flow_filelinking.yaml 0000644 0000000 0000000 00000013121 14720040306 013754 0 ustar root root - 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/ 0000755 0000000 0000000 00000000000 14720040306 012743 5 ustar root root input_libraries/ECRFS_DB.mgf 0000777 0000000 0000000 00000000000 14720040306 030163 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14720040306 027653 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 035175 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 031413 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14720040306 030645 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14720040306 033737 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 042716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 031267 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 033011 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14720040306 035537 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 040177 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14720040306 034665 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14720040306 027437 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 034017 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 031313 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14720040306 031141 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/GNPS-DRUG-ANALOG.mgf 0000777 0000000 0000000 00000000000 14720040306 033721 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-DRUG-ANALOG.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14720040306 034751 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000150 00000000000 011576 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 042127 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14720040306 033247 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14720040306 033067 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 040077 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14720040306 034547 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 043016 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 035745 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14720040306 027031 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14720040306 034365 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 035571 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14720040306 027175 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14720040306 033675 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14720040306 027757 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14720040306 031323 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14720040306 030077 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14720040306 027567 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14720040306 031031 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14720040306 031317 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14720040306 026771 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14720040306 034171 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 032215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 033427 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 036045 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 036533 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14720040306 030141 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 031507 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14720040306 027675 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14720040306 034747 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14720040306 030627 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/GNPS-IIMN-PROPOGATED.mgf 0000777 0000000 0000000 00000000000 14720040306 035115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-IIMN-PROPOGATED.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14720040306 035535 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14720040306 040133 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/GNPS-SUSPECTLIST.mgf 0000777 0000000 0000000 00000000000 14720040306 034165 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-SUSPECTLIST.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14720040306 030143 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 035613 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14720040306 030175 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14720040306 034251 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 031407 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 037017 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 035505 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14720040306 036745 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/CMMC-FOOD-BIOMARKERS.mgf 0000777 0000000 0000000 00000000000 14720040306 033345 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14720040306 033667 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14720040306 034445 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14720040306 030445 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/MCE-DRUG.mgf 0000777 0000000 0000000 00000000000 14720040306 030053 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgf ustar root root input_libraries/GNPS-BILE-ACID-MODIFICATIONS.mgf 0000777 0000000 0000000 00000000000 14720040306 037117 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-BILE-ACID-MODIFICATIONS.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 032115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14720040306 033527 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14720040306 027235 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14720040306 031231 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14720040306 013301 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14720040306 014647 5 ustar root root input_supplemental_edges/mzioforgnps_edges_msannotation.csv 0000777 0000000 0000000 00000000000 14720040306 044123 2/data/nf_data/useruploads/evpanou/A. corcyrensis/mzioforgnps_edges_msannotation.csv ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14720040306 012446 5 ustar root root inputfeatures/mzioforgnps_quant.csv 0000777 0000000 0000000 00000000000 14720040306 034440 2/data/nf_data/useruploads/evpanou/A. corcyrensis/mzioforgnps_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14720040306 012271 5 ustar root root inputspectra/mzioforgnps.mgf 0000777 0000000 0000000 00000000000 14720040306 031577 2/data/nf_data/useruploads/evpanou/A. corcyrensis/mzioforgnps.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000022016 14720041725 012032 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002601 14720040306 013430 0 ustar root root OMETAFLOW_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.html 0000644 0000000 0000000 00013765173 14720041725 012640 0 ustar root root
[extravagant_pasteur] Nextflow Workflow Report
Nextflow 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
0 ignored
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
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.html 0000644 0000000 0000000 00001104712 14720041725 013112 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14720040306 013170 5 ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000313667 14720041726 013552 0 ustar root root N 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
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executor > local (75)
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executor > local (75)
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executor > local (75)
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executor > local (89)
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executor > local (112)
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executor > local (127)
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executor > local (141)
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executor > local (146)
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[- ] process > enrichClusterSummary -
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executor > local (146)
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[- ] process > enrichClusterSummary -
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executor > local (146)
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executor > local (146)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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[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.sh 0000644 0000000 0000000 00000001201 14720040306 011324 0 ustar root root 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 nf_output/ 0000755 0000000 0000000 00000000000 14720041721 011575 5 ustar root root nf_output/clustering/ 0000755 0000000 0000000 00000000000 14720040331 013750 5 ustar root root nf_output/clustering/featuretable_reformated.csv 0000644 0000000 0000000 00000052022 14720040327 021346 0 ustar root root row ID,row m/z,row retention time,intensity_measure,ion_mobility,ion_mobility_unit,ccs,correlation group ID,annotation network number,best ion,auto MS2 verify,identified by n=,partners,neutral M mass,DG20_Neg.mzML Peak area,Unnamed: 14
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285,445.11333167131,14.914866,height,,,,36.0,,,,,,,532762.94,
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CHARGE=-1
COLLISION_ENERGY=0.0
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COLLISION_ENERGY=0.0
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CHARGE=-1
COLLISION_ENERGY=0.0
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PEPMASS=309.0609
CHARGE=-1
COLLISION_ENERGY=0.0
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CHARGE=-1
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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.tsv 0000644 0000000 0000000 00000046571 14720040331 017321 0 ustar root root row 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
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CHARGE=-1
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CHARGE=-1
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CHARGE=-1
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CHARGE=-1
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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.mgf 0000644 0000000 0000000 00000602302 14720040327 016267 0 ustar root root BEGIN 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).
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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.tsv 0000644 0000000 0000000 00000000001 14720040325 016472 0 ustar root root
nf_output/HMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 013604 0 ustar root root
nf_output/RESPECT.mgf.tsv 0000644 0000000 0000000 00000000001 14720040325 014176 0 ustar root root
nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 015614 0 ustar root root
nf_output/ECRFS_DB.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 014301 0 ustar root root
nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv 0000644 0000000 0000000 00000000001 14720040325 016166 0 ustar root root
nf_output/MMV_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 015053 0 ustar root root
nf_output/GNPS-SUSPECTLIST.mgf.tsv 0000644 0000000 0000000 00000000001 14720040342 015457 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 016304 0 ustar root root
nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14720040330 016056 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14720040330 022140 0 ustar root root
nf_output/PHENOLICSDB.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 014624 0 ustar root root
nf_output/GNPS-NIST14-MATCHES.mgf.tsv 0000644 0000000 0000000 00000000001 14720040327 015644 0 ustar root root
nf_output/GNPS-IIMN-PROPOGATED.mgf.tsv 0000644 0000000 0000000 00000000001 14720040325 016034 0 ustar root root
nf_output/IQAMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 014027 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14720040327 017573 0 ustar root root
nf_output/GNPS-MSMLS.mgf.tsv 0000644 0000000 0000000 00000000001 14720040325 014531 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 020307 0 ustar root root
nf_output/GNPS-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14720040331 014737 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv 0000644 0000000 0000000 00000000001 14720040327 017067 0 ustar root root
nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14720040327 016024 0 ustar root root
nf_output/GNPS-EMBL-MCF.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 014761 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14720040327 016335 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14720040325 022104 0 ustar root root
nf_output/MMV_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14720040326 015013 0 ustar root root
nf_output/MONA.mgf.tsv 0000644 0000000 0000000 00000000001 14720040346 013626 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14720040325 020246 0 ustar root root
nf_output/library/ 0000755 0000000 0000000 00000000000 14720041721 013241 5 ustar root root nf_output/library/merged_results_with_gnps.tsv 0000644 0000000 0000000 00000242177 14720041721 021122 0 ustar root root SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi
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/ 0000755 0000000 0000000 00000000000 14720041725 013770 5 ustar root root nf_output/networking/filtered_pairs.tsv 0000644 0000000 0000000 00000015577 14720040342 017533 0 ustar root root CLUSTERID1 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/ 0000755 0000000 0000000 00000000000 14720040332 015244 5 ustar root root nf_output/networking/params/0.params 0000644 0000000 0000000 00000000260 14720040332 016606 0 ustar root root ALIGNS_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.tsv 0000644 0000000 0000000 00000050246 14720041723 022436 0 ustar root root cluster 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.graphml 0000644 0000000 0000000 00000447504 14720041725 017053 0 ustar root root
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