 254 443 10 Cosine 0.7691 -11.963 -11 0.7512 0 63 38 5 Cosine 0.7512 -0.001 0 0.9269 0 63 90 5 Cosine 0.9269 -152.048 -152 0.7168 0 334 472 3 Cosine 0.7168 -46.003 -46 0.7333 0 431 434 14 Cosine 0.7333 43.99 43 0.8296 0 431 429 14 Cosine 0.8296 -82.043 -82 0.8051 0 463 301 7 Cosine 0.8051 -82.042 -82 0.8406 0 463 306 7 Cosine 0.8406 -40.032 -40 0.8687 0 463 416 7 Cosine 0.8687 -14.015 -14 0.8412 0 463 487 7 Cosine 0.8412 -40.031 -40 0.8278 0 463 422 7 Cosine 0.8278 -82.043 -82 0.8042 0 463 288 7 Cosine 0.8042 -40.031 -40 0.8186 0 463 411 7 Cosine 0.8186 -28.03 -28 0.8492 0 463 502 7 Cosine 0.8492 -42.045 -42 0.8068 0 463 517 7 Cosine 0.8068 -162.032 -162 0.7648 0 161 241 3 Cosine 0.7648 -162.031 -162 0.7088 0 161 218 3 Cosine 0.7088 -160.016 -160 0.7045 0 161 224 3 Cosine 0.7045 -342.075 -342 0.7372 0 161 325 3 Cosine 0.7372 -342.076 -342 0.7287 0 161 366 3 Cosine 0.7287 -0.001 0 0.7231 0 282 279 3 Cosine 0.7231 -26.013 -26 0.8475 0 438 411 7 Cosine 0.8475 -26.014 -26 0.8288 0 438 416 7 Cosine 0.8288 -0.0 0 0.7309 0 241 262 3 Cosine 0.7309 -0.0 0 0.7852 0 241 218 3 Cosine 0.7852 -2.015 -2 0.8174 0 241 224 3 Cosine 0.8174 -15.996 -15 0.7756 0 241 364 3 Cosine 0.7756 15.995 15 0.7136 0 171 221 24 Cosine 0.7136 130.048 130 0.7474 0 425 262 3 Cosine 0.7474 0.001 0 0.7354 0 425 446 3 Cosine 0.7354 -35.977 -35 0.8248 0 425 424 3 Cosine 0.8248 -47.978 -47 0.701 0 425 277 3 Cosine 0.701 -35.975 -35 0.7402 0 66 17 4 Cosine 0.7402 -0.0 0 0.9278 0 288 301 7 Cosine 0.9278 -0.001 0 0.9119 0 288 306 7 Cosine 0.9119 -42.011 -42 0.8552 0 288 416 7 Cosine 0.8552 -96.057 -96 0.8581 0 288 487 7 Cosine 0.8581 -42.012 -42 0.8543 0 288 422 7 Cosine 0.8543 -110.073 -110 0.8753 0 288 502 7 Cosine 0.8753 -124.088 -124 0.8429 0 288 517 7 Cosine 0.8429 -42.012 -42 0.869 0 288 411 7 Cosine 0.869 -14.017 -14 0.7127 0 593 586 13 Cosine 0.7127 -92.03 -92 0.7894 0 340 212 3 Cosine 0.7894 324.108 324 0.8756 0 340 351 3 Cosine 0.8756 324.11 324 0.8374 0 340 373 3 Cosine 0.8374 115.991 115 0.7821 0 340 455 3 Cosine 0.7821 -0.002 0 0.9217 0 340 325 3 Cosine 0.9217 0.0 0 0.9392 0 340 366 3 Cosine 0.9392 20.025 20 0.7355 0 412 286 12 Cosine 0.7355 0.004 0 0.7528 0 146 132 8 Cosine 0.7528 -208.117 -208 0.8223 0 455 351 3 Cosine 0.8223 115.989 115 0.8113 0 455 325 3 Cosine 0.8113 115.99 115 0.8181 0 455 366 3 Cosine 0.8181 74.036 74 0.7091 0 259 229 10 Cosine 0.7091 -0.001 0 0.9614 0 356 331 3 Cosine 0.9614 15.995 15 0.7767 0 356 419 3 Cosine 0.7767 35.977 35 0.7654 0 356 351 3 Cosine 0.7654 -35.975 -35 0.8198 0 356 373 3 Cosine 0.8198 15.995 15 0.7908 0 356 418 3 Cosine 0.7908 32.025 32 0.9042 0 356 255 3 Cosine 0.9042 -342.119 -342 0.8324 0 45 38 5 Cosine 0.8324 2.014 2 0.7248 0 398 388 11 Cosine 0.7248 -176.047 -176 0.7208 0 424 360 3 Cosine 0.7208 -12.001 -12 0.7458 0 424 277 3 Cosine 0.7458 15.997 15 0.7467 0 508 471 12 Cosine 0.7467 1.999 1 0.7413 0 508 261 12 Cosine 0.7413 -94.078 -94 0.7428 0 482 286 12 Cosine 0.7428 -80.082 -80 0.719 0 482 471 12 Cosine 0.719 -20.027 -20 0.7048 0 360 147 3 Cosine 0.7048 198.055 198 0.7955 0 360 111 3 Cosine 0.7955 164.046 164 0.7123 0 360 277 3 Cosine 0.7123 0.0 0 0.7821 0 360 350 3 Cosine 0.7821 -196.074 -196 0.8293 0 445 147 3 Cosine 0.8293 -64.031 -64 0.786 0 445 473 3 Cosine 0.786 -35.976 -35 0.8497 0 445 446 3 Cosine 0.8497 -12.001 -12 0.8377 0 445 277 3 Cosine 0.8377 -18.014 -18 0.7545 0 224 359 3 Cosine 0.7545 -2.016 -2 0.7619 0 224 262 3 Cosine 0.7619 -18.011 -18 0.7935 0 224 364 3 Cosine 0.7935 178.026 178 0.7069 0 224 331 3 Cosine 0.7069 2.015 2 0.8037 0 224 218 3 Cosine 0.8037 -15.999 -15 0.722 0 359 218 3 Cosine 0.722 -15.998 -15 0.7194 0 359 262 3 Cosine 0.7194 0.002 0 0.767 0 359 364 3 Cosine 0.767 21.985 21 0.7677 0 539 564 6 Cosine 0.7677 20.026 20 0.7049 0 539 526 6 Cosine 0.7049 31.933 31 0.7021 0 199 172 23 Cosine 0.7021 -2.013 -2 0.7685 0 236 214 3 Cosine 0.7685 2.012 2 0.742 0 236 245 3 Cosine 0.742 -42.011 -42 0.8685 0 411 301 7 Cosine 0.8685 -42.01 -42 0.8833 0 411 306 7 Cosine 0.8833 0.001 0 0.8869 0 411 416 7 Cosine 0.8869 -54.046 -54 0.8793 0 411 487 7 Cosine 0.8793 -0.0 0 0.8783 0 411 422 7 Cosine 0.8783 -68.061 -68 0.9018 0 411 502 7 Cosine 0.9018 -82.076 -82 0.8362 0 411 517 7 Cosine 0.8362 15.994 15 0.7845 0 419 331 3 Cosine 0.7845 0.0 0 0.851 0 419 418 3 Cosine 0.851 -11.964 -11 0.7434 0 90 38 5 Cosine 0.7434 -260.105 -260 0.7841 0 473 147 3 Cosine 0.7841 -76.032 -76 0.8736 0 473 277 3 Cosine 0.8736 -28.055 -28 0.8746 0 473 446 3 Cosine 0.8746 -275.395 -275 0.8428 0 12 565 15 Cosine 0.8428 -184.074 -184 0.8522 0 277 147 3 Cosine 0.8522 68.026 68 0.7375 0 277 296 3 Cosine 0.7375 -47.977 -47 0.8739 0 277 446 3 Cosine 0.8739 -38.09 -38 0.8439 0 517 397 7 Cosine 0.8439 -124.087 -124 0.8185 0 517 301 7 Cosine 0.8185 -82.077 -82 0.835 0 517 416 7 Cosine 0.835 -28.03 -28 0.8826 0 517 487 7 Cosine 0.8826 -82.076 -82 0.8643 0 517 422 7 Cosine 0.8643 -14.015 -14 0.8835 0 517 502 7 Cosine 0.8835 -38.087 -38 0.8399 0 517 385 7 Cosine 0.8399 198.055 198 0.7678 0 350 111 3 Cosine 0.7678 -232.051 -232 0.8213 0 446 147 3 Cosine 0.8213 -116.003 -116 0.717 0 446 296 3 Cosine 0.717 130.049 130 0.7009 0 446 262 3 Cosine 0.7009 -13.998 -13 0.7175 0 261 471 12 Cosine 0.7175 -42.014 -42 0.7033 0 352 256 7 Cosine 0.7033 104.043 104 0.7373 0 352 225 7 Cosine 0.7373 -0.001 0 0.7105 0 352 311 7 Cosine 0.7105 43.988 43 0.753 0 352 304 7 Cosine 0.753 -2.015 -2 0.8192 0 352 309 7 Cosine 0.8192 -13.997 -13 0.7652 0 471 286 12 Cosine 0.7652 -15.996 -15 0.7359 0 364 262 3 Cosine 0.7359 -160.013 -160 0.7018 0 364 111 3 Cosine 0.7018 -15.996 -15 0.7558 0 364 218 3 Cosine 0.7558 -0.0 0 0.772 0 245 220 3 Cosine 0.772 -0.0 0 0.8055 0 245 214 3 Cosine 0.8055 41.976 41 0.7195 0 245 275 3 Cosine 0.7195 -35.976 -35 0.8274 0 373 331 3 Cosine 0.8274 0.002 0 0.9324 0 373 351 3 Cosine 0.9324 -3.95 -3 0.8252 0 373 255 3 Cosine 0.8252 324.108 324 0.8756 0 373 325 3 Cosine 0.8756 324.109 324 0.8936 0 373 366 3 Cosine 0.8936 -14.017 -14 0.8009 0 385 420 7 Cosine 0.8009 0.004 0 0.873 0 385 397 7 Cosine 0.873 -10.057 -10 0.8573 0 385 487 7 Cosine 0.8573 43.989 43 0.8604 0 385 422 7 Cosine 0.8604 15.995 15 0.8198 0 385 304 7 Cosine 0.8198 -24.072 -24 0.8693 0 385 502 7 Cosine 0.8693 -0.001 0 0.9426 0 306 301 7 Cosine 0.9426 -42.01 -42 0.8935 0 306 416 7 Cosine 0.8935 -42.011 -42 0.842 0 306 422 7 Cosine 0.842 -96.056 -96 0.8482 0 306 487 7 Cosine 0.8482 -110.072 -110 0.8659 0 306 502 7 Cosine 0.8659 0.003 0 0.7912 0 391 407 1 Cosine 0.7912 -2.013 -2 0.8126 0 429 434 14 Cosine 0.8126 41.976 41 0.7359 0 214 275 3 Cosine 0.7359 0.0 0 0.8139 0 253 244 22 Cosine 0.8139 -86.002 -86 0.8172 0 304 256 7 Cosine 0.8172 60.055 60 0.7604 0 304 225 7 Cosine 0.7604 -43.99 -43 0.7692 0 304 303 7 Cosine 0.7692 43.989 43 0.8171 0 304 311 7 Cosine 0.8171 46.003 46 0.878 0 304 309 7 Cosine 0.878 -42.011 -42 0.8665 0 301 416 7 Cosine 0.8665 -42.012 -42 0.837 0 301 422 7 Cosine 0.837 -110.073 -110 0.8599 0 301 502 7 Cosine 0.8599 15.994 15 0.8011 0 418 331 3 Cosine 0.8011 48.02 48 0.7215 0 418 255 3 Cosine 0.7215 32.026 32 0.9141 0 331 255 3 Cosine 0.9141 -35.978 -35 0.7868 0 331 351 3 Cosine 0.7868 -40.035 -40 0.7926 0 397 417 7 Cosine 0.7926 -10.06 -10 0.8513 0 397 487 7 Cosine 0.8513 -0.001 0 0.8762 0 416 422 7 Cosine 0.8762 -54.047 -54 0.8908 0 416 487 7 Cosine 0.8908 -68.062 -68 0.8659 0 416 502 7 Cosine 0.8659 324.106 324 0.8791 0 351 325 3 Cosine 0.8791 -324.108 -324 0.9224 0 351 366 3 Cosine 0.9224 146.057 146 0.7405 0 225 256 7 Cosine 0.7405 104.045 104 0.7148 0 225 303 7 Cosine 0.7148 106.058 106 0.792 0 225 309 7 Cosine 0.792 104.044 104 0.7674 0 225 311 7 Cosine 0.7674 0.0 0 0.8104 0 407 400 1 Cosine 0.8104 -54.046 -54 0.9077 0 422 487 7 Cosine 0.9077 -68.061 -68 0.9157 0 422 502 7 Cosine 0.9157 42.011 42 0.7895 0 564 526 6 Cosine 0.7895 -14.016 -14 0.9074 0 487 502 7 Cosine 0.9074 -42.012 -42 0.8254 0 303 256 7 Cosine 0.8254 2.013 2 0.8252 0 303 309 7 Cosine 0.8252 -0.001 0 0.8051 0 303 311 7 Cosine 0.8051 -39.999 -39 0.8999 0 256 309 7 Cosine 0.8999 -42.013 -42 0.9028 0 256 311 7 Cosine 0.9028 -116.048 -116 0.8048 0 296 147 3 Cosine 0.8048 -2.014 -2 0.8916 0 311 309 7 Cosine 0.8916 31.994 31 0.7195 0 216 123 16 Cosine 0.7195 -92.028 -92 0.7829 0 212 325 3 Cosine 0.7829 -92.03 -92 0.7715 0 212 366 3 Cosine 0.7715 -0.001 0 0.9125 0 325 366 3 Cosine 0.9125 0.004 0 0.7595 0 17 21 4 Cosine 0.7595 nf_output/networking/network_singletons.graphml0000644000000000000000000057253214720041725021320 0ustar rootroot 329.0654 34.87 34.87 0 19 NCGC00385773-01!1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one COC1=C2OC3=C(C(=O)C2=C(O)C=C1)C(O)=CC(O)=C3OC InChI=1S/C15H12O7/c1-20-9-4-3-6(16)10-12(19)11-7(17)5-8(18)13(21-2)15(11)22-14(9)10/h3-5,16-18H,1-2H3 530.3004 38.28 38.28 0 6 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C25H46N3O7P / BUDDY: C30H46NO5P) with delta m/z 78.017 (putative explanation: unspecified; atomic difference: 1C,4H,1N,3O) [M-H]- nan nan 717.1509 18.44 18.44 0 3 Massbank:PR305746 Rosmarinic acid OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) 445.1133 14.91 14.91 0 7 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 391.1026 12.5 12.5 0 3 Rosmarinic acid C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N 313.071 32.62 32.62 0 3 Massbank:PR303049 7,8-Dihydroxycoumarin OC1=C(O)C2=C(C=CC(=O)O2)C=C1 1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H 293.1254 2.61 2.61 0 21 527.1188 19.5 19.5 0 3 540.329 38.01 38.01 0 6 PE(16:0/18:0); [M-H]- C39H77N1O8P1 nan nan 721.3649 36.6 36.6 0 20 571.1079 11.5 11.5 0 3 983.2816 20.41 20.41 0 9 315.0508 30.08 30.08 0 18 3-O-Methylquercetin COc1c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c2c1=O InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 564.3302 37.64 37.64 0 6 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 359.0758 18.66 18.66 0 3 rosmarinic acid O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 387.1146 1.55 1.55 0 4 Suspect related to Volemitol (predicted molecular formula SIRIUS: C9H16O8 / BUDDY: C9H16O8) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M-H]- nan InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1 + 39.994 Da 452.2767 38.36 38.36 0 6 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 nan nan 349.0477 32.62 32.62 0 3 apiosylskimmin O=c1ccc2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1 566.3443 38.72 38.72 0 6 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 327.0751 2.91 2.91 0 8 445.1131 15.15 15.15 0 7 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 377.0851 4.19 4.19 0 3 Massbank:PR307117 trans-Caffeic acid OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) 193.0493 15.4 15.4 0 3 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) - 50eV COc1ccc(cc1O)/C=C/C(=O)O InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 511.1197 21.17 21.17 0 11 419.0974 11.03 11.03 0 2 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 InChI=1S/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 549.0902 16.7 16.7 0 7 Massbank:PR305671 Quercetin-3-O-rhamnoside CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 231.1229 12.09 12.09 0 10 290.0882 1.83 1.83 0 5 Massbank:PR309145 N-Fructosyl isoleucine O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC 1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) 161.0235 17.82 17.82 0 3 ALIZARIN O=C1c2ccccc2C(=O)c2c1ccc(O)c2O InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H 671.1394 27.66 27.66 0 14 529.1355 31.26 31.26 0 7 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 377.0857 4.5 4.5 0 3 rosmarinic acid O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 585.124 14.76 14.76 0 3 699.3792 38.04 38.04 0 20 515.1177 28.87 28.87 0 7 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 539.1176 11.38 11.38 0 3 salviaflaside O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1 309.0605 4.93 4.93 0 24 409.0701 25.68 25.68 0 3 299.0548 33.24 33.24 0 18 Massbank:PR305519 Kaempferol-3-O-glucoside OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 377.087 1.83 1.83 0 4 Gypenoside XLIX CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 447.0929 14.99 14.99 0 7 Astragalin C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 823.4676 39.77 39.77 0 13 719.1626 17.93 17.93 0 3 Rosmarinic acid C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N 573.1246 22.4 22.4 0 12 Massbank:PR305448 Kaempferol-3-O-glucoside OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 297.0591 3.92 3.92 0 8 603.1717 30.64 30.64 0 3 rosmarinic acid O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 267.0484 4.5 4.5 0 21 Monobenzyl phthalate O=C(O)c1ccccc1C(=O)OCc1ccccc1 InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) 231.1227 12.69 12.69 0 10 359.0778 18.52 18.52 0 3 rosmarinic acid O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 305.1589 10.34 10.34 0 10 620.2436 1.69 1.69 0 5 509.1057 21.13 21.13 0 11 373.0928 25.63 25.63 0 3 591.15 34.23 34.23 0 12 Massbank:FIO00766 Afzelin Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 687.2285 32.58 32.58 0 12 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21?,23-,24-,25+,26?,27+,29+,31+,32-,33-/m0/s1 197.0455 18.63 18.63 0 3 373.0922 29.58 29.58 0 3 Massbank:PR307103 trans-Caffeic acid OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) 537.1022 9.62 9.62 0 3 555.1157 18.59 18.59 0 3 562.3139 36.84 36.84 0 6 309.1538 8.35 8.35 0 23 293.0655 9.45 9.45 0 24 571.1066 10.99 10.99 0 3 489.1044 22.27 22.27 0 7 Massbank:PR305461 Kaempferol-3-O-glucoside OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 343.0823 24.61 24.61 0 3 ROSMARINIC ACID C1=C(/C=C/C(=O)O[C@H](CC2=CC=C(C(=C2)O)O)C(=O)O)C=C(C(=C1)O)O "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" 290.089 2.09 2.09 0 5 Massbank:PR309145 N-Fructosyl isoleucine O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC 1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) 341.0866 4.97 4.97 0 23 feruloyl malate COc1c(O)ccc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)c1 InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+ 437.1234 32.06 32.06 0 3 Caffeic acid 3-glucoside O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 313.0717 31.84 31.84 0 3 Massbank:PR305712 Rosmarinic acid OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) 332.9212 1.32 1.32 0 15 361.0916 14.12 14.12 0 3 Caffeic acid 3-glucoside O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 571.1804 34.99 34.99 0 7 Massbank:FIO00766 Afzelin Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 197.0455 18.48 18.48 0 3 297.0629 2.95 2.95 0 8 409.0686 29.58 29.58 0 3 Suspect related to Isochlorogenic acid b (predicted molecular formula SIRIUS: unknown / BUDDY: C24H24O12) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C) [M-C9H6O3-H]- nan InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 - 12.000 Da 593.149 13.09 13.09 0 12 Massbank:PR307129 Kaempferol 3-O-sophoroside OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 505.1005 18.48 18.48 0 7 Suspect related to Massbank:PR309279 Flavone base + 4O, O-MalonylHex (predicted molecular formula SIRIUS: C23H22O12 / BUDDY: C25H22N4O3S2) with delta m/z -43.99 (putative explanation: Asp->Ala substitution|Decarboxylation; atomic difference: -1C,-2O|-1C,-2O) [M-H]- nan 1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30) - 43.990 Da 585.1232 14.31 14.31 0 3 607.1466 31.68 31.68 0 12 afzelin C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 555.1136 18.66 18.66 0 3 569.0942 11.5 11.5 0 3 395.0527 18.96 18.96 0 3 rosmarinic acid CollisionEnergy:205060 O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" 608.3166 38.28 38.28 0 15 313.0717 36.68 36.68 0 19 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)53-30-25(44)21(40)17(9-35)51-33(30)52-29-22(41)18-14(37)6-13(48-32-27(46)24(43)20(39)16(8-34)50-32)7-15(18)49-28(29)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16?,17?,19-,20?,21?,23+,24?,25?,26+,27?,30?,31-,32?,33?/m0/s1 381.1187 15.31 15.31 0 2 4-Hydroxybenzoic acid glucoside O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19) 533.0938 20.56 20.56 0 7 kaempferol-3-O-rutinoside CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 593.15 14.95 14.95 0 12 Massbank:PR306574 Kaempferol-3-O-glucoside-6''-p-coumaroyl OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 447.094 16.4 16.4 0 7 Massbank:PR306908 Kaempferol-3-O-arabinoside OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2 675.3597 36.6 36.6 0 20 445.1138 15.77 15.77 0 7 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2 493.1143 20.84 20.84 0 1 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid O=C(/C=C/c1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+ 335.0575 2.05 2.05 0 2 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 InChI=1S/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 715.1295 27.62 27.62 0 14 NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1 569.0938 8.98 8.98 0 3 569.0938 9.25 9.25 0 3 527.118 14.01 14.01 0 3 561.0573 12.01 12.01 0 22 SLCA - Sulfolithocholic acid CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C AXDXVEYHEODSPN-HVATVPOCSA-N 549.0884 16.24 16.24 0 7 isoquercetin C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 447.093 16.2 16.2 0 7 Kaempferol-3-O-glucoside - 50eV c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 343.0823 23.98 23.98 0 3 ROSMARINIC ACID C1=C(/C=C/C(=O)O[C@H](CC2=CC=C(C(=C2)O)O)C(=O)O)C=C(C(=C1)O)O "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" 561.0574 11.5 11.5 0 22 SLCA - Sulfolithocholic acid CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C AXDXVEYHEODSPN-HVATVPOCSA-N 359.0766 17.79 17.79 0 3 rosmarinic acid O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 547.1107 24.79 24.79 0 7 533.0903 21.02 21.02 0 7 Tiliroside - 50eV c1cc(ccc1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(cc5)O)O)O)O)O)O)O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 489.1037 22.74 22.74 0 7 Trifolin O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1 395.0544 18.48 18.48 0 3 ROSMARINIC ACID O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ 511.1201 20.72 20.72 0 11 609.1438 9.85 9.85 0 7 Massbank:PR040167 quercetin-3-O-arabinoglucoside|Peltatoside|Quer_3_Ara|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychro c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O 1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 493.1117 21.73 21.73 0 1 Lithospermic acid O=C(/C=C/c1c2c(c(O)cc1)O[C@H](c1cc(O)c(O)cc1)[C@H]2C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1 489.1046 24.91 24.91 0 7 Massbank:PR306139 Kaempferol-3-O-rhamnoside CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3 540.3286 38.28 38.28 0 6 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 539.1178 13.13 13.13 0 3 543.1503 32.7 32.7 0 7 afzelin C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 505.0986 16.2 16.2 0 7 ReSpect:PT204650 Quercetin-3-O-beta-D-galactoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galact C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 463.0863 12.18 12.18 0 7 Massbank:PR306741 Quercetin-3-O-xyloside OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 953.2694 20.26 20.26 0 9 278.1248 1.69 1.69 0 5 Suspect related to Spectral Match to Delphinidin 3-O-glucoside cation from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: C24H22N2O2S2) with delta m/z -29.975 (putative explanation: Glu->Val substitution|Reduction of nitro to amide; atomic difference: 2H,-2O|2O,-2H) [M]+ nan nan 573.1255 22.96 22.96 0 7 kaempferol-3-O-rutinoside CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 557.1659 33.74 33.74 0 7 Massbank:PR306139 Kaempferol-3-O-rhamnoside CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3 391.1027 12.09 12.09 0 3 Massbank:PR305759 Rosmarinic acid OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) 717.1428 27.75 27.75 0 14 Suspect related to NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (predicted molecular formula SIRIUS: C35H28O14 / BUDDY: C29H32N6O7S3) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M-H]- nan InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1 - 46.005 Da 293.0661 15.56 15.56 0 3 259.1541 29.4 29.4 0 10 methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O InChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3 539.1171 9.21 9.21 0 3 505.0996 16.66 16.66 0 7 Isoquercitroside 40eV OC1=CC(O)=C(C(C(O[C@@H]2O[C@@]([C@H](O)CO)([H])[C@H](O)[C@H]2O)=C(C3=CC=C(O)C(O)=C3)O4)=O)C4=C1 OPJZLUXFQFQYAI-GNPVFZCLSA-N 295.0806 9.06 9.06 0 16 177.018 3.96 3.96 0 3 Massbank:PR307093 trans-Caffeic acid OC(=O)C=CC1=CC(O)=C(O)C=C1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) 627.1325 8.86 8.86 0 3 395.1008 2.27 2.27 0 3 582.3397 35.42 35.42 0 6 571.1071 9.09 9.09 0 3 719.1607 17.6 17.6 0 3 Sagerinic acid O=C(O)C(Cc1cc(O)c(O)cc1)OC(=O)C1C(C(=O)OC(Cc2cc(O)c(O)cc2)C(=O)O)C(c2cc(O)c(O)cc2)C1c1cc(O)c(O)cc1 InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48) 327.0749 2.69 2.69 0 16 809.4507 39.36 39.36 0 13 493.112 21.17 21.17 0 1 MEGxp0_000480 O=C(O)/C=C/c1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)OC(Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(35)36)38-27(37)23-22-13(4-8-21(33)34)2-7-17(30)25(22)39-24(23)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,33,34)(H,35,36)/b8-4+ 341.1124 1.47 1.47 0 4 Gypenoside XLIX CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 341.1088 1.58 1.58 0 4 719.1622 18.66 18.66 0 3 Rosmarinic acid C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O DOUMFZQKYFQNTF-WUTVXBCWSA-N 503.0855 16.62 16.62 0 7 Suspect related to NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (predicted molecular formula SIRIUS: C21H20O12 / BUDDY: C23H20N4O3S2) with delta m/z -86.0 (putative explanation: Malonylation (reverse)|Serine analog (reverse); atomic difference: -3C,-2H,-3O|-3C,-5H,-1N,-2O) [M-H]- nan InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1 - 86.000 Da 521.128 14.08 14.08 0 -1 301.0346 28.66 28.66 0 -1 491.1165 31.1 31.1 0 -1 226.9647 1.17 1.17 0 -1 Bafilomycin Cl CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)O)O)O)OC)C InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41) 533.0888 20.95 20.95 0 -1 Massbank:PR309279 Flavone base + 4O, O-MalonylHex O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C=3C=CC(O)=C(O)C=3)C(O)C(O)C4(O) 1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30) 421.1661 3.22 3.22 0 -1 479.0813 5.75 5.75 0 -1 128.0361 2.05 2.05 0 -1 341.2684 38.64 38.64 0 -1 351.2163 34.49 34.49 0 -1 891.4572 39.77 39.77 0 -1 179.0332 4.23 4.23 0 -1 Massbank:RP016713 Caffeic acid|(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid O=C(O)\\C=C\\c1cc(O)c(O)cc1 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ 521.1287 27.83 27.83 0 -1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(cc(O)c(OC)c3O)o2)c1 InChI=1S/C35H44O21/c1-10-19(38)24(43)27(46)33(51-10)50-9-17-21(40)26(45)32(56-34-28(47)25(44)20(39)11(2)52-34)35(54-17)55-31-23(42)18-16(8-14(37)30(49-4)22(18)41)53-29(31)12-5-6-13(36)15(7-12)48-3/h5-8,10-11,17,19-21,24-28,32-41,43-47H,9H2,1-4H3/t10-,11-,17+,19-,20-,21+,24+,25+,26-,27+,28+,32+,33+,34-,35-/m0/s1 195.8109 3.22 3.22 0 -1 417.2846 30.93 30.93 0 -1 293.211 38.04 38.04 0 -1 691.3527 33.66 33.66 0 -1 861.4463 35.38 35.38 0 -1 521.1277 12.77 12.77 0 -1 439.2683 34.79 34.79 0 -1 557.0899 4.42 4.42 0 -1 297.0717 2.5 2.5 0 -1 191.0202 2.13 2.13 0 -1 CITRATE C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 299.1252 8.39 8.39 0 -1 281.065 6.27 6.27 0 -1 527.1194 18.7 18.7 0 -1 309.1831 36.23 36.23 0 -1 471.1824 7.79 7.79 0 -1 607.106 14.64 14.64 0 -1 281.0648 6.47 6.47 0 -1 (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 541.1339 19.42 19.42 0 -1 555.1151 11.54 11.54 0 -1 479.0974 29.36 29.36 0 -1 636.3161 36.48 36.48 0 -1 341.0898 3.26 3.26 0 -1 375.0712 13.97 13.97 0 -1 271.1542 31.22 31.22 0 -1 739.1274 26.78 26.78 0 -1 133.015 1.8 1.8 0 -1 215.0336 1.87 1.87 0 -1 297.2419 39.4 39.4 0 -1 739.1259 27.62 27.62 0 -1 323.0758 10.7 10.7 0 -1 389.0859 34.07 34.07 0 -1 309.2055 35.12 35.12 0 -1 421.1658 2.87 2.87 0 -1 343.0818 35.2 35.2 0 -1 163.0387 7.79 7.79 0 -1 3-phenoxypyridine-4-carboxylic acid O=C(O)c1c(Oc2ccccc2)cncc1 InChI=1S/C12H9NO3/c14-12(15)10-6-7-13-8-11(10)16-9-4-2-1-3-5-9/h1-8H,(H,14,15) 763.2059 13.48 13.48 0 -1 695.1422 4.42 4.42 0 -1 407.2401 38.12 38.12 0 -1 921.3886 8.51 8.51 0 -1 187.0962 13.84 13.84 0 -1 Aloe emodin O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C(C=C13)CO InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 723.181 14.27 14.27 0 -1 349.2135 36.23 36.23 0 -1 471.1412 32.22 32.22 0 -1 741.1428 17.6 17.6 0 -1 ROSMARINIC_ACID C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) 609.1264 25.51 25.51 0 -1 763.2083 13.64 13.64 0 -1 285.0396 32.73 32.73 0 -1 345.0605 29.78 29.78 0 -1 275.1484 10.91 10.91 0 -1 248.9597 1.32 1.32 0 -1 713.3521 37.39 37.39 0 -1 643.2026 33.24 33.24 0 -1 473.2002 5.13 5.13 0 -1 415.1953 8.16 8.16 0 -1 373.2591 31.47 31.47 0 -1 327.2167 31.02 31.02 0 -1 435.2497 32.47 32.47 0 -1 251.0544 7.34 7.34 0 -1 347.0757 6.43 6.43 0 -1 535.0864 21.73 21.73 0 -1 713.2439 33.24 33.24 0 -1 339.2532 37.97 37.97 0 -1 448.1858 2.91 2.91 0 -1 327.2169 31.35 31.35 0 -1 307.1902 34.83 34.83 0 -1 541.1336 14.64 14.64 0 -1 723.18 13.17 13.17 0 -1 197.0442 17.79 17.79 0 -1 449.2005 8.67 8.67 0 -1 401.2887 33.99 33.99 0 -1 705.1709 34.11 34.11 0 -1 541.3099 30.43 30.43 0 -1 291.195 38.4 38.4 0 -1 264.9337 1.32 1.32 0 -1 325.0911 4.89 4.89 0 -1 481.113 29.4 29.4 0 -1 163.0385 7.13 7.13 0 -1 329.2319 32.38 32.38 0 -1 373.0934 24.87 24.87 0 -1 733.1948 13.36 13.36 0 -1 711.3361 36.6 36.6 0 -1 297.2432 39.65 39.65 0 -1 535.2674 22.07 22.07 0 -1 559.084 21.73 21.73 0 -1 497.1092 15.6 15.6 0 -1 471.1427 30.64 30.64 0 -1 407.2406 39.4 39.4 0 -1 311.1876 35.42 35.42 0 -1 377.0899 2.27 2.27 0 -1 706.1743 8.2 8.2 0 -1 769.1729 19.11 19.11 0 -1 557.0929 22.66 22.66 0 -1 636.3146 36.35 36.35 0 -1 706.1729 4.5 4.5 0 -1 413.2519 34.07 34.07 0 -1 483.2713 30.47 30.47 0 -1 295.0805 6.47 6.47 0 -1 415.1954 10.54 10.54 0 -1 705.5258 38.92 38.92 0 -1 293.2091 38.56 38.56 0 -1 415.1629 2.34 2.34 0 -1 337.2368 38.68 38.68 0 -1 161.0243 18.52 18.52 0 -1 409.2563 38.92 38.92 0 -1 337.237 38.48 38.48 0 -1 339.2532 39.24 39.24 0 -1 311.0748 4.53 4.53 0 -1 491.0973 28.52 28.52 0 -1 (R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1 449.2002 7.79 7.79 0 -1 995.2794 29.08 29.08 0 -1 195.0507 1.8 1.8 0 -1 Suspect related to Volemitol (predicted molecular formula SIRIUS: C7H14O7 / BUDDY: C7H14O7) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H]- nan InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1 - 2.016 Da 187.1323 33.44 33.44 0 -1 290.0877 1.65 1.65 0 -1 638.3292 37.18 37.18 0 -1 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C20H35N11O3 / BUDDY: C27H43NO4S) with delta m/z 24.007 (putative explanation: unspecified; atomic difference: unspecified) [M-H]- nan nan 367.2834 39.36 39.36 0 -1 580.3244 34.57 34.57 0 -1 405.1669 8.83 8.83 0 -1 355.2472 34.87 34.87 0 -1 295.2267 38.84 38.84 0 -1 193.0494 14.8 14.8 0 -1 695.1438 4.76 4.76 0 -1 355.2853 39.57 39.57 0 -1 479.081 6.39 6.39 0 -1 Massbank:FIO00203 Myricitrin Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2 1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 471.1834 8.51 8.51 0 -1 275.1489 11.62 11.62 0 -1 377.2454 39.77 39.77 0 -1 741.14 18.89 18.89 0 -1 327.2166 32.81 32.81 0 -1 597.1214 10.42 10.42 0 -1 359.2787 36.97 36.97 0 -1 551.1195 29.12 29.12 0 -1 706.1745 5.09 5.09 0 -1 327.2164 31.55 31.55 0 -1 243.1591 35.08 35.08 0 -1 593.0919 11.54 11.54 0 -1 309.0609 4.19 4.19 0 -1 Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=CC=C(O)C=C2 1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2 316.9473 1.28 1.28 0 -1 391.2242 36.88 36.88 0 -1 727.329 33.66 33.66 0 -1 695.1431 6.35 6.35 0 -1 327.2159 32.19 32.19 0 -1 197.046 2.27 2.27 0 -1 565.189 6.84 6.84 0 -1 529.3 32.89 32.89 0 -1 257.1388 17.3 17.3 0 -1 341.2681 38.92 38.92 0 -1 472.204 2.87 2.87 0 -1 N-Acetyl-beta-D-galactosamine CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 593.1307 31.55 31.55 0 -1 555.1581 6.8 6.8 0 -1 517.078 30.13 30.13 0 -1 547.0631 22.7 22.7 0 -1 NCGC00384730-01 C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15?,17-,18?,20+,21?,22+,25?,26-,27?/m0/s1 487.2883 33.16 33.16 0 -1 323.0759 10.1 10.1 0 -1 325.0895 4.72 4.72 0 -1 585.1246 16.12 16.12 0 -1 371.2781 39.04 39.04 0 -1 740.1294 27.66 27.66 0 -1 653.3738 38.04 38.04 0 -1 557.089 4.5 4.5 0 -1 597.1224 11.22 11.22 0 -1 677.3731 37.39 37.39 0 -1 239.0779 1.55 1.55 0 -1 603.1721 31.06 31.06 0 -1 309.206 33.82 33.82 0 -1 311.222 35.84 35.84 0 -1 287.1488 13.4 13.4 0 -1 559.311 37.97 37.97 0 -1 415.1955 8.79 8.79 0 -1 954.2723 20.26 20.26 0 -1 311.0768 3.89 3.89 0 -1 405.168 10.54 10.54 0 -1 411.2734 38.68 38.68 0 -1 879.4932 39.16 39.16 0 -1 764.2096 13.6 13.6 0 -1 417.0954 15.35 15.35 0 -1 431.1913 19.3 19.3 0 -1 339.0501 9.53 9.53 0 -1 557.1729 6.47 6.47 0 -1 281.0649 6.92 6.92 0 -1 983.2814 15.44 15.44 0 -1 671.1399 34.36 34.36 0 -1 421.1661 2.72 2.72 0 -1 319.2279 37.72 37.72 0 -1 383.2786 37.56 37.56 0 -1 543.3259 30.64 30.64 0 -1 329.2324 33.62 33.62 0 -1 158.9774 1.12 1.12 0 -1 115.0047 2.24 2.24 0 -1 733.195 19.11 19.11 0 -1 293.1752 35.66 35.66 0 -1 8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid CCOc1cccc2c1OCC(C(=O)O)C2 InChI=1S/C12H14O4/c1-2-15-10-5-3-4-8-6-9(12(13)14)7-16-11(8)10/h3-5,9H,2,6-7H2,1H3,(H,13,14) 799.1831 13.6 13.6 0 -1 984.2844 20.41 20.41 0 -1 541.3119 31.43 31.43 0 -1 331.247 32.22 32.22 0 -1 15.994 15 0.7301 0 515 538 19 Cosine 0.7301 -10.028 -10 0.7459 0 563 564 6 Cosine 0.7459 10.029 10 0.8351 0 563 554 6 Cosine 0.8351 -326.048 -326 0.8437 0 349 258 3 Cosine 0.8437 -358.074 -358 0.7362 0 349 331 3 Cosine 0.7362 358.075 358 0.8657 0 349 361 3 Cosine 0.8657 322.096 322 0.9167 0 349 351 3 Cosine 0.9167 322.098 322 0.887 0 349 373 3 Cosine 0.887 -326.048 -326 0.7385 0 349 255 3 Cosine 0.7385 2.01 2 0.8728 0 349 325 3 Cosine 0.8728 2.012 2 0.9078 0 349 340 3 Cosine 0.9078 -2.011 -2 0.9092 0 349 366 3 Cosine 0.9092 113.979 113 0.7985 0 349 455 3 Cosine 0.7985 0.0 0 0.9176 0 285 290 7 Cosine 0.9176 -0.0 0 0.9402 0 285 298 7 Cosine 0.9402 -1.98 -1 0.7905 0 285 288 7 Cosine 0.7905 -14.017 -14 0.7211 0 258 161 3 Cosine 0.7211 -328.058 -328 0.8494 0 258 325 3 Cosine 0.8494 -328.06 -328 0.8642 0 258 340 3 Cosine 0.8642 -3.952 -3 0.8547 0 258 351 3 Cosine 0.8547 32.027 32 0.9025 0 258 361 3 Cosine 0.9025 -328.06 -328 0.8869 0 258 366 3 Cosine 0.8869 -3.95 -3 0.848 0 258 373 3 Cosine 0.848 -212.069 -212 0.759 0 258 455 3 Cosine 0.759 -152.048 -152 0.7459 0 483 334 3 Cosine 0.7459 46.007 46 0.729 0 483 356 3 Cosine 0.729 0.001 0 0.8909 0 483 472 3 Cosine 0.8909 -35.977 -35 0.8319 0 483 484 3 Cosine 0.8319 26.077 26 0.7057 0 121 157 21 Cosine 0.7057 27.997 27 0.7374 0 379 359 3 Cosine 0.7374 41.975 41 0.82 0 379 214 3 Cosine 0.82 43.989 43 0.7728 0 379 246 3 Cosine 0.7728 11.999 11 0.7235 0 379 262 3 Cosine 0.7235 41.975 41 0.771 0 379 245 3 Cosine 0.771 43.988 43 0.8036 0 379 236 3 Cosine 0.8036 43.988 43 0.7128 0 379 217 3 Cosine 0.7128 -0.001 0 0.7184 0 379 275 3 Cosine 0.7184 58.004 58 0.7447 0 379 279 3 Cosine 0.7447 0.0 0 0.0 0 537 535 20 MS1 annotation [M+FA]- [M-H]- dm/z=46.00511 2.0 21.986 21 0.7069 0 537 559 20 Cosine 0.7069 15.992 15 0.7022 0 246 359 3 Cosine 0.7022 -2.014 -2 0.8069 0 246 214 3 Cosine 0.8069 -0.001 0 0.7386 0 246 217 3 Cosine 0.7386 -0.001 0 0.7947 0 246 236 3 Cosine 0.7947 -2.014 -2 0.8036 0 246 245 3 Cosine 0.8036 43.99 43 0.7952 0 246 275 3 Cosine 0.7952 -30.012 -30 0.7101 0 383 380 9 Cosine 0.7101 15.996 15 0.7111 0 449 494 18 Cosine 0.7111 24.002 24 0.9054 0 549 564 6 Cosine 0.9054 -2.014 -2 0.8836 0 549 575 6 Cosine 0.8836 18.01 18 0.7748 0 549 526 6 Cosine 0.7748 180.042 180 0.7377 0 361 241 3 Cosine 0.7377 18.01 18 0.7919 0 361 161 3 Cosine 0.7919 360.085 360 0.8856 0 361 325 3 Cosine 0.8856 360.087 360 0.9036 0 361 340 3 Cosine 0.9036 35.979 35 0.8858 0 361 351 3 Cosine 0.8858 -360.086 -360 0.9143 0 361 366 3 Cosine 0.9143 -35.977 -35 0.8836 0 361 373 3 Cosine 0.8836 -244.096 -244 0.7938 0 361 455 3 Cosine 0.7938 -46.002 -46 0.7007 0 20 17 4 Cosine 0.7007 88.052 88 0.8112 0 568 564 6 Cosine 0.8112 -35.976 -35 0.7751 0 484 472 3 Cosine 0.7751 10.029 10 0.7126 0 484 331 3 Cosine 0.7126 42.055 42 0.7548 0 484 255 3 Cosine 0.7548 10.03 10 0.7288 0 484 356 3 Cosine 0.7288 -26.016 -26 0.8427 0 575 564 6 Cosine 0.8427 15.995 15 0.7111 0 575 526 6 Cosine 0.7111 30.012 30 0.7381 0 130 132 8 Cosine 0.7381 -1.98 -1 0.8009 0 290 301 7 Cosine 0.8009 -0.001 0 0.9102 0 290 298 7 Cosine 0.9102 -1.981 -1 0.8221 0 290 306 7 Cosine 0.8221 -200.067 -200 0.7599 0 150 147 3 Cosine 0.7599 18.016 18 0.7833 0 150 111 3 Cosine 0.7833 15.993 15 0.8073 0 150 277 3 Cosine 0.8073 18.009 18 0.7797 0 150 331 3 Cosine 0.7797 18.007 18 0.803 0 150 356 3 Cosine 0.803 180.04 180 0.7918 0 150 360 3 Cosine 0.7918 3.992 3 0.7397 0 150 424 3 Cosine 0.7397 -31.985 -31 0.7423 0 150 425 3 Cosine 0.7423 3.993 3 0.7417 0 150 445 3 Cosine 0.7417 -31.983 -31 0.7565 0 150 446 3 Cosine 0.7565 32.026 32 0.8305 0 294 334 3 Cosine 0.8305 -2.014 -2 0.7786 0 402 398 11 Cosine 0.7786 -84.04 -84 0.7204 0 237 84 2 Cosine 0.7204 37.979 37 0.7422 0 237 292 2 Cosine 0.7422 16.0 16 0.796 0 313 397 7 Cosine 0.796 -86.004 -86 0.88 0 313 256 7 Cosine 0.88 60.054 60 0.7477 0 313 225 7 Cosine 0.7477 -43.992 -43 0.7953 0 313 303 7 Cosine 0.7953 -43.991 -43 0.8629 0 313 311 7 Cosine 0.8629 43.99 43 0.761 0 313 352 7 Cosine 0.761 -0.002 0 0.8732 0 313 304 7 Cosine 0.8732 -46.005 -46 0.9351 0 313 309 7 Cosine 0.9351 15.996 15 0.8412 0 313 385 7 Cosine 0.8412 0.0 0 0.8437 0 254 259 10 Cosine 0.8437 -28.031 -28 0.7691 0 254 443 10 Cosine 0.7691 -11.963 -11 0.7512 0 63 38 5 Cosine 0.7512 -0.001 0 0.9269 0 63 90 5 Cosine 0.9269 -152.048 -152 0.7168 0 334 472 3 Cosine 0.7168 -46.003 -46 0.7333 0 431 434 14 Cosine 0.7333 43.99 43 0.8296 0 431 429 14 Cosine 0.8296 -82.043 -82 0.8051 0 463 301 7 Cosine 0.8051 -82.042 -82 0.8406 0 463 306 7 Cosine 0.8406 -40.032 -40 0.8687 0 463 416 7 Cosine 0.8687 -14.015 -14 0.8412 0 463 487 7 Cosine 0.8412 -40.031 -40 0.8278 0 463 422 7 Cosine 0.8278 -82.043 -82 0.8042 0 463 288 7 Cosine 0.8042 -40.031 -40 0.8186 0 463 411 7 Cosine 0.8186 -28.03 -28 0.8492 0 463 502 7 Cosine 0.8492 -42.045 -42 0.8068 0 463 517 7 Cosine 0.8068 -162.032 -162 0.7648 0 161 241 3 Cosine 0.7648 -162.031 -162 0.7088 0 161 218 3 Cosine 0.7088 -160.016 -160 0.7045 0 161 224 3 Cosine 0.7045 -342.075 -342 0.7372 0 161 325 3 Cosine 0.7372 -342.076 -342 0.7287 0 161 366 3 Cosine 0.7287 -0.001 0 0.7231 0 282 279 3 Cosine 0.7231 0.0 0 0.0 0 559 556 -1 MS1 annotation [M+FA]- [M-H]- dm/z=46.00548 2.0 -26.013 -26 0.8475 0 438 411 7 Cosine 0.8475 -26.014 -26 0.8288 0 438 416 7 Cosine 0.8288 -0.0 0 0.7309 0 241 262 3 Cosine 0.7309 -0.0 0 0.7852 0 241 218 3 Cosine 0.7852 -2.015 -2 0.8174 0 241 224 3 Cosine 0.8174 -15.996 -15 0.7756 0 241 364 3 Cosine 0.7756 15.995 15 0.7136 0 171 221 24 Cosine 0.7136 130.048 130 0.7474 0 425 262 3 Cosine 0.7474 0.001 0 0.7354 0 425 446 3 Cosine 0.7354 -35.977 -35 0.8248 0 425 424 3 Cosine 0.8248 -47.978 -47 0.701 0 425 277 3 Cosine 0.701 -35.975 -35 0.7402 0 66 17 4 Cosine 0.7402 -0.0 0 0.9278 0 288 301 7 Cosine 0.9278 -0.001 0 0.9119 0 288 306 7 Cosine 0.9119 -42.011 -42 0.8552 0 288 416 7 Cosine 0.8552 -96.057 -96 0.8581 0 288 487 7 Cosine 0.8581 -42.012 -42 0.8543 0 288 422 7 Cosine 0.8543 -110.073 -110 0.8753 0 288 502 7 Cosine 0.8753 -124.088 -124 0.8429 0 288 517 7 Cosine 0.8429 -42.012 -42 0.869 0 288 411 7 Cosine 0.869 -14.017 -14 0.7127 0 593 586 13 Cosine 0.7127 -92.03 -92 0.7894 0 340 212 3 Cosine 0.7894 324.108 324 0.8756 0 340 351 3 Cosine 0.8756 324.11 324 0.8374 0 340 373 3 Cosine 0.8374 115.991 115 0.7821 0 340 455 3 Cosine 0.7821 -0.002 0 0.9217 0 340 325 3 Cosine 0.9217 0.0 0 0.9392 0 340 366 3 Cosine 0.9392 20.025 20 0.7355 0 412 286 12 Cosine 0.7355 0.004 0 0.7528 0 146 132 8 Cosine 0.7528 -208.117 -208 0.8223 0 455 351 3 Cosine 0.8223 115.989 115 0.8113 0 455 325 3 Cosine 0.8113 115.99 115 0.8181 0 455 366 3 Cosine 0.8181 74.036 74 0.7091 0 259 229 10 Cosine 0.7091 -0.001 0 0.9614 0 356 331 3 Cosine 0.9614 15.995 15 0.7767 0 356 419 3 Cosine 0.7767 35.977 35 0.7654 0 356 351 3 Cosine 0.7654 -35.975 -35 0.8198 0 356 373 3 Cosine 0.8198 15.995 15 0.7908 0 356 418 3 Cosine 0.7908 32.025 32 0.9042 0 356 255 3 Cosine 0.9042 -342.119 -342 0.8324 0 45 38 5 Cosine 0.8324 2.014 2 0.7248 0 398 388 11 Cosine 0.7248 -176.047 -176 0.7208 0 424 360 3 Cosine 0.7208 -12.001 -12 0.7458 0 424 277 3 Cosine 0.7458 15.997 15 0.7467 0 508 471 12 Cosine 0.7467 1.999 1 0.7413 0 508 261 12 Cosine 0.7413 -94.078 -94 0.7428 0 482 286 12 Cosine 0.7428 -80.082 -80 0.719 0 482 471 12 Cosine 0.719 -20.027 -20 0.7048 0 360 147 3 Cosine 0.7048 198.055 198 0.7955 0 360 111 3 Cosine 0.7955 164.046 164 0.7123 0 360 277 3 Cosine 0.7123 0.0 0 0.7821 0 360 350 3 Cosine 0.7821 -196.074 -196 0.8293 0 445 147 3 Cosine 0.8293 -64.031 -64 0.786 0 445 473 3 Cosine 0.786 -35.976 -35 0.8497 0 445 446 3 Cosine 0.8497 -12.001 -12 0.8377 0 445 277 3 Cosine 0.8377 -18.014 -18 0.7545 0 224 359 3 Cosine 0.7545 -2.016 -2 0.7619 0 224 262 3 Cosine 0.7619 -18.011 -18 0.7935 0 224 364 3 Cosine 0.7935 178.026 178 0.7069 0 224 331 3 Cosine 0.7069 2.015 2 0.8037 0 224 218 3 Cosine 0.8037 -15.999 -15 0.722 0 359 218 3 Cosine 0.722 -15.998 -15 0.7194 0 359 262 3 Cosine 0.7194 0.002 0 0.767 0 359 364 3 Cosine 0.767 21.985 21 0.7677 0 539 564 6 Cosine 0.7677 20.026 20 0.7049 0 539 526 6 Cosine 0.7049 31.933 31 0.7021 0 199 172 23 Cosine 0.7021 -2.013 -2 0.7685 0 236 214 3 Cosine 0.7685 2.012 2 0.742 0 236 245 3 Cosine 0.742 -42.011 -42 0.8685 0 411 301 7 Cosine 0.8685 -42.01 -42 0.8833 0 411 306 7 Cosine 0.8833 0.001 0 0.8869 0 411 416 7 Cosine 0.8869 -54.046 -54 0.8793 0 411 487 7 Cosine 0.8793 -0.0 0 0.8783 0 411 422 7 Cosine 0.8783 -68.061 -68 0.9018 0 411 502 7 Cosine 0.9018 -82.076 -82 0.8362 0 411 517 7 Cosine 0.8362 15.994 15 0.7845 0 419 331 3 Cosine 0.7845 0.0 0 0.851 0 419 418 3 Cosine 0.851 -11.964 -11 0.7434 0 90 38 5 Cosine 0.7434 -260.105 -260 0.7841 0 473 147 3 Cosine 0.7841 -76.032 -76 0.8736 0 473 277 3 Cosine 0.8736 -28.055 -28 0.8746 0 473 446 3 Cosine 0.8746 -275.395 -275 0.8428 0 12 565 15 Cosine 0.8428 -184.074 -184 0.8522 0 277 147 3 Cosine 0.8522 68.026 68 0.7375 0 277 296 3 Cosine 0.7375 -47.977 -47 0.8739 0 277 446 3 Cosine 0.8739 -38.09 -38 0.8439 0 517 397 7 Cosine 0.8439 -124.087 -124 0.8185 0 517 301 7 Cosine 0.8185 -82.077 -82 0.835 0 517 416 7 Cosine 0.835 -28.03 -28 0.8826 0 517 487 7 Cosine 0.8826 -82.076 -82 0.8643 0 517 422 7 Cosine 0.8643 -14.015 -14 0.8835 0 517 502 7 Cosine 0.8835 -38.087 -38 0.8399 0 517 385 7 Cosine 0.8399 198.055 198 0.7678 0 350 111 3 Cosine 0.7678 -232.051 -232 0.8213 0 446 147 3 Cosine 0.8213 -116.003 -116 0.717 0 446 296 3 Cosine 0.717 130.049 130 0.7009 0 446 262 3 Cosine 0.7009 -13.998 -13 0.7175 0 261 471 12 Cosine 0.7175 -42.014 -42 0.7033 0 352 256 7 Cosine 0.7033 104.043 104 0.7373 0 352 225 7 Cosine 0.7373 -0.001 0 0.7105 0 352 311 7 Cosine 0.7105 43.988 43 0.753 0 352 304 7 Cosine 0.753 -2.015 -2 0.8192 0 352 309 7 Cosine 0.8192 -13.997 -13 0.7652 0 471 286 12 Cosine 0.7652 -15.996 -15 0.7359 0 364 262 3 Cosine 0.7359 -160.013 -160 0.7018 0 364 111 3 Cosine 0.7018 -15.996 -15 0.7558 0 364 218 3 Cosine 0.7558 -0.0 0 0.772 0 245 220 3 Cosine 0.772 -0.0 0 0.8055 0 245 214 3 Cosine 0.8055 41.976 41 0.7195 0 245 275 3 Cosine 0.7195 -35.976 -35 0.8274 0 373 331 3 Cosine 0.8274 0.002 0 0.9324 0 373 351 3 Cosine 0.9324 -3.95 -3 0.8252 0 373 255 3 Cosine 0.8252 324.108 324 0.8756 0 373 325 3 Cosine 0.8756 324.109 324 0.8936 0 373 366 3 Cosine 0.8936 -14.017 -14 0.8009 0 385 420 7 Cosine 0.8009 0.004 0 0.873 0 385 397 7 Cosine 0.873 -10.057 -10 0.8573 0 385 487 7 Cosine 0.8573 43.989 43 0.8604 0 385 422 7 Cosine 0.8604 15.995 15 0.8198 0 385 304 7 Cosine 0.8198 -24.072 -24 0.8693 0 385 502 7 Cosine 0.8693 -0.001 0 0.9426 0 306 301 7 Cosine 0.9426 -42.01 -42 0.8935 0 306 416 7 Cosine 0.8935 -42.011 -42 0.842 0 306 422 7 Cosine 0.842 -96.056 -96 0.8482 0 306 487 7 Cosine 0.8482 -110.072 -110 0.8659 0 306 502 7 Cosine 0.8659 0.003 0 0.7912 0 391 407 1 Cosine 0.7912 -2.013 -2 0.8126 0 429 434 14 Cosine 0.8126 41.976 41 0.7359 0 214 275 3 Cosine 0.7359 0.0 0 0.8139 0 253 244 22 Cosine 0.8139 -86.002 -86 0.8172 0 304 256 7 Cosine 0.8172 60.055 60 0.7604 0 304 225 7 Cosine 0.7604 -43.99 -43 0.7692 0 304 303 7 Cosine 0.7692 43.989 43 0.8171 0 304 311 7 Cosine 0.8171 46.003 46 0.878 0 304 309 7 Cosine 0.878 -42.011 -42 0.8665 0 301 416 7 Cosine 0.8665 -42.012 -42 0.837 0 301 422 7 Cosine 0.837 -110.073 -110 0.8599 0 301 502 7 Cosine 0.8599 15.994 15 0.8011 0 418 331 3 Cosine 0.8011 48.02 48 0.7215 0 418 255 3 Cosine 0.7215 32.026 32 0.9141 0 331 255 3 Cosine 0.9141 -35.978 -35 0.7868 0 331 351 3 Cosine 0.7868 -40.035 -40 0.7926 0 397 417 7 Cosine 0.7926 -10.06 -10 0.8513 0 397 487 7 Cosine 0.8513 -0.001 0 0.8762 0 416 422 7 Cosine 0.8762 -54.047 -54 0.8908 0 416 487 7 Cosine 0.8908 -68.062 -68 0.8659 0 416 502 7 Cosine 0.8659 324.106 324 0.8791 0 351 325 3 Cosine 0.8791 -324.108 -324 0.9224 0 351 366 3 Cosine 0.9224 146.057 146 0.7405 0 225 256 7 Cosine 0.7405 104.045 104 0.7148 0 225 303 7 Cosine 0.7148 106.058 106 0.792 0 225 309 7 Cosine 0.792 104.044 104 0.7674 0 225 311 7 Cosine 0.7674 0.0 0 0.8104 0 407 400 1 Cosine 0.8104 -54.046 -54 0.9077 0 422 487 7 Cosine 0.9077 -68.061 -68 0.9157 0 422 502 7 Cosine 0.9157 42.011 42 0.7895 0 564 526 6 Cosine 0.7895 -14.016 -14 0.9074 0 487 502 7 Cosine 0.9074 -42.012 -42 0.8254 0 303 256 7 Cosine 0.8254 2.013 2 0.8252 0 303 309 7 Cosine 0.8252 -0.001 0 0.8051 0 303 311 7 Cosine 0.8051 -39.999 -39 0.8999 0 256 309 7 Cosine 0.8999 -42.013 -42 0.9028 0 256 311 7 Cosine 0.9028 -116.048 -116 0.8048 0 296 147 3 Cosine 0.8048 -2.014 -2 0.8916 0 311 309 7 Cosine 0.8916 31.994 31 0.7195 0 216 123 16 Cosine 0.7195 -92.028 -92 0.7829 0 212 325 3 Cosine 0.7829 -92.03 -92 0.7715 0 212 366 3 Cosine 0.7715 -0.001 0 0.9125 0 325 366 3 Cosine 0.9125 0.004 0 0.7595 0 17 21 4 Cosine 0.7595 0.0 0 0.0 0 192 191 -1 MS1 annotation [M+HFA-2H+Na]- [M+FA]- dm/z=21.98216 2.0 0.0 0 0.0 0 131 129 -1 MS1 annotation [M-2H+Na]- [M+FA]- dm/z=24.01813 2.0 0.0 0 0.0 0 107 100 -1 MS1 annotation [2M-2H2O+FA]- [M-2H+Na]- dm/z=82.04125 2.0 nf_output/networking/merged_pairs.tsv0000644000000000000000000004130514720040337017170 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 12 565 -275.395 0.000 0.8428 0.5305 1 17 20 -46.002 0.000 0.7007 0.6870 1 17 21 0.004 0.000 0.7595 0.5892 1 17 66 -35.975 0.000 0.7402 0.6227 1 38 45 -342.119 0.000 0.8324 0.5715 1 38 63 -11.963 0.000 0.7512 0.4529 1 38 90 -11.964 0.000 0.7434 0.3938 1 63 90 -0.001 0.000 0.9269 0.7085 1 84 237 -84.040 0.000 0.7204 0.5237 1 111 150 18.016 0.000 0.7833 0.6466 1 111 350 198.055 0.000 0.7678 0.5712 1 111 360 198.055 0.000 0.7955 0.5942 1 111 364 -160.013 0.000 0.7018 0.5020 1 121 157 26.077 0.000 0.7057 0.5378 1 123 216 31.994 0.000 0.7195 0.4091 1 130 132 30.012 0.000 0.7381 0.4835 1 132 146 0.004 0.000 0.7528 0.6016 1 147 150 -200.067 0.000 0.7599 0.4140 1 147 277 -184.074 0.000 0.8522 0.4839 1 147 296 -116.048 0.000 0.8048 0.4812 1 147 360 -20.027 0.000 0.7048 0.4695 1 147 445 -196.074 0.000 0.8293 0.5071 1 147 446 -232.051 0.000 0.8213 0.5326 1 147 473 -260.105 0.000 0.7841 0.3590 1 150 277 15.993 0.000 0.8073 0.5684 1 150 331 18.009 0.000 0.7797 0.7024 1 150 356 18.007 0.000 0.8030 0.7702 1 150 360 180.040 0.000 0.7918 0.5242 1 150 364 -178.028 0.000 0.7269 0.5502 1 150 418 34.003 0.000 0.7054 0.6443 1 150 419 34.003 0.000 0.7050 0.6348 1 150 424 3.992 0.000 0.7397 0.5802 1 150 425 -31.985 0.000 0.7423 0.5886 1 150 445 3.993 0.000 0.7417 0.5303 1 150 446 -31.983 0.000 0.7565 0.4548 1 150 473 -60.038 0.000 0.7121 0.4122 1 161 218 -162.031 0.000 0.7088 0.4831 1 161 224 -160.016 0.000 0.7045 0.3964 1 161 241 -162.032 0.000 0.7648 0.5294 1 161 258 -14.017 0.000 0.7211 0.6021 1 161 325 -342.075 0.000 0.7372 0.5618 1 161 349 -340.065 0.000 0.7051 0.4998 1 161 351 -17.969 0.000 0.7597 0.6601 1 161 361 18.010 0.000 0.7919 0.6811 1 161 366 -342.076 0.000 0.7287 0.6811 1 161 373 -17.967 0.000 0.7809 0.6852 1 171 221 15.995 0.000 0.7136 0.5972 1 172 199 31.933 0.000 0.7021 0.4127 1 212 325 -92.028 0.000 0.7829 0.5114 1 212 340 -92.030 0.000 0.7894 0.4956 1 212 366 -92.030 0.000 0.7715 0.3939 1 214 236 -2.013 0.000 0.7685 0.5230 1 214 245 -0.000 0.000 0.8055 0.5710 1 214 246 -2.014 0.000 0.8069 0.6375 1 214 275 41.976 0.000 0.7359 0.5296 1 214 379 41.975 0.000 0.8200 0.6498 1 217 246 -0.001 0.000 0.7386 0.5881 1 217 379 43.988 0.000 0.7128 0.5341 1 218 224 2.015 0.000 0.8037 0.5483 1 218 241 -0.000 0.000 0.7852 0.5932 1 218 349 -178.034 0.000 0.7015 0.5872 1 218 351 144.063 0.000 0.7246 0.5152 1 218 359 -15.999 0.000 0.7220 0.5549 1 218 364 -15.996 0.000 0.7558 0.6147 1 218 373 144.064 0.000 0.7390 0.5472 1 220 245 -0.000 0.000 0.7720 0.6202 1 224 241 -2.015 0.000 0.8174 0.5456 1 224 262 -2.016 0.000 0.7619 0.4936 1 224 331 178.026 0.000 0.7069 0.4600 1 224 351 142.048 0.000 0.7266 0.4551 1 224 359 -18.014 0.000 0.7545 0.5040 1 224 364 -18.011 0.000 0.7935 0.4866 1 224 373 142.049 0.000 0.7340 0.4772 1 225 256 146.057 0.000 0.7405 0.5376 1 225 261 15.995 0.000 0.7101 0.4393 1 225 286 15.994 0.000 0.7218 0.5263 1 225 303 104.045 0.000 0.7148 0.4889 1 225 304 60.055 0.000 0.7604 0.5132 1 225 309 106.058 0.000 0.7920 0.5350 1 225 311 104.044 0.000 0.7674 0.5409 1 225 313 60.054 0.000 0.7477 0.4649 1 225 352 104.043 0.000 0.7373 0.4171 1 229 259 74.036 0.000 0.7091 0.4749 1 236 245 2.012 0.000 0.7420 0.4394 1 236 246 -0.001 0.000 0.7947 0.6384 1 236 379 43.988 0.000 0.8036 0.6497 1 237 292 37.979 0.000 0.7422 0.4725 1 241 262 -0.000 0.000 0.7309 0.5547 1 241 325 -180.043 0.000 0.7331 0.6320 1 241 349 -178.033 0.000 0.7209 0.5673 1 241 351 144.063 0.000 0.7633 0.5322 1 241 359 -15.998 0.000 0.7190 0.5167 1 241 361 180.042 0.000 0.7377 0.5322 1 241 364 -15.996 0.000 0.7756 0.5683 1 241 366 -180.045 0.000 0.7001 0.5322 1 241 373 144.065 0.000 0.7627 0.5322 1 244 253 0.000 0.000 0.8139 0.4589 1 245 246 -2.014 0.000 0.8036 0.5439 1 245 275 41.976 0.000 0.7195 0.4555 1 245 379 41.975 0.000 0.7710 0.5004 1 246 275 43.990 0.000 0.7952 0.6644 1 246 359 15.992 0.000 0.7022 0.5941 1 246 379 43.989 0.000 0.7728 0.6608 1 254 259 0.000 0.000 0.8437 0.6647 1 254 443 -28.031 0.000 0.7691 0.6446 1 255 331 32.026 0.000 0.9141 0.7557 1 255 349 -326.048 0.000 0.7385 0.5553 1 255 351 -3.952 0.000 0.7634 0.6579 1 255 356 32.025 0.000 0.9042 0.7557 1 255 373 -3.950 0.000 0.8252 0.6658 1 255 418 48.020 0.000 0.7215 0.6111 1 255 484 42.055 0.000 0.7548 0.5335 1 256 288 15.993 0.000 0.7368 0.4949 1 256 303 -42.012 0.000 0.8254 0.5806 1 256 304 -86.002 0.000 0.8172 0.5594 1 256 306 15.992 0.000 0.7411 0.5130 1 256 309 -39.999 0.000 0.8999 0.7255 1 256 311 -42.013 0.000 0.9028 0.7250 1 256 313 -86.004 0.000 0.8800 0.6939 1 256 352 -42.014 0.000 0.7033 0.4162 1 258 325 -328.058 0.000 0.8494 0.5524 1 258 340 -328.060 0.000 0.8642 0.6202 1 258 349 -326.048 0.000 0.8437 0.5359 1 258 351 -3.952 0.000 0.8547 0.6170 1 258 361 32.027 0.000 0.9025 0.6325 1 258 366 -328.060 0.000 0.8869 0.6672 1 258 373 -3.950 0.000 0.8480 0.6923 1 258 455 -212.069 0.000 0.7590 0.3974 1 261 286 -0.001 0.000 0.7071 0.4129 1 261 385 60.055 0.000 0.7828 0.4944 1 261 397 60.059 0.000 0.7637 0.4481 1 261 412 20.024 0.000 0.7041 0.4323 1 261 415 46.086 0.000 0.7129 0.4129 1 261 416 104.045 0.000 0.7147 0.3814 1 261 422 104.044 0.000 0.7212 0.4129 1 261 463 64.013 0.000 0.7291 0.3814 1 261 471 -13.998 0.000 0.7175 0.4481 1 261 487 49.999 0.000 0.7565 0.4316 1 261 502 35.983 0.000 0.7533 0.4367 1 261 508 1.999 0.000 0.7413 0.4481 1 261 517 21.969 0.000 0.7699 0.4129 1 262 359 -15.998 0.000 0.7194 0.5082 1 262 364 -15.996 0.000 0.7359 0.5290 1 262 379 11.999 0.000 0.7235 0.5980 1 262 425 130.048 0.000 0.7474 0.6481 1 262 446 130.049 0.000 0.7009 0.4302 1 275 379 -0.001 0.000 0.7184 0.5347 1 277 296 68.026 0.000 0.7375 0.4893 1 277 360 164.046 0.000 0.7123 0.4717 1 277 424 -12.001 0.000 0.7458 0.6005 1 277 425 -47.978 0.000 0.7010 0.4764 1 277 445 -12.001 0.000 0.8377 0.5919 1 277 446 -47.977 0.000 0.8739 0.6158 1 277 473 -76.032 0.000 0.8736 0.5442 1 279 282 -0.001 0.000 0.7231 0.6152 1 279 379 58.004 0.000 0.7447 0.5718 1 285 288 -1.980 0.000 0.7905 0.5055 1 285 290 0.000 0.000 0.9176 0.7318 1 285 298 -0.000 0.000 0.9402 0.8081 1 285 301 -1.980 0.000 0.7834 0.4956 1 285 306 -1.981 0.000 0.7871 0.4956 1 285 411 -43.991 0.000 0.7655 0.5256 1 285 416 -43.990 0.000 0.7556 0.4805 1 285 422 -43.991 0.000 0.7441 0.4956 1 285 463 -84.022 0.000 0.7269 0.4805 1 285 487 -98.037 0.000 0.7445 0.4956 1 285 502 -112.053 0.000 0.7600 0.5251 1 285 517 -126.067 0.000 0.7234 0.4631 1 286 385 60.056 0.000 0.7809 0.5291 1 286 397 60.060 0.000 0.7683 0.5123 1 286 412 20.025 0.000 0.7355 0.5377 1 286 417 20.025 0.000 0.7093 0.5123 1 286 422 104.045 0.000 0.7421 0.5123 1 286 471 -13.997 0.000 0.7652 0.5029 1 286 482 -94.078 0.000 0.7428 0.4927 1 286 487 50.000 0.000 0.7478 0.5123 1 286 502 35.984 0.000 0.7451 0.5123 1 286 508 2.000 0.000 0.7282 0.4562 1 286 517 21.970 0.000 0.7730 0.5123 1 288 290 1.980 0.000 0.7848 0.5283 1 288 298 1.979 0.000 0.7047 0.4243 1 288 301 -0.000 0.000 0.9278 0.7984 1 288 306 -0.001 0.000 0.9119 0.7497 1 288 385 -86.001 0.000 0.7547 0.5481 1 288 397 -85.997 0.000 0.7352 0.6317 1 288 411 -42.012 0.000 0.8690 0.6750 1 288 412 -126.032 0.000 0.7444 0.5365 1 288 416 -42.011 0.000 0.8552 0.7133 1 288 417 -126.033 0.000 0.7171 0.5687 1 288 422 -42.012 0.000 0.8543 0.7450 1 288 438 -68.025 0.000 0.7635 0.5550 1 288 463 -82.043 0.000 0.8042 0.6313 1 288 487 -96.057 0.000 0.8581 0.7450 1 288 502 -110.073 0.000 0.8753 0.7331 1 288 508 -144.057 0.000 0.7284 0.4864 1 288 517 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373.09219592491456 29.579584 446 409.0685692340945 29.579584 448 345.0605190842752 29.7754 449 315.05077575244144 30.084883 450 517.0779637754363 30.1289 451 541.3099335961493 30.432966 452 483.2713498040755 30.473583 453 471.1426628385019 30.640417 454 543.3258616218177 30.640417 455 603.1717128056462 30.640417 457 417.2846123666486 30.927067 459 327.2166549894664 31.01525 460 603.1720822615653 31.0583 461 491.1164807138156 31.1002 462 271.1542006231531 31.2231 463 529.1354626394558 31.264116 464 327.21688127548407 31.346634 465 541.3118924093079 31.427116 466 373.2590561484035 31.4703 467 327.21644375989865 31.5548 469 593.130653016057 31.5548 471 607.1466360061673 31.679783 472 313.07170532667715 31.83945 473 437.12344982190046 32.05835 474 327.2159099362472 32.186268 475 331.24698207556145 32.22465 476 471.14118612048 32.22465 478 329.2318943434485 32.384335 480 435.2497076548565 32.467316 482 687.2285344421938 32.582165 483 313.0710358258951 32.619534 484 349.04765971305363 32.619534 487 543.1503162096438 32.695667 488 285.0395936692651 32.73495 491 327.21662817349454 32.8135 492 529.2999781944503 32.890133 493 487.28831351339113 33.15523 494 299.05477891506166 33.236416 495 643.20257977403 33.236416 496 713.2438757336477 33.236416 497 187.132320151196 33.443565 498 329.23235276185954 33.615135 499 691.3527336331694 33.656067 500 727.3290239563236 33.656067 502 557.1659403136516 33.737015 503 309.20597811478405 33.817184 504 401.2886875028992 33.988117 505 389.0858589844402 34.068134 506 413.2519431520938 34.068134 507 705.1709374836895 34.107384 508 591.1500219384877 34.228935 509 671.139887583735 34.357784 510 351.21628642401384 34.4873 511 580.3243631229404 34.5701 512 439.26829458488544 34.78975 514 307.19022364203346 34.829746 515 329.0653923286618 34.868687 516 355.2471672878072 34.868687 517 571.1803938278257 34.9907 518 243.1590565000432 35.07525 519 309.2054841228017 35.115818 520 343.0818455641902 35.195816 524 861.4463336114349 35.378784 525 311.18758155737 35.419067 526 582.3396896734238 35.419067 527 293.1751513260459 35.6627 528 311.2220110057127 35.837917 531 309.18314011507533 36.22705 532 349.2134664048164 36.22705 533 636.3145815437161 36.35227 534 636.3161200370147 36.48035 535 675.3597400322228 36.600933 536 711.3361443854275 36.600933 537 721.3648524981455 36.600933 538 313.0717168782241 36.675167 539 562.3139345464617 36.83835 540 391.22422175297095 36.878517 541 359.2786646101282 36.965782 542 638.3291612773852 37.1791 544 677.3731252684187 37.393982 545 713.3520744589774 37.393982 548 383.27858641622 37.559116 549 564.3302311937421 37.639183 550 319.2279124582333 37.719067 552 339.2531657119131 37.968082 553 559.311047533148 37.968082 554 540.3290195468885 38.00548 555 293.21099775089704 38.042934 556 653.3737621223593 38.042934 559 699.3792426056802 38.042934 561 407.24005985706833 38.1185 563 530.3003706501422 38.27947 564 540.3286136396898 38.27947 565 608.3166446283404 38.27947 568 452.27668906868365 38.356567 569 291.1950442791211 38.395317 570 337.2370103647608 38.478283 571 293.20907195725096 38.556835 572 341.26841710912424 38.636967 573 337.2367639936901 38.677567 574 411.2733871238997 38.677567 575 566.3443353204691 38.716915 576 295.2266513789211 38.83865 578 341.2680619342369 38.919518 579 409.2563163085728 38.919518 580 705.5257977455049 38.919518 581 371.2781240890649 39.043518 583 879.4931705097931 39.1583 584 339.2532143199681 39.237583 585 367.28335891245 39.3643 586 809.4506837492713 39.3643 587 297.2419325335113 39.403316 589 407.2405945084362 39.403316 590 355.28528564119097 39.567383 591 297.2432262236976 39.65025 592 377.2453571295583 39.7722 593 823.4676118060703 39.7722 595 891.4571553869932 39.7722 nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000114720040327016220 0ustar rootroot nf_output/MASSBANKEU.mgf.tsv0000644000000000000000000000000114720040326014523 0ustar rootroot nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000000000000000000114720040325017616 0ustar rootroot nf_output/CASMI.mgf.tsv0000644000000000000000000000000114720040327013727 0ustar rootroot nf_output/MIADB.mgf.tsv0000644000000000000000000000000114720040325013705 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000114720040327016575 0ustar rootroot nf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000114720040325014145 0ustar rootroot nf_output/metadata/0000755000000000000000000000000014720040326013355 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000000114720040326017205 0ustar rootroot nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv0000644000000000000000000000000114720040326016706 0ustar rootroot nf_output/CMMC-REFRAME-POSITIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114720040327017233 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv0000644000000000000000000000000114720040327016433 0ustar rootroot nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv0000644000000000000000000000000114720040327016543 0ustar rootroot nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv0000644000000000000000000000000114720040326015772 0ustar rootroot nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000000000000000000114720040326020265 0ustar rootroot nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv0000644000000000000000000000000114720040326016146 0ustar rootroot nf_output/BILELIB19.mgf.tsv0000644000000000000000000000000114720040327014307 0ustar rootroot nf_output/SUMNER.mgf.tsv0000644000000000000000000000000114720040327014104 0ustar rootroot nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000000000000000000114720040326016143 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000114720040326017465 0ustar rootroot nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114720040325017114 0ustar rootroot nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000000000000000000114720040325015732 0ustar rootroot nf_output/GNPS-DRUG-ANALOG.mgf.tsv0000644000000000000000000000000114720040325015336 0ustar rootroot nf_output/LDB_NEGATIVE.mgf.tsv0000644000000000000000000000000114720040327014756 0ustar rootroot nf_output/filesummary/0000755000000000000000000000000014720040330014125 5ustar rootrootnf_output/filesummary/summaryresult.tsv0000644000000000000000000000000114720040330017606 0ustar rootroot nf_output/GNPS-BILE-ACID-MODIFICATIONS.mgf.tsv0000644000000000000000000000000114720040330017031 0ustar rootroot nf_output/MSNLIB-NEGATIVE.mgf.tsv0000644000000000000000000000000114720040332015253 0ustar rootroot nf_output/NEO-MSMS.mgf.tsv0000644000000000000000000000000114720040326014270 0ustar rootroot nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114720040326017052 0ustar rootroot nf_output/library_intermediate/0000755000000000000000000000000014720041343015773 5ustar rootrootnf_output/library_intermediate/merged_results.tsv0000644000000000000000000007074514720041343021572 0ustar rootroot#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 331 spectra_filtered.mgf *..* :21366 21366 -1 0 359.077 -1 0.98598 0 0 361.743 30610 rosmarinic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf331 -1 MSNLIB-NEGATIVE.mgf 1.10486 7 0 0.000396729 359.077 0 CCMSLIB00012323714 309 spectra_filtered.mgf *..* :57092 57092 -1 0 463.088 -1 0.976958 0 0 93771200.0 373230 Suspect related to NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (predicted molecular formula SIRIUS: C21H20O12 / BUDDY: C23H20N4O3S2) with delta m/z -86.0 (putative explanation: Malonylation (reverse)|Serine analog (reverse); atomic difference: -3C,-2H,-3O|-3C,-5H,-1N,-2O) [M-H]- [M-H]- GNPS-SUSPECTLIST temp/spectra_filtered.mgf309 -1 GNPS-SUSPECTLIST.mgf 86371.3 15 0 39.9975 503.086 0 CCMSLIB00012136839 256 spectra_filtered.mgf *..* :18837 30836 -1 0 433.078 -1 0.970863 0 0 2949.0 49050 Massbank:PR306741 Quercetin-3-O-xyloside M-H MASSBANK temp/spectra_filtered.mgf256 -1 MASSBANK.mgf 69290.8 13 0 30.0083 463.086 0 CCMSLIB00005744388 351 spectra_filtered.mgf *..* :3157 21620 -1 0 359.077 -1 0.963837 0 0 195.721 34220 ROSMARINIC ACID [M-H]- MONA temp/spectra_filtered.mgf351 -1 MONA.mgf 100194.0 8 0 35.9774 395.054 0 CCMSLIB00004694220 361 spectra_filtered.mgf *..* :1234 19697 -1 0 359.077 -1 0.962115 0 0 192.79 17120 rosmarinic acid [M-H]- MONA temp/spectra_filtered.mgf361 -1 MONA.mgf 3.31457 8 0 0.00119019 359.076 0 CCMSLIB00004692297 306 spectra_filtered.mgf *..* :14360 26359 -1 0 417.083 -1 0.961388 0 0 2277.0 34550 Massbank:PR306908 Kaempferol-3-O-arabinoside M-H MASSBANK temp/spectra_filtered.mgf306 -1 MASSBANK.mgf 71954.5 7 0 30.011 447.094 0 CCMSLIB00005739911 301 spectra_filtered.mgf *..* :344 496 -1 0 447.09 -1 0.960976 0 0 2550.0 19240 Kaempferol-3-O-glucoside - 50eV M-H SUMNER temp/spectra_filtered.mgf301 -1 SUMNER.mgf 6.68931 8 0 0.00299072 447.093 0 CCMSLIB00004683731 502 spectra_filtered.mgf *..* :15927 27926 -1 0 431.098 -1 0.960476 0 0 3760.0 25890 Massbank:PR306139 Kaempferol-3-O-rhamnoside M-H MASSBANK temp/spectra_filtered.mgf502 -1 MASSBANK.mgf 292434.0 11 0 126.068 557.166 0 CCMSLIB00005741478 288 spectra_filtered.mgf *..* :5219 3650 -1 0 447.103 -1 0.959943 0 0 249471.0 12080 Astragalin M-H GNPS-LIBRARY temp/spectra_filtered.mgf288 -1 GNPS-LIBRARY.mgf 22.5928 10 0 0.0101013 447.093 0 CCMSLIB00004679291 313 spectra_filtered.mgf *..* :18989 30988 -1 0 447.093 -1 0.955363 0 0 2499.0 30220 Massbank:PR305671 Quercetin-3-O-rhamnoside M-H MASSBANK temp/spectra_filtered.mgf313 -1 MASSBANK.mgf 228134.0 12 0 101.997 549.09 0 CCMSLIB00005744540 147 spectra_filtered.mgf *..* :20781 32780 -1 0 179.035 -1 0.953099 0 0 1211.0 68770 Massbank:PR307093 trans-Caffeic acid M-H MASSBANK temp/spectra_filtered.mgf147 -1 MASSBANK.mgf 11265.9 5 0 2.017 177.018 0 CCMSLIB00005746332 487 spectra_filtered.mgf *..* :15102 33565 -1 0 431.098 -1 0.952936 0 0 382.518 9420 afzelin [M-H]- MONA temp/spectra_filtered.mgf487 -1 MONA.mgf 259923.0 8 0 112.052 543.15 0 CCMSLIB00004706165 97 spectra_filtered.mgf *..* :5120 313 -1 0 191.019 -1 0.949864 0 0 58777200.0 5040 CITRATE M-H GNPS-EMBL-MCF temp/spectra_filtered.mgf97 -1 GNPS-EMBL-MCF.mgf 6.3106 5 0 0.00120544 191.02 0 CCMSLIB00000578096 373 spectra_filtered.mgf *..* :20823 21269 -1 0 359.077 -1 0.949677 0 0 107839000.0 53550 rosmarinic acid CollisionEnergy:205060 M-H BERKELEY-LAB temp/spectra_filtered.mgf373 -1 BERKELEY-LAB.mgf 100189.0 7 0 35.9757 395.053 0 CCMSLIB00010123259 356 spectra_filtered.mgf *..* :21366 21366 -1 0 359.077 -1 0.949449 0 0 361.743 54380 rosmarinic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf356 -1 MSNLIB-NEGATIVE.mgf 2.20971 6 0 0.000793457 359.078 0 CCMSLIB00012323714 385 spectra_filtered.mgf *..* :15261 33724 -1 0 593.151 -1 0.943278 0 0 289.443 33250 kaempferol-3-O-rutinoside [M-H]- MONA temp/spectra_filtered.mgf385 -1 MONA.mgf 101251.0 7 0 60.0572 533.094 0 CCMSLIB00004706324 311 spectra_filtered.mgf *..* :86 86 -1 0 463.088 -1 0.942903 0 0 271.0 14250 Isoquercitroside 40eV M-H PHENOLICSDB temp/spectra_filtered.mgf311 -1 PHENOLICSDB.mgf 90720.5 12 0 42.0116 505.1 0 CCMSLIB00012079507 151 spectra_filtered.mgf *..* :12745 24744 -1 0 179.035 -1 0.942061 0 0 6888.0 930 Massbank:RP016713 Caffeic acid|(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid M-H MASSBANK temp/spectra_filtered.mgf151 -1 MASSBANK.mgf 10.0569 5 0 0.00180054 179.033 0 CCMSLIB00005738296 366 spectra_filtered.mgf *..* :182 686 -1 0 359.077 -1 0.941599 0 0 31717400.0 30600 Rosmarinic acid M-H LEAFBOT temp/spectra_filtered.mgf366 -1 LEAFBOT.mgf 1002810.0 8 0 360.085 719.162 0 CCMSLIB00012725655 349 spectra_filtered.mgf *..* :13735 25734 -1 0 359.077 -1 0.941047 0 0 1896.0 108200 Massbank:PR305746 Rosmarinic acid M-H MASSBANK temp/spectra_filtered.mgf349 -1 MASSBANK.mgf 997206.0 7 0 358.074 717.151 0 CCMSLIB00005739286 304 spectra_filtered.mgf *..* :2997 13506 -1 0 463.089 -1 0.940563 0 0 571484.0 19070 isoquercetin M-H GNPS-LIBRARY temp/spectra_filtered.mgf304 -1 GNPS-LIBRARY.mgf 185708.0 9 0 85.9994 549.088 0 CCMSLIB00011430275 407 spectra_filtered.mgf *..* :17450 17450 -1 0 537.104 -1 0.939217 0 0 293.241 10260 Lithospermic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf407 -1 MSNLIB-NEGATIVE.mgf 81906.5 11 0 43.9923 493.112 0 CCMSLIB00012316145 411 spectra_filtered.mgf *..* :16009 28008 -1 0 447.093 -1 0.937876 0 0 3265.0 12740 Massbank:PR305461 Kaempferol-3-O-glucoside M-H MASSBANK temp/spectra_filtered.mgf411 -1 MASSBANK.mgf 93965.7 9 0 42.0114 489.104 0 CCMSLIB00005741560 416 spectra_filtered.mgf *..* :61602 61602 -1 0 447.093 -1 0.937731 0 0 226.803 11030 Trifolin [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf416 -1 MSNLIB-NEGATIVE.mgf 93964.1 7 0 42.0107 489.104 0 CCMSLIB00012403769 517 spectra_filtered.mgf *..* :52488 64487 -1 0 431.098 -1 0.93458 0 0 18969.0 9200 Massbank:FIO00766 Afzelin M-H MASSBANK temp/spectra_filtered.mgf517 -1 MASSBANK.mgf 324943.0 7 0 140.082 571.18 0 CCMSLIB00005778039 334 spectra_filtered.mgf *..* :11484 29947 -1 0 239.035 -1 0.93078 0 0 179.422 6140 ALIZARIN [M-H]- MONA temp/spectra_filtered.mgf334 -1 MONA.mgf 326360.0 6 0 78.0115 161.023 0 CCMSLIB00004702547 190 spectra_filtered.mgf *..* :53110 130061 -1 0 214.051 -1 0.930538 0 0 210.444 1120 3-phenoxypyridine-4-carboxylic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf190 -1 MSNLIB-NEGATIVE.mgf 238318.0 5 0 51.0123 163.039 0 CCMSLIB00012836315 422 spectra_filtered.mgf *..* :15927 27926 -1 0 431.098 -1 0.928285 0 0 3760.0 6220 Massbank:PR306139 Kaempferol-3-O-rhamnoside M-H MASSBANK temp/spectra_filtered.mgf422 -1 MASSBANK.mgf 134556.0 8 0 58.0066 489.105 0 CCMSLIB00005741478 258 spectra_filtered.mgf *..* :182 686 -1 0 359.077 -1 0.924286 0 0 31717400.0 16990 Rosmarinic acid M-H LEAFBOT temp/spectra_filtered.mgf258 -1 LEAFBOT.mgf 89188.7 7 0 32.0256 391.103 0 CCMSLIB00012725655 463 spectra_filtered.mgf *..* :15282 33745 -1 0 609.146 -1 0.920941 0 0 240.874 9230 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one [M-H]- MONA temp/spectra_filtered.mgf463 -1 MONA.mgf 131349.0 7 0 80.0105 529.135 0 CCMSLIB00004706345 255 spectra_filtered.mgf *..* :19466 31465 -1 0 359.077 -1 0.920684 0 0 2293.0 13240 Massbank:PR305759 Rosmarinic acid M-H MASSBANK temp/spectra_filtered.mgf255 -1 MASSBANK.mgf 89188.9 7 0 32.0257 391.103 0 CCMSLIB00005745017 446 spectra_filtered.mgf *..* :30136 30136 -1 0 341.089 -1 0.919014 0 0 127817.0 34600 Suspect related to Isochlorogenic acid b (predicted molecular formula SIRIUS: unknown / BUDDY: C24H24O12) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C) [M-C9H6O3-H]- [M-C9H6O3-H]- GNPS-SUSPECTLIST temp/spectra_filtered.mgf446 -1 GNPS-SUSPECTLIST.mgf 199302.0 5 0 67.9796 409.069 0 CCMSLIB00012109883 352 spectra_filtered.mgf *..* :41412 41412 -1 0 489.104 -1 0.918537 0 0 57141.0 5270 Suspect related to Massbank:PR309279 Flavone base + 4O, O-MalonylHex (predicted molecular formula SIRIUS: C23H22O12 / BUDDY: C25H22N4O3S2) with delta m/z -43.99 (putative explanation: Asp->Ala substitution|Decarboxylation; atomic difference: -1C,-2O|-1C,-2O) [M-H]- [M-H]- GNPS-SUSPECTLIST temp/spectra_filtered.mgf352 -1 GNPS-SUSPECTLIST.mgf 32705.7 8 0 15.9965 505.1 0 CCMSLIB00012121159 20 spectra_filtered.mgf *..* :83836 83836 -1 0 251.077 -1 0.918261 0 0 7993470.0 4660 Suspect related to Volemitol (predicted molecular formula SIRIUS: C9H16O8 / BUDDY: C9H16O8) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M-H]- [M-H]- GNPS-SUSPECTLIST temp/spectra_filtered.mgf20 -1 GNPS-SUSPECTLIST.mgf 541816.0 5 0 136.038 387.115 0 CCMSLIB00012163583 434 spectra_filtered.mgf *..* :51995 51995 -1 0 671.141 -1 0.917537 0 0 79427.0 20760 Suspect related to NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (predicted molecular formula SIRIUS: C35H28O14 / BUDDY: C29H32N6O7S3) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M-H]- [M-H]- GNPS-SUSPECTLIST temp/spectra_filtered.mgf434 -1 GNPS-SUSPECTLIST.mgf 68542.7 18 0 46.0018 717.143 0 CCMSLIB00012131742 325 spectra_filtered.mgf *..* :65264 65264 -1 0 719.162 -1 0.91596 0 0 169.875 39540 Sagerinic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf325 -1 MSNLIB-NEGATIVE.mgf 1.78227 12 0 0.00128174 719.161 0 CCMSLIB00012411033 340 spectra_filtered.mgf *..* :182 686 -1 0 359.077 -1 0.914859 0 0 31717400.0 27370 Rosmarinic acid M-H LEAFBOT temp/spectra_filtered.mgf340 -1 LEAFBOT.mgf 1002810.0 6 0 360.086 719.163 0 CCMSLIB00012725655 563 spectra_filtered.mgf *..* :67530 67530 -1 0 530.304 -1 0.90468 0 0 1085950.0 20800 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C25H46N3O7P / BUDDY: C30H46NO5P) with delta m/z 78.017 (putative explanation: unspecified; atomic difference: 1C,4H,1N,3O) [M-H]- [M-H]- GNPS-SUSPECTLIST temp/spectra_filtered.mgf563 -1 GNPS-SUSPECTLIST.mgf 6.79058 8 0 0.00360107 530.3 0 CCMSLIB00012147277 90 spectra_filtered.mgf *..* :21560 33559 -1 0 292.139 -1 0.903329 0 0 997.0 34320 Massbank:PR309145 N-Fructosyl isoleucine M-H MASSBANK temp/spectra_filtered.mgf90 -1 MASSBANK.mgf 7017.27 5 0 2.05002 290.089 0 CCMSLIB00005747111 549 spectra_filtered.mgf *..* :34 140 -1 0 564.329 -1 0.902187 0 0 1354.0 6540 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV M-H SUMNER temp/spectra_filtered.mgf549 -1 SUMNER.mgf 2.16311 4 0 0.0012207 564.33 0 CCMSLIB00004683375 484 spectra_filtered.mgf *..* :7512 25975 -1 0 455.12 -1 0.901042 0 0 142.527 17210 apiosylskimmin [M-H]- MONA temp/spectra_filtered.mgf484 -1 MONA.mgf 233064.0 5 0 106.072 349.048 0 CCMSLIB00004698575 564 spectra_filtered.mgf *..* :34 140 -1 0 564.329 -1 0.900579 0 0 1354.0 13730 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV M-H SUMNER temp/spectra_filtered.mgf564 -1 SUMNER.mgf 42529.0 4 0 24.0004 540.329 0 CCMSLIB00004683375 397 spectra_filtered.mgf *..* :167 319 -1 0 593.1 -1 0.896205 0 0 2270.0 12240 Tiliroside - 50eV M-H SUMNER temp/spectra_filtered.mgf397 -1 SUMNER.mgf 101180.0 6 0 60.0097 533.09 0 CCMSLIB00004683554 292 spectra_filtered.mgf *..* :76567 76567 -1 0 299.077 -1 0.895488 0 0 140.35 14360 4-Hydroxybenzoic acid glucoside [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf292 -1 MSNLIB-NEGATIVE.mgf 274316.0 4 0 82.0417 381.119 0 CCMSLIB00012433513 396 spectra_filtered.mgf *..* :14024 26023 -1 0 533.093 -1 0.895248 0 0 7578.0 12120 Massbank:PR309279 Flavone base + 4O, O-MalonylHex M-H MASSBANK temp/spectra_filtered.mgf396 -1 MASSBANK.mgf 7.89998 7 0 0.00421143 533.089 0 CCMSLIB00005739575 294 spectra_filtered.mgf *..* :719 871 -1 0 193.0 -1 0.893952 0 0 1870.0 2110 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) - 50eV M-H SUMNER temp/spectra_filtered.mgf294 -1 SUMNER.mgf 255.446 4 0 0.0493011 193.049 0 CCMSLIB00004684106 303 spectra_filtered.mgf *..* :6807 6805 -1 0 463.088 -1 0.89334 0 0 3037.0 20140 ReSpect:PT204650 Quercetin-3-O-beta-D-galactoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galact [M+H] RESPECT temp/spectra_filtered.mgf303 -1 RESPECT.mgf 90718.4 8 0 42.0106 505.099 0 CCMSLIB00000222158 449 spectra_filtered.mgf *..* :65243 65243 -1 0 315.051 -1 0.892762 0 0 103.829 8160 3-O-Methylquercetin [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf449 -1 MSNLIB-NEGATIVE.mgf 0.581193 12 0 0.000183105 315.051 0 CCMSLIB00012410992 277 spectra_filtered.mgf *..* :73177 73177 -1 0 341.088 -1 0.886928 0 0 115.619 32850 Caffeic acid 3-glucoside [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf277 -1 MSNLIB-NEGATIVE.mgf 58646.5 4 0 20.0036 361.092 0 CCMSLIB00012426776 400 spectra_filtered.mgf *..* :61991 61991 -1 0 537.104 -1 0.885194 0 0 290.752 7720 MEGxp0_000480 [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf400 -1 MSNLIB-NEGATIVE.mgf 81905.9 11 0 43.992 493.112 0 CCMSLIB00012404535 84 spectra_filtered.mgf *..* :1759 20222 -1 0 523.146 -1 0.884691 0 0 130.306 7160 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate [M-H]- MONA temp/spectra_filtered.mgf84 -1 MONA.mgf 359534.0 5 0 188.089 335.057 0 CCMSLIB00004692822 568 spectra_filtered.mgf *..* :1723 4009 -1 0 478.294 -1 0.881213 0 0 415485.0 13250 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf568 -1 GNPS-NIST14-MATCHES.mgf 54396.0 5 0 26.0173 452.277 0 CCMSLIB00003138496 38 spectra_filtered.mgf *..* :72818 72818 -1 0 435.123 -1 0.879618 0 0 94326.0 23560 Suspect related to Spectral Match to Delphinidin 3-O-glucoside cation from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: C24H22N2O2S2) with delta m/z -29.975 (putative explanation: Glu->Val substitution|Reduction of nitro to amide; atomic difference: 2H,-2O|2O,-2H) [M]+ [M]+ GNPS-SUSPECTLIST temp/spectra_filtered.mgf38 -1 GNPS-SUSPECTLIST.mgf 360813.0 5 0 156.998 278.125 0 CCMSLIB00012152565 575 spectra_filtered.mgf *..* :34 140 -1 0 564.329 -1 0.878565 0 0 1354.0 7800 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV M-H SUMNER temp/spectra_filtered.mgf575 -1 SUMNER.mgf 3571.18 4 0 2.01532 566.344 0 CCMSLIB00004683375 17 spectra_filtered.mgf *..* :34475 34475 -1 0 1091.56 -1 0.878062 0 0 311.619 2390 Gypenoside XLIX [M+FA]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf17 -1 MSNLIB-NEGATIVE.mgf 687500.0 4 0 750.448 341.112 0 CCMSLIB00012349709 482 spectra_filtered.mgf *..* :23812 42275 -1 0 755.204 -1 0.876098 0 0 153.297 22310 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one [M-H]- MONA temp/spectra_filtered.mgf482 -1 MONA.mgf 90009.4 7 0 67.9755 687.229 0 CCMSLIB00004714875 494 spectra_filtered.mgf *..* :21909 33908 -1 0 447.093 -1 0.875551 0 0 2170.0 15540 Massbank:PR305519 Kaempferol-3-O-glucoside M-H MASSBANK temp/spectra_filtered.mgf494 -1 MASSBANK.mgf 331113.0 8 0 148.038 299.055 0 CCMSLIB00005747460 2 spectra_filtered.mgf *..* :6111 772 -1 0 719.4 -1 0.874488 0 0 19357100.0 2460 Bafilomycin Cl M-H TUEBINGEN-NATURAL-PRODUCT-COLLECTION temp/spectra_filtered.mgf2 -1 TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 684508.0 4 0 492.435 226.965 0 CCMSLIB00011906742 538 spectra_filtered.mgf *..* :24294 42757 -1 0 755.204 -1 0.873926 0 0 207.53 12800 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one [M-H]- MONA temp/spectra_filtered.mgf538 -1 MONA.mgf 585448.0 12 0 442.132 313.072 0 CCMSLIB00004715357 261 spectra_filtered.mgf *..* :20903 32902 -1 0 609.146 -1 0.873712 0 0 1784.0 17600 Massbank:PR307129 Kaempferol 3-O-sophoroside M-H MASSBANK temp/spectra_filtered.mgf261 -1 MASSBANK.mgf 26261.4 9 0 15.997 593.149 0 CCMSLIB00005746454 438 spectra_filtered.mgf *..* :15282 33745 -1 0 609.146 -1 0.873008 0 0 240.874 5680 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one [M-H]- MONA temp/spectra_filtered.mgf438 -1 MONA.mgf 154361.0 7 0 94.0283 515.118 0 CCMSLIB00004706345 237 spectra_filtered.mgf *..* :1760 20223 -1 0 523.146 -1 0.872344 0 0 177.097 6090 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate [M-H]- MONA temp/spectra_filtered.mgf237 -1 MONA.mgf 198890.0 4 0 104.049 419.097 0 CCMSLIB00004692823 508 spectra_filtered.mgf *..* :52488 64487 -1 0 431.098 -1 0.869543 0 0 18969.0 13790 Massbank:FIO00766 Afzelin M-H MASSBANK temp/spectra_filtered.mgf508 -1 MASSBANK.mgf 371266.0 7 0 160.052 591.15 0 CCMSLIB00005778039 63 spectra_filtered.mgf *..* :21560 33559 -1 0 292.139 -1 0.869302 0 0 997.0 21060 Massbank:PR309145 N-Fructosyl isoleucine M-H MASSBANK temp/spectra_filtered.mgf63 -1 MASSBANK.mgf 7019.99 4 0 2.05081 290.088 0 CCMSLIB00005747111 290 spectra_filtered.mgf *..* :20224 32223 -1 0 593.13 -1 0.867955 0 0 2732.0 22880 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl M-H MASSBANK temp/spectra_filtered.mgf290 -1 MASSBANK.mgf 249552.0 10 0 148.017 445.113 0 CCMSLIB00005745775 286 spectra_filtered.mgf *..* :14376 26375 -1 0 593.13 -1 0.866655 0 0 1525.0 10120 Massbank:PR306574 Kaempferol-3-O-glucoside-6''-p-coumaroyl M-H MASSBANK temp/spectra_filtered.mgf286 -1 MASSBANK.mgf 33.7523 10 0 0.0200195 593.15 0 CCMSLIB00005739927 554 spectra_filtered.mgf *..* :7879 7879 -1 0 718.539 -1 0.866333 0 0 32428.2 15950 PE(16:0/18:0); [M-H]- C39H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf554 -1 PNNL-LIPIDS-NEGATIVE.mgf 248017.0 5 0 178.21 540.329 0 CCMSLIB00010072705 419 spectra_filtered.mgf *..* :4321 55445 -1 0 359.077 -1 0.864764 0 0 533.3 13010 ROSMARINIC ACID M-H MONA temp/spectra_filtered.mgf419 -1 MONA.mgf 44543.9 7 0 15.9947 343.082 0 CCMSLIB00006684474 445 spectra_filtered.mgf *..* :19998 31997 -1 0 179.035 -1 0.862505 0 0 1303.0 8830 Massbank:PR307103 trans-Caffeic acid M-H MASSBANK temp/spectra_filtered.mgf445 -1 MASSBANK.mgf 1083910.0 4 0 194.057 373.092 0 CCMSLIB00005745549 471 spectra_filtered.mgf *..* :15101 33564 -1 0 431.098 -1 0.861877 0 0 239.667 11870 afzelin [M-H]- MONA temp/spectra_filtered.mgf471 -1 MONA.mgf 408373.0 8 0 176.049 607.147 0 CCMSLIB00004706164 429 spectra_filtered.mgf *..* :267 310 -1 0 717.146 -1 0.859035 0 0 125785.0 63950 NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid M-H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE temp/spectra_filtered.mgf429 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf 2811.81 14 0 2.01648 715.13 0 CCMSLIB00000845756 285 spectra_filtered.mgf *..* :20224 32223 -1 0 593.13 -1 0.858114 0 0 2732.0 76820 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl M-H MASSBANK temp/spectra_filtered.mgf285 -1 MASSBANK.mgf 249552.0 10 0 148.017 445.113 0 CCMSLIB00005745775 391 spectra_filtered.mgf *..* :1334 19797 -1 0 537.104 -1 0.85567 0 0 323.728 7930 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid [M-H]- MONA temp/spectra_filtered.mgf391 -1 MONA.mgf 81901.7 11 0 43.9897 493.114 0 CCMSLIB00004692397 253 spectra_filtered.mgf *..* :254 5945 -1 0 455.247 -1 0.854925 0 0 52376.0 27650 SLCA - Sulfolithocholic acid M-H GNPS-LIBRARY temp/spectra_filtered.mgf253 -1 GNPS-LIBRARY.mgf 232424.0 4 0 105.81 561.057 0 CCMSLIB00005720905 178 spectra_filtered.mgf *..* :52503 64502 -1 0 463.088 -1 0.854841 0 0 46514.0 11190 Massbank:FIO00203 Myricitrin M-H MASSBANK temp/spectra_filtered.mgf178 -1 MASSBANK.mgf 34535.5 7 0 15.993 479.081 0 CCMSLIB00005778054 157 spectra_filtered.mgf *..* :16457 16457 -1 0 255.066 -1 0.854372 0 0 180.94 4360 Monobenzyl phthalate [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf157 -1 MSNLIB-NEGATIVE.mgf 46977.7 6 0 11.9824 267.048 0 CCMSLIB00012314308 483 spectra_filtered.mgf *..* :20163 32162 -1 0 179.034 -1 0.852558 0 0 441.0 26030 Massbank:PR303049 7,8-Dihydroxycoumarin M+H MASSBANK temp/spectra_filtered.mgf483 -1 MASSBANK.mgf 748668.0 5 0 134.037 313.071 0 CCMSLIB00005745714 415 spectra_filtered.mgf *..* :63644 63644 -1 0 593.151 -1 0.852511 0 0 249.742 7490 NCGC00384730-01 [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf415 -1 MSNLIB-NEGATIVE.mgf 77700.1 5 0 46.0879 547.063 0 CCMSLIB00012407815 181 spectra_filtered.mgf *..* :6305 24768 -1 0 337.093 -1 0.851793 0 0 224.408 5460 (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid [M-H]- MONA temp/spectra_filtered.mgf181 -1 MONA.mgf 166210.0 4 0 56.0282 281.065 0 CCMSLIB00004697368 473 spectra_filtered.mgf *..* :73177 73177 -1 0 341.088 -1 0.849915 0 0 115.619 26170 Caffeic acid 3-glucoside [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf473 -1 MSNLIB-NEGATIVE.mgf 281556.0 4 0 96.0354 437.123 0 CCMSLIB00012426776 225 spectra_filtered.mgf *..* :15423 27422 -1 0 595.1 -1 0.848628 0 0 16257.4 9100 Massbank:PR040167 quercetin-3-O-arabinoglucoside|Peltatoside|Quer_3_Ara|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychro M+H MASSBANK temp/spectra_filtered.mgf225 -1 MASSBANK.mgf 23599.1 8 0 14.0438 609.144 0 CCMSLIB00005740974 326 spectra_filtered.mgf *..* :689 623 -1 0 741.144 -1 0.847442 0 0 16172800.0 10610 ROSMARINIC_ACID 2M-2H+Na LEAFBOT temp/spectra_filtered.mgf326 -1 LEAFBOT.mgf 1.5647 7 0 0.00115967 741.143 0 CCMSLIB00011431680 455 spectra_filtered.mgf *..* :1234 19697 -1 0 359.077 -1 0.846478 0 0 192.79 26280 rosmarinic acid [M-H]- MONA temp/spectra_filtered.mgf455 -1 MONA.mgf 679784.0 9 0 244.095 603.172 0 CCMSLIB00004692297 244 spectra_filtered.mgf *..* :254 5945 -1 0 455.247 -1 0.842952 0 0 52376.0 26620 SLCA - Sulfolithocholic acid M-H GNPS-LIBRARY temp/spectra_filtered.mgf244 -1 GNPS-LIBRARY.mgf 232424.0 4 0 105.81 561.057 0 CCMSLIB00005720905 272 spectra_filtered.mgf *..* :103343 103343 -1 0 293.04 -1 0.839438 0 0 1167.0 2520 Aloe emodin [M+Na]+ BMDMS-NP temp/spectra_filtered.mgf272 -1 BMDMS-NP.mgf 361534.0 4 0 105.944 187.096 0 CCMSLIB00006457643 172 spectra_filtered.mgf *..* :62094 62094 -1 0 309.062 -1 0.835701 0 0 166.047 9170 feruloyl malate [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf172 -1 MSNLIB-NEGATIVE.mgf 103619.0 6 0 32.0246 341.087 0 CCMSLIB00012404737 417 spectra_filtered.mgf *..* :15261 33724 -1 0 593.151 -1 0.833245 0 0 289.443 7000 kaempferol-3-O-rutinoside [M-H]- MONA temp/spectra_filtered.mgf417 -1 MONA.mgf 33761.2 8 0 20.0255 573.125 0 CCMSLIB00004706324 515 spectra_filtered.mgf *..* :385 1823 -1 0 305.065 -1 0.832693 0 0 331482.0 11920 NCGC00385773-01!1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/spectra_filtered.mgf515 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 78673.1 6 0 24.0004 329.065 0 CCMSLIB00000848110 412 spectra_filtered.mgf *..* :18241 30240 -1 0 447.093 -1 0.831014 0 0 1659.0 5910 Massbank:PR305448 Kaempferol-3-O-glucoside M-H MASSBANK temp/spectra_filtered.mgf412 -1 MASSBANK.mgf 281891.0 6 0 126.032 573.125 0 CCMSLIB00005743792 150 spectra_filtered.mgf *..* :15100 27099 -1 0 179.035 -1 0.826359 0 0 1109.0 10070 Massbank:PR307117 trans-Caffeic acid M-H MASSBANK temp/spectra_filtered.mgf150 -1 MASSBANK.mgf 1106210.0 4 0 198.05 377.085 0 CCMSLIB00005740651 129 spectra_filtered.mgf *..* :27163 27163 -1 0 256.059 -1 0.825947 0 0 75.544 10780 N-Acetyl-beta-D-galactosamine [M+Cl]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf129 -1 MSNLIB-NEGATIVE.mgf 844122.0 4 0 216.145 472.204 0 CCMSLIB00012335156 435 spectra_filtered.mgf *..* :61355 61355 -1 0 799.23 -1 0.823487 0 0 204.374 8140 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf435 -1 MSNLIB-NEGATIVE.mgf 347962.0 4 0 278.101 521.129 0 CCMSLIB00012403278 443 spectra_filtered.mgf *..* :18319 36782 -1 0 319.081 -1 0.821883 0 0 121.243 3660 methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate [M+H]+ MONA temp/spectra_filtered.mgf443 -1 MONA.mgf 187811.0 4 0 59.9269 259.154 0 CCMSLIB00004709382 472 spectra_filtered.mgf *..* :23843 35842 -1 0 359.077 -1 0.817635 0 0 2378.0 16710 Massbank:PR305712 Rosmarinic acid M-H MASSBANK temp/spectra_filtered.mgf472 -1 MASSBANK.mgf 128121.0 6 0 46.0053 313.072 0 CCMSLIB00005749394 66 spectra_filtered.mgf *..* :34475 34475 -1 0 1091.56 -1 0.81646 0 0 311.619 2250 Gypenoside XLIX [M+FA]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf66 -1 MSNLIB-NEGATIVE.mgf 654543.0 4 0 714.473 377.087 0 CCMSLIB00012349709 418 spectra_filtered.mgf *..* :4321 55445 -1 0 359.077 -1 0.815347 0 0 533.3 5500 ROSMARINIC ACID M-H MONA temp/spectra_filtered.mgf418 -1 MONA.mgf 44543.9 6 0 15.9947 343.082 0 CCMSLIB00006684474 58 spectra_filtered.mgf *..* :83835 83835 -1 0 209.067 -1 0.808822 0 0 3883930.0 2140 Suspect related to Volemitol (predicted molecular formula SIRIUS: C7H14O7 / BUDDY: C7H14O7) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H]- [M-H]- GNPS-SUSPECTLIST temp/spectra_filtered.mgf58 -1 GNPS-SUSPECTLIST.mgf 67042.1 6 0 14.0163 195.051 0 CCMSLIB00012163582 298 spectra_filtered.mgf *..* :20224 32223 -1 0 593.13 -1 0.808764 0 0 2732.0 47430 Massbank:PR306568 Kaempferol-3-O-glucoside-6''-p-coumaroyl M-H MASSBANK temp/spectra_filtered.mgf298 -1 MASSBANK.mgf 249551.0 10 0 148.016 445.114 0 CCMSLIB00005745775 161 spectra_filtered.mgf *..* :1234 19697 -1 0 359.077 -1 0.807212 0 0 192.79 6260 rosmarinic acid [M-H]- MONA temp/spectra_filtered.mgf161 -1 MONA.mgf 50152.7 8 0 18.0087 377.086 0 CCMSLIB00004692297 241 spectra_filtered.mgf *..* :20879 39342 -1 0 521.13 -1 0.803723 0 0 198.383 13900 salviaflaside [M-H]- MONA temp/spectra_filtered.mgf241 -1 MONA.mgf 34516.6 7 0 17.9876 539.118 0 CCMSLIB00004711942 527 spectra_filtered.mgf *..* :54168 131119 -1 0 221.082 -1 0.802223 0 0 278.464 7030 8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf527 -1 MSNLIB-NEGATIVE.mgf 326093.0 5 0 72.0932 293.175 0 CCMSLIB00012838606 542 spectra_filtered.mgf *..* :67516 67516 -1 0 476.284 -1 0.801584 0 0 1148190.0 8980 Suspect related to Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C20H35N11O3 / BUDDY: C27H43NO4S) with delta m/z 24.007 (putative explanation: unspecified; atomic difference: unspecified) [M-H]- [M-H]- GNPS-SUSPECTLIST temp/spectra_filtered.mgf542 -1 GNPS-SUSPECTLIST.mgf 340228.0 6 0 162.045 638.329 0 CCMSLIB00012147263 149 spectra_filtered.mgf *..* :15404 27403 -1 0 325.092 -1 0.801439 0 0 1594.0 22770 Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) M-H MASSBANK temp/spectra_filtered.mgf149 -1 MASSBANK.mgf 49312.5 4 0 16.0311 309.061 0 CCMSLIB00005740955 436 spectra_filtered.mgf *..* :62083 62083 -1 0 715.13 -1 0.800427 0 0 252.224 30990 (R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf436 -1 MSNLIB-NEGATIVE.mgf 313276.0 7 0 224.033 491.097 0 CCMSLIB00012404715 nf_output/BERKELEY-LAB.mgf.tsv0000644000000000000000000000000114720040327014671 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv0000644000000000000000000000000114720040327016574 0ustar rootroot nf_output/MSNLIB-POSITIVE.mgf.tsv0000644000000000000000000000000114720040340015312 0ustar rootroot nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000000000000000000114720040327014760 0ustar rootroot nf_output/LDB_POSITIVE.mgf.tsv0000644000000000000000000000000114720040327015016 0ustar rootroot nf_output/XANTHONES-DB.mgf.tsv0000644000000000000000000000000114720040325014723 0ustar rootroot nf_output/MCE-DRUG.mgf.tsv0000644000000000000000000000000114720040327014236 0ustar rootroot nf_output/UM-NPDC.mgf.tsv0000644000000000000000000000000114720040326014135 0ustar rootroot nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv0000644000000000000000000000000114720040330021513 0ustar rootroot nf_output/PSU-MSMLS.mgf.tsv0000644000000000000000000000000114720040326014432 0ustar rootroot nf_output/BMDMS-NP.mgf.tsv0000644000000000000000000000000114720040333014245 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000000000000000000114720040325016401 0ustar rootroot nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv0000644000000000000000000000000114720040327017105 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv0000644000000000000000000000000114720040325017066 0ustar rootroot nf_output/temp_pairs/0000755000000000000000000000000014720040336013741 5ustar rootrootnf_output/temp_pairs/0.params_aligns.tsv0000644000000000000000000004130514720040337017461 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 12 565 -275.395 0.000 0.8428 0.5305 1 17 20 -46.002 0.000 0.7007 0.6870 1 17 21 0.004 0.000 0.7595 0.5892 1 17 66 -35.975 0.000 0.7402 0.6227 1 38 45 -342.119 0.000 0.8324 0.5715 1 38 63 -11.963 0.000 0.7512 0.4529 1 38 90 -11.964 0.000 0.7434 0.3938 1 63 90 -0.001 0.000 0.9269 0.7085 1 84 237 -84.040 0.000 0.7204 0.5237 1 111 150 18.016 0.000 0.7833 0.6466 1 111 350 198.055 0.000 0.7678 0.5712 1 111 360 198.055 0.000 0.7955 0.5942 1 111 364 -160.013 0.000 0.7018 0.5020 1 121 157 26.077 0.000 0.7057 0.5378 1 123 216 31.994 0.000 0.7195 0.4091 1 130 132 30.012 0.000 0.7381 0.4835 1 132 146 0.004 0.000 0.7528 0.6016 1 147 150 -200.067 0.000 0.7599 0.4140 1 147 277 -184.074 0.000 0.8522 0.4839 1 147 296 -116.048 0.000 0.8048 0.4812 1 147 360 -20.027 0.000 0.7048 0.4695 1 147 445 -196.074 0.000 0.8293 0.5071 1 147 446 -232.051 0.000 0.8213 0.5326 1 147 473 -260.105 0.000 0.7841 0.3590 1 150 277 15.993 0.000 0.8073 0.5684 1 150 331 18.009 0.000 0.7797 0.7024 1 150 356 18.007 0.000 0.8030 0.7702 1 150 360 180.040 0.000 0.7918 0.5242 1 150 364 -178.028 0.000 0.7269 0.5502 1 150 418 34.003 0.000 0.7054 0.6443 1 150 419 34.003 0.000 0.7050 0.6348 1 150 424 3.992 0.000 0.7397 0.5802 1 150 425 -31.985 0.000 0.7423 0.5886 1 150 445 3.993 0.000 0.7417 0.5303 1 150 446 -31.983 0.000 0.7565 0.4548 1 150 473 -60.038 0.000 0.7121 0.4122 1 161 218 -162.031 0.000 0.7088 0.4831 1 161 224 -160.016 0.000 0.7045 0.3964 1 161 241 -162.032 0.000 0.7648 0.5294 1 161 258 -14.017 0.000 0.7211 0.6021 1 161 325 -342.075 0.000 0.7372 0.5618 1 161 349 -340.065 0.000 0.7051 0.4998 1 161 351 -17.969 0.000 0.7597 0.6601 1 161 361 18.010 0.000 0.7919 0.6811 1 161 366 -342.076 0.000 0.7287 0.6811 1 161 373 -17.967 0.000 0.7809 0.6852 1 171 221 15.995 0.000 0.7136 0.5972 1 172 199 31.933 0.000 0.7021 0.4127 1 212 325 -92.028 0.000 0.7829 0.5114 1 212 340 -92.030 0.000 0.7894 0.4956 1 212 366 -92.030 0.000 0.7715 0.3939 1 214 236 -2.013 0.000 0.7685 0.5230 1 214 245 -0.000 0.000 0.8055 0.5710 1 214 246 -2.014 0.000 0.8069 0.6375 1 214 275 41.976 0.000 0.7359 0.5296 1 214 379 41.975 0.000 0.8200 0.6498 1 217 246 -0.001 0.000 0.7386 0.5881 1 217 379 43.988 0.000 0.7128 0.5341 1 218 224 2.015 0.000 0.8037 0.5483 1 218 241 -0.000 0.000 0.7852 0.5932 1 218 349 -178.034 0.000 0.7015 0.5872 1 218 351 144.063 0.000 0.7246 0.5152 1 218 359 -15.999 0.000 0.7220 0.5549 1 218 364 -15.996 0.000 0.7558 0.6147 1 218 373 144.064 0.000 0.7390 0.5472 1 220 245 -0.000 0.000 0.7720 0.6202 1 224 241 -2.015 0.000 0.8174 0.5456 1 224 262 -2.016 0.000 0.7619 0.4936 1 224 331 178.026 0.000 0.7069 0.4600 1 224 351 142.048 0.000 0.7266 0.4551 1 224 359 -18.014 0.000 0.7545 0.5040 1 224 364 -18.011 0.000 0.7935 0.4866 1 224 373 142.049 0.000 0.7340 0.4772 1 225 256 146.057 0.000 0.7405 0.5376 1 225 261 15.995 0.000 0.7101 0.4393 1 225 286 15.994 0.000 0.7218 0.5263 1 225 303 104.045 0.000 0.7148 0.4889 1 225 304 60.055 0.000 0.7604 0.5132 1 225 309 106.058 0.000 0.7920 0.5350 1 225 311 104.044 0.000 0.7674 0.5409 1 225 313 60.054 0.000 0.7477 0.4649 1 225 352 104.043 0.000 0.7373 0.4171 1 229 259 74.036 0.000 0.7091 0.4749 1 236 245 2.012 0.000 0.7420 0.4394 1 236 246 -0.001 0.000 0.7947 0.6384 1 236 379 43.988 0.000 0.8036 0.6497 1 237 292 37.979 0.000 0.7422 0.4725 1 241 262 -0.000 0.000 0.7309 0.5547 1 241 325 -180.043 0.000 0.7331 0.6320 1 241 349 -178.033 0.000 0.7209 0.5673 1 241 351 144.063 0.000 0.7633 0.5322 1 241 359 -15.998 0.000 0.7190 0.5167 1 241 361 180.042 0.000 0.7377 0.5322 1 241 364 -15.996 0.000 0.7756 0.5683 1 241 366 -180.045 0.000 0.7001 0.5322 1 241 373 144.065 0.000 0.7627 0.5322 1 244 253 0.000 0.000 0.8139 0.4589 1 245 246 -2.014 0.000 0.8036 0.5439 1 245 275 41.976 0.000 0.7195 0.4555 1 245 379 41.975 0.000 0.7710 0.5004 1 246 275 43.990 0.000 0.7952 0.6644 1 246 359 15.992 0.000 0.7022 0.5941 1 246 379 43.989 0.000 0.7728 0.6608 1 254 259 0.000 0.000 0.8437 0.6647 1 254 443 -28.031 0.000 0.7691 0.6446 1 255 331 32.026 0.000 0.9141 0.7557 1 255 349 -326.048 0.000 0.7385 0.5553 1 255 351 -3.952 0.000 0.7634 0.6579 1 255 356 32.025 0.000 0.9042 0.7557 1 255 373 -3.950 0.000 0.8252 0.6658 1 255 418 48.020 0.000 0.7215 0.6111 1 255 484 42.055 0.000 0.7548 0.5335 1 256 288 15.993 0.000 0.7368 0.4949 1 256 303 -42.012 0.000 0.8254 0.5806 1 256 304 -86.002 0.000 0.8172 0.5594 1 256 306 15.992 0.000 0.7411 0.5130 1 256 309 -39.999 0.000 0.8999 0.7255 1 256 311 -42.013 0.000 0.9028 0.7250 1 256 313 -86.004 0.000 0.8800 0.6939 1 256 352 -42.014 0.000 0.7033 0.4162 1 258 325 -328.058 0.000 0.8494 0.5524 1 258 340 -328.060 0.000 0.8642 0.6202 1 258 349 -326.048 0.000 0.8437 0.5359 1 258 351 -3.952 0.000 0.8547 0.6170 1 258 361 32.027 0.000 0.9025 0.6325 1 258 366 -328.060 0.000 0.8869 0.6672 1 258 373 -3.950 0.000 0.8480 0.6923 1 258 455 -212.069 0.000 0.7590 0.3974 1 261 286 -0.001 0.000 0.7071 0.4129 1 261 385 60.055 0.000 0.7828 0.4944 1 261 397 60.059 0.000 0.7637 0.4481 1 261 412 20.024 0.000 0.7041 0.4323 1 261 415 46.086 0.000 0.7129 0.4129 1 261 416 104.045 0.000 0.7147 0.3814 1 261 422 104.044 0.000 0.7212 0.4129 1 261 463 64.013 0.000 0.7291 0.3814 1 261 471 -13.998 0.000 0.7175 0.4481 1 261 487 49.999 0.000 0.7565 0.4316 1 261 502 35.983 0.000 0.7533 0.4367 1 261 508 1.999 0.000 0.7413 0.4481 1 261 517 21.969 0.000 0.7699 0.4129 1 262 359 -15.998 0.000 0.7194 0.5082 1 262 364 -15.996 0.000 0.7359 0.5290 1 262 379 11.999 0.000 0.7235 0.5980 1 262 425 130.048 0.000 0.7474 0.6481 1 262 446 130.049 0.000 0.7009 0.4302 1 275 379 -0.001 0.000 0.7184 0.5347 1 277 296 68.026 0.000 0.7375 0.4893 1 277 360 164.046 0.000 0.7123 0.4717 1 277 424 -12.001 0.000 0.7458 0.6005 1 277 425 -47.978 0.000 0.7010 0.4764 1 277 445 -12.001 0.000 0.8377 0.5919 1 277 446 -47.977 0.000 0.8739 0.6158 1 277 473 -76.032 0.000 0.8736 0.5442 1 279 282 -0.001 0.000 0.7231 0.6152 1 279 379 58.004 0.000 0.7447 0.5718 1 285 288 -1.980 0.000 0.7905 0.5055 1 285 290 0.000 0.000 0.9176 0.7318 1 285 298 -0.000 0.000 0.9402 0.8081 1 285 301 -1.980 0.000 0.7834 0.4956 1 285 306 -1.981 0.000 0.7871 0.4956 1 285 411 -43.991 0.000 0.7655 0.5256 1 285 416 -43.990 0.000 0.7556 0.4805 1 285 422 -43.991 0.000 0.7441 0.4956 1 285 463 -84.022 0.000 0.7269 0.4805 1 285 487 -98.037 0.000 0.7445 0.4956 1 285 502 -112.053 0.000 0.7600 0.5251 1 285 517 -126.067 0.000 0.7234 0.4631 1 286 385 60.056 0.000 0.7809 0.5291 1 286 397 60.060 0.000 0.7683 0.5123 1 286 412 20.025 0.000 0.7355 0.5377 1 286 417 20.025 0.000 0.7093 0.5123 1 286 422 104.045 0.000 0.7421 0.5123 1 286 471 -13.997 0.000 0.7652 0.5029 1 286 482 -94.078 0.000 0.7428 0.4927 1 286 487 50.000 0.000 0.7478 0.5123 1 286 502 35.984 0.000 0.7451 0.5123 1 286 508 2.000 0.000 0.7282 0.4562 1 286 517 21.970 0.000 0.7730 0.5123 1 288 290 1.980 0.000 0.7848 0.5283 1 288 298 1.979 0.000 0.7047 0.4243 1 288 301 -0.000 0.000 0.9278 0.7984 1 288 306 -0.001 0.000 0.9119 0.7497 1 288 385 -86.001 0.000 0.7547 0.5481 1 288 397 -85.997 0.000 0.7352 0.6317 1 288 411 -42.012 0.000 0.8690 0.6750 1 288 412 -126.032 0.000 0.7444 0.5365 1 288 416 -42.011 0.000 0.8552 0.7133 1 288 417 -126.033 0.000 0.7171 0.5687 1 288 422 -42.012 0.000 0.8543 0.7450 1 288 438 -68.025 0.000 0.7635 0.5550 1 288 463 -82.043 0.000 0.8042 0.6313 1 288 487 -96.057 0.000 0.8581 0.7450 1 288 502 -110.073 0.000 0.8753 0.7331 1 288 508 -144.057 0.000 0.7284 0.4864 1 288 517 -124.088 0.000 0.8429 0.7311 1 290 298 -0.001 0.000 0.9102 0.7408 1 290 301 -1.980 0.000 0.8009 0.5592 1 290 306 -1.981 0.000 0.8221 0.5886 1 290 411 -43.991 0.000 0.7807 0.5833 1 290 416 -43.991 0.000 0.7830 0.5355 1 290 422 -43.992 0.000 0.7308 0.5355 1 290 438 -70.005 0.000 0.7179 0.5701 1 290 463 -84.022 0.000 0.7537 0.5643 1 290 487 -98.037 0.000 0.7550 0.5560 1 290 502 -112.053 0.000 0.7643 0.6070 1 290 517 -126.067 0.000 0.7043 0.4833 1 294 334 32.026 0.000 0.8305 0.6440 1 296 446 -116.003 0.000 0.7170 0.4201 1 298 301 -1.979 0.000 0.7121 0.4484 1 298 306 -1.980 0.000 0.7203 0.4614 1 298 416 -43.990 0.000 0.7041 0.4514 1 301 306 -0.001 0.000 0.9426 0.8205 1 301 385 -86.001 0.000 0.7095 0.5228 1 301 397 -85.997 0.000 0.7022 0.6563 1 301 411 -42.011 0.000 0.8685 0.6797 1 301 416 -42.011 0.000 0.8665 0.7696 1 301 422 -42.012 0.000 0.8370 0.7506 1 301 438 -68.025 0.000 0.7566 0.5591 1 301 463 -82.043 0.000 0.8051 0.6891 1 301 487 -96.057 0.000 0.8347 0.7446 1 301 502 -110.073 0.000 0.8599 0.7172 1 301 517 -124.087 0.000 0.8185 0.7472 1 303 304 -43.990 0.000 0.7692 0.5069 1 303 309 2.013 0.000 0.8252 0.6061 1 303 311 -0.001 0.000 0.8051 0.5245 1 303 313 -43.992 0.000 0.7953 0.5347 1 303 411 15.994 0.000 0.7724 0.5672 1 303 416 15.995 0.000 0.7320 0.4022 1 303 422 15.994 0.000 0.7019 0.4130 1 304 309 46.003 0.000 0.8780 0.6324 1 304 311 43.989 0.000 0.8171 0.5762 1 304 313 -0.002 0.000 0.8732 0.6328 1 304 352 43.988 0.000 0.7530 0.3875 1 304 385 15.995 0.000 0.8198 0.6202 1 304 397 15.998 0.000 0.7677 0.4473 1 306 385 -86.000 0.000 0.7357 0.5551 1 306 397 -85.996 0.000 0.7210 0.6622 1 306 411 -42.010 0.000 0.8833 0.7061 1 306 412 -126.031 0.000 0.7024 0.4892 1 306 416 -42.010 0.000 0.8935 0.7414 1 306 420 -100.017 0.000 0.7050 0.4956 1 306 422 -42.011 0.000 0.8420 0.7414 1 306 438 -68.024 0.000 0.7898 0.5591 1 306 463 -82.042 0.000 0.8406 0.6891 1 306 487 -96.056 0.000 0.8482 0.7414 1 306 502 -110.072 0.000 0.8659 0.7166 1 306 517 -124.086 0.000 0.7954 0.6446 1 309 311 -2.014 0.000 0.8916 0.6967 1 309 313 -46.005 0.000 0.9351 0.7491 1 309 352 -2.015 0.000 0.8192 0.4535 1 311 313 -43.991 0.000 0.8629 0.6653 1 311 352 -0.001 0.000 0.7105 0.4503 1 311 411 15.995 0.000 0.7796 0.6468 1 311 416 15.996 0.000 0.7431 0.4649 1 311 422 15.995 0.000 0.7216 0.4812 1 313 352 43.990 0.000 0.7610 0.4110 1 313 385 15.996 0.000 0.8412 0.6604 1 313 397 16.000 0.000 0.7960 0.5118 1 325 340 -0.002 0.000 0.9217 0.7390 1 325 349 2.010 0.000 0.8728 0.6458 1 325 351 324.106 0.000 0.8791 0.6422 1 325 361 360.085 0.000 0.8856 0.5573 1 325 366 -0.001 0.000 0.9125 0.6839 1 325 373 324.108 0.000 0.8756 0.6691 1 325 455 115.989 0.000 0.8113 0.4875 1 331 349 -358.074 0.000 0.7362 0.5705 1 331 351 -35.978 0.000 0.7868 0.6813 1 331 356 -0.001 0.000 0.9614 0.8502 1 331 373 -35.976 0.000 0.8274 0.6856 1 331 418 15.994 0.000 0.8011 0.6517 1 331 419 15.994 0.000 0.7845 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15.995 0.000 0.7908 0.6856 1 356 419 15.995 0.000 0.7767 0.6499 1 356 483 46.007 0.000 0.7290 0.6855 1 356 484 10.030 0.000 0.7288 0.5781 1 359 364 0.002 0.000 0.7670 0.5031 1 359 379 27.997 0.000 0.7374 0.5804 1 360 424 -176.047 0.000 0.7208 0.4785 1 361 366 -360.086 0.000 0.9143 0.7258 1 361 373 -35.977 0.000 0.8836 0.7256 1 361 421 -14.018 0.000 0.7259 0.6532 1 361 455 -244.096 0.000 0.7938 0.3951 1 364 373 160.061 0.000 0.7231 0.6419 1 366 373 324.109 0.000 0.8936 0.8231 1 366 455 115.990 0.000 0.8181 0.4609 1 373 455 -208.119 0.000 0.8127 0.4728 1 373 484 46.005 0.000 0.7344 0.4949 1 380 383 -30.012 0.000 0.7101 0.5644 1 385 397 0.004 0.000 0.8730 0.6153 1 385 411 43.989 0.000 0.8177 0.6356 1 385 412 -40.031 0.000 0.7680 0.5089 1 385 415 -13.969 0.000 0.7618 0.4899 1 385 416 43.990 0.000 0.8104 0.5390 1 385 417 -40.032 0.000 0.7770 0.5281 1 385 420 -14.017 0.000 0.8009 0.5829 1 385 422 43.989 0.000 0.8604 0.5878 1 385 438 17.976 0.000 0.7276 0.4991 1 385 463 3.958 0.000 0.7980 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484 -35.977 0.000 0.8319 0.7248 1 487 502 -14.016 0.000 0.9074 0.7362 1 487 508 -48.000 0.000 0.7798 0.4864 1 487 517 -28.030 0.000 0.8826 0.7128 1 502 508 -33.984 0.000 0.7975 0.4864 1 502 517 -14.015 0.000 0.8835 0.6678 1 508 517 19.970 0.000 0.7905 0.4562 1 515 538 15.994 0.000 0.7301 0.4909 1 526 539 20.026 0.000 0.7049 0.4633 1 526 549 18.010 0.000 0.7748 0.4253 1 526 564 42.011 0.000 0.7895 0.4572 1 526 575 15.995 0.000 0.7111 0.3886 1 535 537 -46.005 0.000 0.7088 0.5026 1 537 559 21.986 0.000 0.7069 0.5187 1 539 564 21.985 0.000 0.7677 0.5351 1 549 564 24.002 0.000 0.9054 0.6866 1 549 575 -2.014 0.000 0.8836 0.6184 1 554 563 10.029 0.000 0.8351 0.4773 1 563 564 -10.028 0.000 0.7459 0.3997 1 564 568 88.052 0.000 0.8112 0.4809 1 564 575 -26.016 0.000 0.8427 0.5571 1 586 593 -14.017 0.000 0.7127 0.5829 1 nf_output/MASSBANK.mgf.tsv0000644000000000000000000000000114720040330014264 0ustar rootroot nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114720040326017172 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000121114720040306012705 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_parameters.yaml -w /data/nf_data/server/nf_work/44576daacb844287930eb5655fb5f4ad -with-report /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_report.html -with-timeline /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/44576daacb844287930eb5655fb5f4ad/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/44576daacb844287930eb5655fb5f4ad -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000174414720040306015060 0ustar rootrootcreate_time: 2024-11-22 00:25:26 PST-0800 description: AC_revised_FBMN-IIMN featurefindingtool: MZMINE fragment_tolerance: '0.02' input_libraries: LIBRARYLOCATION/LC/LIBRARY;LIBRARYLOCATION/LC/LIBRARY-PROPOGATED input_raw_spectra: '' input_supplemental_edges: USERUPLOAD/evpanou/A. corcyrensis/mzioforgnps_edges_msannotation.csv inputfeatures: USERUPLOAD/evpanou/A. corcyrensis/mzioforgnps_quant.csv inputspectra: USERUPLOAD/evpanou/A. corcyrensis/mzioforgnps.mgf library_analog_max_shift: '1999' library_analog_search: '1' library_min_cosine: '0.8' library_min_matched_peaks: '4' library_topk: '1' metadata_filename: '' networking_max_shift: '500' networking_min_cosine: '0.7' networking_min_matched_peaks: '4' normalization: None pm_tolerance: '0.02' precursor_filter: '1' task: 44576daacb844287930eb5655fb5f4ad topology_maxcomponent: '100' topology_topk: '10' window_filter: '1' workflow_version: SERVER:2024.09.17;WORKFLOW:2024.10.09 workflowname: feature_based_molecular_networking_workflow workflowdisplay.yaml0000644000000000000000000003040214720040306013673 0ustar rootrootname: feature_based_molecular_networking_workflow displayname: STUFF Views: - name: Cluster Summary displayname: Cluster Summary viewname: clustersummary displaytype: datatable 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: "Compound_Name" data: "Compound_Name" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Spectrum
View Box Plot `;}}]' - name: Library Results displayname: Library Results viewname: librarymatches displaytype: 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: "Adduct" data: Adduct - title: "Library" data: Organism - title: "Precursor m/z" data: SpecMZ - title: "Cosine" data: MQScore - title: "Shared Peaks" data: SharedPeaks - title: "MassDiff" data: MassDiff - title: "SpectrumID" data: SpectrumID - title: "Smiles" data: Smiles columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}, {"targets": 11,"data": null,"render": function ( data, type, row, meta ) { return ` `;}},]' - name: Files Summary displayname: Files Summary viewname: filesummary displaytype: datatable parameters: filename: nf_output/filesummary/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: Network Pairs List displayname: Pairs List viewname: pairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/filtered_pairs.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}]' - name: Network Unfiltered Pairs List displayname: Pairs Unfiltered List viewname: unfilteredpairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/merged_pairs.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}]' # Creating all features tall table - name: All Quantification Features displayname: All Quantification Features viewname: allfeaturestall displaytype: datatable_serverbig parameters: filename: nf_output/clustering/tall_raw_data.tsv columns: - title: "View" data: - title: "Feature ID" data: "row ID" - title: "filename" data: filename - title: "area" data: area - title: "m/z" data: "row m/z" - title: "rt" data: "row retention time" - title: "Has Raw Data" data: raw_data columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { // If raw data is 1, then lets link, otherwise no link if(row["raw_data"] == 1) { return ` View LCMS Run `; } else { return `No Original mzML Data`; } }}]' - 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/spectra_reformatted.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/spectra_reformatted.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: 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/spectra_reformatted.mgf - name: Download Quantification File displayname: Download Quantification File viewname: quantificationdownload displaytype: download parameters: filename: nf_output/clustering/featuretable_reformated.csv - name: section displayname: Downstream Analysis viewname: section displaytype: section - name: Downstream Analysis - Run Chemwalker Analysis displayname: Downstream Analysis - Run Chemwalker Analysis viewname: downstreamchemwalker displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:chemwalker_nextflow_workflow hashparam: - taskid:[task] - workflow:GNPS2 - description:Downstream from [task] Feature Based Molecular Networking - name: Downstream Analysis - Hitchhiker Statistics Guide displayname: Downstream Analysis - Hitchhiker Statistics Guide viewname: downstreamhitchhiker displaytype: linkout parameters: baseurl: https://fbmn-statsguide.gnps2.org/Data_Preparation - 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/spectra_reformatted.mgf - description:Downstream from [task] Feature Based 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/spectra_reformatted.mgf - description:Downstream from [task] Feature Based Molecular Networking # CMMC Linkouts - 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/spectra_reformatted.mgf - datasource:GNPS2 - description:Downstream from [task] Feature Based Molecular Networking