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1500.9268798828125 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00000079937 PEPMASS=458.21875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-A02_GA2_01_17979.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001158165-01!(2S)-1-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]pyrrolidine-2-carboxylic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CCCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12 INCHI=InChI=1S/C25H31NO7/c1-4-5-7-15-12-21(28)32-23-16-9-10-25(2,3)33-18(16)13-19(22(15)23)31-14-20(27)26-11-6-8-17(26)24(29)30/h12-13,17H,4-11,14H2,1-3H3,(H,29,30)/t17-/m0/s1 INCHIAUX=CNIQBOIAFPJSOT-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079937 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000079937 SCANS=2279 94.97935485839844 220.0 95.08539581298828 172.0 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NAME="MLS001032302-01!(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CCC(C)[C@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2ccccc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)O INCHI=InChI=1S/C27H34N4O5/c1-5-17(4)22(24(32)29-20(26(34)35)15-18-11-7-6-8-12-18)30-27(36)31-21-14-10-9-13-19(21)28-25(33)23(31)16(2)3/h6-14,16-17,20,22-23H,5,15H2,1-4H3,(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t17?,20-,22-,23-/m0/s1 INCHIAUX=LQSGRURSAZWYKP-PXBFGDCASA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079939 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000079939 SCANS=2092 95.05498504638672 204.0 95.18115997314453 68.0 95.26273345947266 132.0 95.40231323242188 160.0 95.43486022949219 92.0 95.44318389892578 52.0 95.44811248779297 84.0 95.47264862060547 108.0 95.53099822998047 116.0 95.57096862792969 244.0 95.69253540039062 196.0 95.75874328613281 164.0 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-A02_GA2_01_17979.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141214-01!N-[(3-methoxyphenyl)methyl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COc1cccc(CNC(=O)COc2cc3OC(C)(C)CCc3c4oc(=O)cc(C)c24)c1 INCHI=InChI=1S/C25H27NO6/c1-15-10-22(28)31-24-18-8-9-25(2,3)32-19(18)12-20(23(15)24)30-14-21(27)26-13-16-6-5-7-17(11-16)29-4/h5-7,10-12H,8-9,13-14H2,1-4H3,(H,26,27) INCHIAUX=ONJGGHDJNTVGQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079940 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000079940 SCANS=2356 94.9831771850586 136.0 95.03555297851562 160.0 95.0821304321289 180.0 95.3073959350586 140.0 95.32876586914062 128.0 95.36958312988281 168.0 95.40457153320312 164.0 95.48624420166016 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1502.2545166015625 144.0 1503.8363037109375 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00000079948 PEPMASS=191.032654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=27.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-B02_GB2_01_17990.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001049114-01!4,8-dihydroxynaphthalene-1,2-dione" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC1=CC(=O)C(=O)c2c(O)cccc12 INCHI=InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-12H INCHIAUX=IIHDTJRXBMXFDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000079948 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000079948 SCANS=1640 100.81330871582031 120.0 121.02962493896484 712.0 121.05509948730469 168.0 121.4671401977539 96.0 122.0368881225586 196.0 122.98321533203125 56.0 132.22674560546875 156.0 134.941162109375 132.0 144.2234344482422 152.0 145.02963256835938 152.0 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acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc12)C(=O)N3CCC[C@H]3C(=O)O INCHI=InChI=1S/C20H26N4O5/c1-3-12(2)17(18(26)23-10-6-9-15(23)19(27)28)22-20(29)24-11-16(25)21-13-7-4-5-8-14(13)24/h4-5,7-8,12,15,17H,3,6,9-11H2,1-2H3,(H,21,25)(H,22,29)(H,27,28)/t12?,15-,17-/m0/s1 INCHIAUX=YPHAYFLTWWLPTN-GQHGFMKCSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079963 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000079963 SCANS=1720 95.01203918457031 156.0 95.0644302368164 236.0 95.39460754394531 128.0 95.58131408691406 160.0 95.90264129638672 80.0 96.2245101928711 80.0 96.24208068847656 116.0 96.55865478515625 108.0 96.65646362304688 168.0 96.94627380371094 140.0 97.09330749511719 168.0 97.37591552734375 176.0 97.48003387451172 120.0 97.55471801757812 124.0 97.68057250976562 160.0 97.74156188964844 108.0 97.80256652832031 100.0 98.00540924072266 208.0 98.09882354736328 220.0 98.19859313964844 168.0 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END IONS BEGIN IONS TITLE=CCMSLIB00000079989 PEPMASS=475.22937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=34.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-F02_GF2_01_18038.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME=MLS001032285-01! 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END IONS BEGIN IONS TITLE=CCMSLIB00000080020 PEPMASS=355.080963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=31.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-A03_GA3_01_17980.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000877007-01!2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COc1cc(C)cc(C(=O)O)c1C2=C(O)C(=O)c3c(O)cccc3C2=O INCHI=InChI=1S/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20,23H,1-2H3,(H,24,25) INCHIAUX=PBKZJIMGHNPKBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080020 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080020 SCANS=1958 95.77238464355469 172.0 97.26433563232422 120.0 97.63175201416016 208.0 98.09642791748047 164.0 98.46343231201172 144.0 99.56459045410156 204.0 100.68585205078125 232.0 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COLLISION_ENERGY=31.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-G03_GG3_01_18051.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141216-01!N-cyclopropyl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)NC4CC4)c12 INCHI=InChI=1S/C20H23NO5/c1-11-8-17(23)25-19-13-6-7-20(2,3)26-14(13)9-15(18(11)19)24-10-16(22)21-12-4-5-12/h8-9,12H,4-7,10H2,1-3H3,(H,21,22) INCHIAUX=JZICABCSNXQWEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080078 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080078 SCANS=2068 95.18328094482422 120.0 95.7316665649414 64.0 95.8524398803711 144.0 96.35194396972656 156.0 96.50243377685547 140.0 96.87036895751953 84.0 97.09970092773438 164.0 97.43144226074219 68.0 97.46680450439453 172.0 97.75390625 92.0 97.86807250976562 200.0 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INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080088 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080088 SCANS=1501 94.96451568603516 196.0 94.99943542480469 156.0 95.07552337646484 168.0 95.09451293945312 196.0 95.14692687988281 128.0 95.34833526611328 192.0 95.37114715576172 192.0 95.48698425292969 100.0 95.79842376708984 176.0 95.81596374511719 136.0 95.84381866455078 188.0 95.85882568359375 220.0 95.92509460449219 168.0 96.0264892578125 324.0 96.05387878417969 204.0 96.1084213256836 64.0 96.1708755493164 160.0 96.24700927734375 176.0 96.28479766845703 148.0 96.35639190673828 132.0 96.53706359863281 120.0 96.55107116699219 128.0 96.61228942871094 224.0 96.64575958251953 148.0 96.73970794677734 148.0 96.98652648925781 140.0 97.01593017578125 48.0 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1504.0970458984375 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080116 PEPMASS=439.195038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-C04_GC4_01_18004.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001159163-01!(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-3-phenylpropanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)O INCHI=InChI=1S/C23H26N4O5/c1-14(2)20(21(29)25-17(22(30)31)12-15-8-4-3-5-9-15)26-23(32)27-13-19(28)24-16-10-6-7-11-18(16)27/h3-11,14,17,20H,12-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,32)(H,30,31)/t17-,20-/m0/s1 INCHIAUX=VBFXAALSKCTOAO-PXNSSMCTSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080116 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080116 SCANS=1826 95.0478286743164 156.0 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END IONS BEGIN IONS TITLE=CCMSLIB00000080119 PEPMASS=371.161102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=31.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-D04_GD4_01_18016.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001140570-01!1-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]piperidine-4-carboxamide" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=NC(=O)C1CCN(CC1)C(=O)COc2ccc3c4CCCc4c(=O)oc3c2 INCHI=InChI=1S/C20H22N2O5/c21-19(24)12-6-8-22(9-7-12)18(23)11-26-13-4-5-15-14-2-1-3-16(14)20(25)27-17(15)10-13/h4-5,10,12H,1-3,6-9,11H2,(H2,21,24) INCHIAUX=RQYVLDJZDBTSRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080119 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080119 SCANS=1688 95.01571655273438 132.0 95.0622787475586 228.0 95.07586669921875 180.0 95.9609146118164 40.0 96.02999114990234 180.0 96.0809326171875 2348.0 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INCHI=InChI=1S/C25H27N5O5/c1-14(2)22(29-25(35)30-13-21(31)27-18-9-5-6-10-20(18)30)23(32)28-19(24(33)34)11-15-12-26-17-8-4-3-7-16(15)17/h3-10,12,14,19,22,26H,11,13H2,1-2H3,(H,27,31)(H,28,32)(H,29,35)(H,33,34)/t19-,22+/m1/s1 INCHIAUX=VTHSSPXBDLVFRZ-KNQAVFIVSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080135 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080135 SCANS=1837 95.06944274902344 192.0 95.12378692626953 172.0 95.18785858154297 92.0 95.22087097167969 172.0 95.51242065429688 172.0 95.57856750488281 160.0 95.60775756835938 120.0 96.02078247070312 208.0 96.59699249267578 208.0 96.63220977783203 44.0 97.0219497680664 160.0 97.07489013671875 136.0 97.62867736816406 176.0 97.6817855834961 164.0 97.762451171875 216.0 98.01451110839844 140.0 98.03618621826172 212.0 98.05931854248047 452.0 98.17615509033203 168.0 98.19193267822266 136.0 98.34385681152344 144.0 98.6796875 132.0 98.77770233154297 164.0 98.87947845458984 148.0 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SMILES=Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)c12 INCHI=InChI=1S/C25H25NO7/c1-14-11-20(28)32-23-16-9-10-25(2,3)33-17(16)12-18(21(14)23)31-13-19(27)26-22(24(29)30)15-7-5-4-6-8-15/h4-8,11-12,22H,9-10,13H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1 INCHIAUX=GHKUMLWXBYYVNR-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080139 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080139 SCANS=2156 95.05329132080078 220.0 95.23243713378906 196.0 95.27906036376953 32.0 95.29460144042969 144.0 95.43843078613281 108.0 95.51039123535156 108.0 95.80238342285156 56.0 95.8491439819336 192.0 96.19435119628906 140.0 96.21778106689453 72.0 96.28026580810547 128.0 96.3505859375 92.0 96.53236389160156 84.0 96.65755462646484 92.0 96.68495178222656 76.0 96.77304077148438 176.0 97.08253479003906 140.0 97.49687194824219 156.0 97.61286163330078 172.0 97.64432525634766 128.0 97.68366241455078 124.0 97.92985534667969 160.0 98.01639556884766 100.0 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FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-B05_GB5_01_17993.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001158206-01!(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)C[C@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2ccccc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)O INCHI=InChI=1S/C27H34N4O5/c1-16(2)14-20(24(32)29-21(26(34)35)15-18-10-6-5-7-11-18)30-27(36)31-22-13-9-8-12-19(22)28-25(33)23(31)17(3)4/h5-13,16-17,20-21,23H,14-15H2,1-4H3,(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t20-,21-,23-/m0/s1 INCHIAUX=AVZUWHBERUIPIT-FUDKSRODSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080176 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080176 SCANS=2091 95.17426300048828 192.0 95.22669219970703 176.0 95.40935516357422 156.0 95.47351837158203 104.0 95.52408599853516 200.0 95.57855987548828 156.0 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1484.0797119140625 180.0 1486.13525390625 200.0 1489.121337890625 156.0 1489.4747314453125 152.0 1490.012451171875 184.0 1491.003662109375 196.0 1491.31103515625 152.0 1491.8798828125 32.0 1492.1258544921875 180.0 1493.7716064453125 208.0 1494.517822265625 184.0 1494.91015625 124.0 1496.78076171875 92.0 1496.8499755859375 56.0 1496.9423828125 96.0 1498.7218017578125 44.0 1499.0377197265625 92.0 1500.6485595703125 160.0 1501.0726318359375 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080178 PEPMASS=450.188568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-B05_GB5_01_17993.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141238-01!4-phenyl-1-[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=Cc1c(C)c2ccc(OCC(=O)N3CCC(CC3)(C(=O)O)c4ccccc4)c(C)c2oc1=O INCHI=InChI=1S/C26H27NO6/c1-16-17(2)24(29)33-23-18(3)21(10-9-20(16)23)32-15-22(28)27-13-11-26(12-14-27,25(30)31)19-7-5-4-6-8-19/h4-10H,11-15H2,1-3H3,(H,30,31) INCHIAUX=DUGCQBOAAOTXDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080178 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080178 SCANS=2190 94.95506286621094 152.0 94.9846420288086 160.0 95.34335327148438 212.0 95.37445068359375 128.0 95.46388244628906 68.0 95.67791748046875 200.0 95.71685791015625 204.0 95.75580596923828 100.0 95.85515594482422 256.0 95.9526138305664 108.0 96.04426574707031 340.0 96.08098602294922 224.0 96.1379165649414 184.0 96.15743255615234 48.0 96.30386352539062 208.0 96.32860565185547 240.0 96.39177703857422 40.0 96.48950958251953 176.0 96.55207824707031 60.0 96.61512756347656 156.0 96.63423919677734 88.0 96.64988708496094 108.0 96.71993255615234 208.0 96.79082489013672 132.0 96.83586883544922 116.0 96.91226196289062 176.0 97.07691955566406 132.0 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COLLISION_ENERGY=34.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-G05_GG5_01_18053.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001075933-01!2-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-2-phenylacetic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COc1cc(/C=C(\NC(=O)c2ccccc2)/C(=O)NC(C(=O)O)c3ccccc3)cc(OC)c1OC INCHI=InChI=1S/C27H26N2O7/c1-34-21-15-17(16-22(35-2)24(21)36-3)14-20(28-25(30)19-12-8-5-9-13-19)26(31)29-23(27(32)33)18-10-6-4-7-11-18/h4-16,23H,1-3H3,(H,28,30)(H,29,31)(H,32,33)/b20-14- INCHIAUX=ZXZPFGGUUZDXND-ZHZULCJRSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080229 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080229 SCANS=1974 95.06068420410156 164.0 95.3153076171875 140.0 95.3638916015625 204.0 95.52139282226562 184.0 95.6926498413086 152.0 95.73220825195312 152.0 96.12147521972656 172.0 96.16593170166016 164.0 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1496.0130615234375 148.0 1500.196044921875 208.0 1500.4427490234375 136.0 1500.6123046875 184.0 1502.84130859375 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080244 PEPMASS=463.185791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=34.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-A06_GA6_01_17983.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141036-01!(2S)-3-(1H-indol-3-yl)-2-[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(Oc1ccc2c(C)c(C)c(=O)oc2c1C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O INCHI=InChI=1S/C26H26N2O6/c1-13-14(2)26(32)34-23-15(3)22(10-9-18(13)23)33-16(4)24(29)28-21(25(30)31)11-17-12-27-20-8-6-5-7-19(17)20/h5-10,12,16,21,27H,11H2,1-4H3,(H,28,29)(H,30,31)/t16?,21-/m0/s1 INCHIAUX=LDJHQNUGYVSZMZ-MRNPHLECSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080244 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1424.568359375 164.0 1448.0263671875 196.0 1462.1397705078125 176.0 1483.39599609375 252.0 1488.1217041015625 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080276 PEPMASS=547.250305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-E06_GE6_01_18030.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001140268-01!(2S)-3-phenyl-2-[2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoylamino]propanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)O INCHI=InChI=1S/C31H34N2O7/c1-6-10-24(29(35)33-25(30(36)37)13-20-11-8-7-9-12-20)32-26(34)15-23-17(3)22-14-21-16(2)19(5)39-27(21)18(4)28(22)40-31(23)38/h7-9,11-12,14,24-25H,6,10,13,15H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t24?,25-/m0/s1 INCHIAUX=WEZQHZWQIIMTES-BBMPLOMVSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 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END IONS BEGIN IONS TITLE=CCMSLIB00000080280 PEPMASS=275.130798 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=29.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-E06_GE6_01_18030.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000863618-01!6,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC INCHI=InChI=1S/C16H18O4/c1-10(2)5-7-12-15-11(6-8-14(17)20-15)9-13(18-3)16(12)19-4/h5-6,8-9H,7H2,1-4H3 INCHIAUX=NNBURDJZOIAAHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080280 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080280 SCANS=2401 95.07904052734375 168.0 95.50064086914062 108.0 95.67772674560547 48.0 96.2177505493164 144.0 96.29195404052734 176.0 96.4169921875 132.0 96.55188751220703 52.0 96.69862365722656 128.0 97.19441986083984 208.0 97.5538330078125 128.0 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FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-H06_GH6_01_18066.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001140723-01!(2S)-3-phenyl-2-[2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoylamino]propanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CCC(NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)O INCHI=InChI=1S/C30H32N2O7/c1-5-23(28(34)32-24(29(35)36)13-19-9-7-6-8-10-19)31-27(33)12-11-20-17(3)22-14-21-16(2)18(4)38-25(21)15-26(22)39-30(20)37/h6-10,14-15,23-24H,5,11-13H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t23?,24-/m0/s1 INCHIAUX=DUBZTDQBWNJMMM-CGAIIQECSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080301 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080301 SCANS=2244 94.9647216796875 176.0 94.99575805664062 60.0 95.03456115722656 80.0 95.1102523803711 132.0 95.16007995605469 108.0 95.18596649169922 64.0 95.20926666259766 128.0 95.22675323486328 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1368.2606201171875 96.0 1378.9141845703125 64.0 1381.32958984375 208.0 1381.3887939453125 68.0 1394.193115234375 180.0 1417.2908935546875 236.0 1423.3333740234375 180.0 1424.9332275390625 180.0 1433.887451171875 204.0 1435.0030517578125 68.0 1441.819091796875 192.0 1442.4161376953125 160.0 1444.48046875 240.0 1456.7830810546875 144.0 1459.3365478515625 84.0 1461.078125 164.0 1463.368896484375 244.0 1463.9248046875 196.0 1469.321044921875 132.0 1470.900634765625 148.0 1474.7196044921875 140.0 1482.341796875 228.0 1490.60595703125 28.0 1491.0054931640625 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080325 PEPMASS=389.158691 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=32.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-C07_GC7_01_18007.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000697750-01!(7S,8R)-7-(1,3-benzodioxol-5-yl)-9-hydroxy-3,6-dimethoxy-8-methyl-1-prop-2-enyl-5-oxabicyclo[4.2.1]non-2-en-4-one" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC2(CC=C)[C@H](C)[C@@H](c3ccc4OCOc4c3)C(OC)(OC1=O)C2O INCHI=InChI=1S/C21H24O7/c1-5-8-20-10-16(24-3)18(22)28-21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17,19,23H,1,8,11H2,2-4H3/t12-,17+,19?,20?,21?/m1/s1 INCHIAUX=IUHQIKDZBFIBHL-IRDSEPQWSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080325 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080325 SCANS=2309 95.62036895751953 172.0 96.09388732910156 128.0 96.36135864257812 148.0 96.60182189941406 184.0 96.93661499023438 164.0 97.03265380859375 152.0 97.07130432128906 152.0 97.20918273925781 140.0 97.57255554199219 224.0 97.68661499023438 112.0 98.03707122802734 132.0 98.24015808105469 104.0 98.607421875 192.0 99.16950988769531 172.0 99.26070404052734 148.0 99.3578872680664 168.0 99.4154281616211 216.0 99.52262115478516 216.0 99.5563735961914 180.0 99.92211151123047 180.0 100.54579162597656 124.0 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1478.3909912109375 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080330 PEPMASS=374.162262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=31.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-D07_GD7_01_18019.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141300-01!1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]piperidine-4-carboxylic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=Cc1cc(OCC(=O)N2CCC(CC2)C(=O)O)c3c(C)c(C)c(=O)oc3c1 INCHI=InChI=1S/C20H23NO6/c1-11-8-15(18-12(2)13(3)20(25)27-16(18)9-11)26-10-17(22)21-6-4-14(5-7-21)19(23)24/h8-9,14H,4-7,10H2,1-3H3,(H,23,24) INCHIAUX=CPNFMHOQYNWLQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080330 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080330 SCANS=1876 94.95011138916016 144.0 95.04988861083984 332.0 95.08397674560547 64.0 95.204345703125 128.0 95.34810638427734 136.0 95.6534652709961 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1502.1468505859375 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080342 PEPMASS=452.150269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-E07_GE7_01_18031.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001075929-01!N-[2-[7-methoxy-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-benzodioxol-5-yl]ethyl]-N-methylbenzamide" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COc1c2OCOc2cc(CCN(C)C(=O)c3ccccc3)c1C=C4C(=O)NC(=O)NC4=O INCHI=InChI=1S/C23H21N3O7/c1-26(22(29)13-6-4-3-5-7-13)9-8-14-10-17-19(33-12-32-17)18(31-2)15(14)11-16-20(27)24-23(30)25-21(16)28/h3-7,10-11H,8-9,12H2,1-2H3,(H2,24,25,27,28,30) INCHIAUX=PVSWCIQNCLYJJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080342 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080342 SCANS=1756 95.01341247558594 136.0 95.32601928710938 120.0 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1503.0938720703125 104.0 1503.857666015625 48.0 1503.9656982421875 120.0 1504.1123046875 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080347 PEPMASS=227.084274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=28.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-E07_GE7_01_18031.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001203376-01!1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=Cc1nc(cc2c3ccccc3[nH]c12)C(=O)O INCHI=InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17) INCHIAUX=MFEZJNMQTQMDRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080347 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080347 SCANS=1393 94.96660614013672 168.0 95.04032897949219 148.0 95.09854125976562 236.0 95.18202209472656 144.0 95.23639678955078 108.0 95.32965087890625 152.0 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124.0 1503.4765625 144.0 1503.5513916015625 168.0 1503.63623046875 184.0 1503.87548828125 160.0 1504.03759765625 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080359 PEPMASS=412.177246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=32.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-G07_GG7_01_18055.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141225-01!N-(furan-2-ylmethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=Cc1c(C)c2c(OCC(=O)NCc3ccco3)cc4OC(C)(C)CCc4c2oc1=O INCHI=InChI=1S/C23H25NO6/c1-13-14(2)22(26)29-21-16-7-8-23(3,4)30-17(16)10-18(20(13)21)28-12-19(25)24-11-15-6-5-9-27-15/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,24,25) INCHIAUX=BWHHTYGQTQWLHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080359 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080359 SCANS=2315 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204.0 1499.5882568359375 72.0 1503.2899169921875 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080386 PEPMASS=444.198792 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-B08_GB8_01_17996.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001160399-01!(2S)-1-[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]pyrrolidine-2-carboxylic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12 INCHI=InChI=1S/C24H29NO7/c1-4-6-14-11-20(27)31-22-15-8-9-24(2,3)32-17(15)12-18(21(14)22)30-13-19(26)25-10-5-7-16(25)23(28)29/h11-12,16H,4-10,13H2,1-3H3,(H,28,29)/t16-/m0/s1 INCHIAUX=OTYODNIZJWSDRE-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080386 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080386 SCANS=2191 94.99105072021484 204.0 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1490.2646484375 192.0 1490.656494140625 88.0 1491.3404541015625 180.0 1492.1014404296875 240.0 1492.201416015625 220.0 1495.155029296875 140.0 1496.21728515625 168.0 1496.6407470703125 208.0 1498.8974609375 152.0 1500.855224609375 96.0 1501.233154296875 200.0 1501.8809814453125 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080398 PEPMASS=539.19458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-C08_GC8_01_18008.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001140683-01!(2R)-1-[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n2c(=O)[nH]c3ccccc3c2=O)C(=O)N4CCC[C@@H]4C(=O)O 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1501.294921875 204.0 1501.6651611328125 116.0 1503.2158203125 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080436 PEPMASS=452.207397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-H08_GH8_01_18068.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141224-01!N-(2-hydroxy-2-phenylethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=Cc1c(C)c2c(OCC(=O)NCC(O)c3ccccc3)cc4OC(C)(C)CCc4c2oc1=O INCHI=InChI=1S/C26H29NO6/c1-15-16(2)25(30)32-24-18-10-11-26(3,4)33-20(18)12-21(23(15)24)31-14-22(29)27-13-19(28)17-8-6-5-7-9-17/h5-9,12,19,28H,10-11,13-14H2,1-4H3,(H,27,29) INCHIAUX=XSVFTXATTVTBKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080436 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080436 SCANS=2231 95.05196380615234 136.0 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1503.697509765625 56.0 1503.7901611328125 164.0 1504.137451171875 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080443 PEPMASS=423.215515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-A09_GA9_01_17985.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000876982-01!5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COc1c(CC=C(C)C)cc(cc1CC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2 INCHI=InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3 INCHIAUX=JHEBMTRMMJXPTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080443 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080443 SCANS=2839 95.02301025390625 172.0 95.0540542602539 156.0 95.18994140625 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148.0 1455.5079345703125 156.0 1483.952880859375 136.0 1492.636962890625 200.0 1498.74853515625 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080446 PEPMASS=430.184662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-A09_GA9_01_17985.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001160409-01!(2S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]pyrrolidine-2-carboxylic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=Cc1c(C)c2c(OCC(=O)N3CCC[C@H]3C(=O)O)cc4OC(C)(C)CCc4c2oc1=O INCHI=InChI=1S/C23H27NO7/c1-12-13(2)22(28)30-20-14-7-8-23(3,4)31-16(14)10-17(19(12)20)29-11-18(25)24-9-5-6-15(24)21(26)27/h10,15H,5-9,11H2,1-4H3,(H,26,27)/t15-/m0/s1 INCHIAUX=ZEIHSLCNUGOYKG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080446 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1430.4136962890625 216.0 1439.4078369140625 148.0 1441.0618896484375 172.0 1483.8199462890625 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080450 PEPMASS=642.323303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=37.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-B09_GB9_01_17997.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000863624-01!(4S,7S,10S,13S)-7-benzyl-13-[(4-hydroxyphenyl)methyl]-4,6,12-trimethyl-10-(2-methylpropyl)-3,6,9,12,15-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-2,5,8,11,14-pentone" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c3ccccc3NC(=O)[C@H](Cc4ccc(O)cc4)N(C)C1=O INCHI=InChI=1S/C36H43N5O6/c1-22(2)19-29-36(47)41(5)31(21-25-15-17-26(42)18-16-25)33(44)38-28-14-10-9-13-27(28)32(43)37-23(3)35(46)40(4)30(34(45)39-29)20-24-11-7-6-8-12-24/h6-18,22-23,29-31,42H,19-21H2,1-5H3,(H,37,43)(H,38,44)(H,39,45)/t23-,29-,30-,31-/m0/s1 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192.0 1503.388671875 172.0 1503.5198974609375 144.0 1503.729736328125 160.0 1503.959716796875 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080451 PEPMASS=282.168457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=29.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-B09_GB9_01_17997.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001049073-01!4-[(2R)-2-[(1R,3R,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9+,11+,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-LUTQBAROSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000080451 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080451 SCANS=1659 95.05115509033203 180.0 95.08692932128906 500.0 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IONS TITLE=CCMSLIB00000080465 PEPMASS=287.092773 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=29.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-D09_GD9_01_18021.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS002472924-01!9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)C(=O)COc1c2occc2cc3ccc(=O)oc13 INCHI=InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,9H,8H2,1-2H3 INCHIAUX=SVPDNNKLQWHTPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080465 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080465 SCANS=2042 95.455810546875 128.0 95.6795654296875 140.0 96.67501831054688 140.0 97.36705017089844 120.0 97.69529724121094 44.0 97.9728775024414 72.0 98.25083923339844 208.0 98.27254486083984 240.0 98.50154876708984 132.0 98.69324493408203 196.0 98.7921371459961 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1492.4078369140625 152.0 1492.77685546875 196.0 1494.092041015625 164.0 1495.661865234375 252.0 1497.40966796875 144.0 1498.595947265625 184.0 1500.2451171875 124.0 1500.892822265625 184.0 1501.1241455078125 216.0 1502.319580078125 64.0 1502.435302734375 124.0 1504.048095703125 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080479 PEPMASS=391.252838 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=32.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-E09_GE9_01_18033.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000563101-01![(2S,3S,5S,8R,9S,10S,13S,14S)-2-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1OC(=O)C INCHI=InChI=1S/C23H34O5/c1-13(24)27-19-11-15-5-6-16-17-7-8-21(26)22(17,3)10-9-18(16)23(15,4)12-20(19)28-14(2)25/h15-20H,5-12H2,1-4H3/t15-,16-,17-,18-,19-,20-,22-,23-/m0/s1 INCHIAUX=DHQLCWJHDQWZLR-UZBJCSTBSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080479 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080479 SCANS=2587 94.97076416015625 36.0 95.08430480957031 1048.0 95.53018951416016 188.0 95.74430084228516 192.0 95.8124771118164 192.0 95.8416976928711 64.0 95.9898452758789 120.0 96.05810546875 216.0 96.2474136352539 140.0 96.5137710571289 196.0 96.88501739501953 164.0 96.93595886230469 56.0 97.06529235839844 1100.0 97.09082794189453 180.0 97.14379119873047 68.0 97.15948486328125 40.0 97.20265197753906 228.0 97.32630920410156 44.0 97.35772705078125 44.0 97.4697036743164 44.0 97.71744537353516 100.0 97.84734344482422 232.0 97.98323059082031 184.0 98.06599426269531 148.0 98.18231964111328 140.0 98.41319274902344 168.0 98.87378692626953 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1499.483154296875 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080493 PEPMASS=491.121796 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=34.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-G09_GG9_01_18057.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001157768-01!(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COc1ccc2C(OC(=O)c2c1OC)N3[C@@H](CCC3=O)C(=O)Nc4cc(Cl)c(OC)cc4OC INCHI=InChI=1S/C23H23ClN2O8/c1-30-15-7-5-11-19(20(15)33-4)23(29)34-22(11)26-14(6-8-18(26)27)21(28)25-13-9-12(24)16(31-2)10-17(13)32-3/h5,7,9-10,14,22H,6,8H2,1-4H3,(H,25,28)/t14-,22?/m0/s1 INCHIAUX=YTCNSNZHGOIWAK-XLEXHMCLSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080493 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080493 SCANS=1894 94.98944091796875 144.0 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1503.36572265625 124.0 1503.8751220703125 164.0 1504.20703125 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080524 PEPMASS=442.102478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-B10_GB10_01_17998.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141249-01!3-(4-chlorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]propanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC(=O)C(Cc1ccc(Cl)cc1)NC(=O)COc2ccc3c4CCCc4c(=O)oc3c2 INCHI=InChI=1S/C23H20ClNO6/c24-14-6-4-13(5-7-14)10-19(22(27)28)25-21(26)12-30-15-8-9-17-16-2-1-3-18(16)23(29)31-20(17)11-15/h4-9,11,19H,1-3,10,12H2,(H,25,26)(H,27,28) INCHIAUX=IXTONSUPGBZXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080524 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080524 SCANS=2161 95.16339111328125 68.0 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PEPMASS=547.22406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-D10_GD10_01_18022.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000863642-01![1-[3-(3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl)-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)C(OC(=O)C)c1nc2ccccc2c(=O)n1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc64 INCHI=InChI=1S/C29H30N4O7/c1-15(2)22(39-16(3)34)23-30-19-12-8-6-10-17(19)24(35)31(23)21-14-29(40-25(21)36)18-11-7-9-13-20(18)32-26(29)33(38)28(4,5)27(32)37/h6-13,15,21-22,26,38H,14H2,1-5H3 INCHIAUX=CYNVLFGDEQQUPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080539 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080539 SCANS=2492 94.95298767089844 92.0 94.96849822998047 196.0 95.0138168334961 144.0 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120.0 1501.9111328125 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080547 PEPMASS=422.173492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-D10_GD10_01_18022.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001141376-01!(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-phenylpropanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC(=O)[C@@H](Cc1ccccc1)NC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O INCHI=InChI=1S/C23H23N3O5/c27-20(24-18(22(29)30)12-15-6-2-1-3-7-15)10-11-25-21(28)19-13-16-8-4-5-9-17(16)14-26(19)23(25)31/h1-9,18-19H,10-14H2,(H,24,27)(H,29,30)/t18-,19+/m1/s1 INCHIAUX=FMSWDQKKHNMTCT-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080547 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080547 SCANS=1898 95.33987426757812 180.0 95.47142028808594 204.0 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-H10_GH10_01_18070.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000877028-01!3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4 INCHI=InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 INCHIAUX=HRLFUIXSXUASEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080578 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080578 SCANS=2117 95.13941955566406 160.0 95.38224792480469 188.0 95.4775161743164 228.0 96.09697723388672 204.0 96.51496887207031 184.0 96.53843688964844 84.0 96.65189361572266 180.0 96.70082092285156 100.0 97.02403259277344 116.0 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1466.969482421875 204.0 1468.2122802734375 256.0 1468.418212890625 216.0 1471.43994140625 128.0 1476.2918701171875 180.0 1477.0108642578125 64.0 1479.2451171875 156.0 1480.447265625 124.0 1482.2091064453125 176.0 1489.581787109375 164.0 1494.078857421875 176.0 1494.494384765625 192.0 1499.245361328125 152.0 1500.656005859375 156.0 1500.8101806640625 184.0 1502.9390869140625 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080588 PEPMASS=466.184326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=34.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-A11_GA11_01_17987.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001162656-01!(2R)-2-phenyl-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=Cc1c(C)c2c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)cc4OC(C)(C)CCc4c2oc1=O INCHI=InChI=1S/C26H27NO7/c1-14-15(2)25(31)33-23-17-10-11-26(3,4)34-18(17)12-19(21(14)23)32-13-20(28)27-22(24(29)30)16-8-6-5-7-9-16/h5-9,12,22H,10-11,13H2,1-4H3,(H,27,28)(H,29,30)/t22-/m1/s1 INCHIAUX=NOHZAMDNJBVHTA-JOCHJYFZSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080588 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080588 SCANS=2301 95.04761505126953 96.0 95.05175018310547 92.0 95.16804504394531 212.0 95.18746185302734 208.0 95.22926330566406 160.0 95.36425018310547 84.0 95.414794921875 144.0 95.42839813232422 228.0 95.4842529296875 188.0 95.57038879394531 192.0 95.60346984863281 196.0 95.63265991210938 176.0 95.66381072998047 140.0 95.75157165527344 200.0 95.82545471191406 212.0 95.85467529296875 72.0 95.92727661132812 224.0 96.1023178100586 172.0 96.2453384399414 132.0 96.29557800292969 84.0 96.31510925292969 144.0 96.59658813476562 184.0 96.69051361083984 76.0 96.72769927978516 100.0 96.83343505859375 148.0 96.88436126708984 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INCHI=InChI=1S/C21H25NO5/c1-4-12-9-18(24)26-20-14-7-8-21(2,3)27-15(14)10-16(19(12)20)25-11-17(23)22-13-5-6-13/h9-10,13H,4-8,11H2,1-3H3,(H,22,23) INCHIAUX=ZYUDDSCUGFXAKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080596 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080596 SCANS=2202 94.94622802734375 192.0 95.08203125 176.0 95.14802551269531 196.0 95.24317932128906 200.0 95.25872039794922 124.0 95.41029357910156 164.0 95.60552978515625 140.0 95.88134002685547 140.0 95.98075866699219 40.0 96.0217056274414 184.0 96.05876922607422 176.0 96.1290054321289 128.0 96.2793197631836 180.0 96.3340072631836 108.0 96.45503234863281 236.0 96.57443237304688 192.0 96.6546401977539 116.0 96.7133560180664 124.0 96.87979888916016 316.0 97.03265380859375 280.0 97.17386627197266 264.0 97.19152069091797 136.0 97.2229232788086 116.0 97.45014190673828 156.0 97.57254791259766 192.0 97.96614074707031 128.0 98.061279296875 8584.0 98.13957214355469 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=32.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-E11_GE11_01_18035.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001158670-01!(2S)-1-[(2S)-4-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc12)C(=O)N3CCC[C@H]3C(=O)O INCHI=InChI=1S/C20H26N4O5/c1-12(2)10-14(18(26)23-9-5-8-16(23)19(27)28)22-20(29)24-11-17(25)21-13-6-3-4-7-15(13)24/h3-4,6-7,12,14,16H,5,8-11H2,1-2H3,(H,21,25)(H,22,29)(H,27,28)/t14-,16-/m0/s1 INCHIAUX=ABGLMHPLWOWSIG-HOCLYGCPSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080605 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080605 SCANS=1661 94.99072265625 136.0 95.71760559082031 180.0 95.73902130126953 160.0 96.15232849121094 180.0 96.35345458984375 112.0 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1502.26416015625 136.0 1503.1129150390625 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00000080606 PEPMASS=561.267456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-E11_GE11_01_18035.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS001140258-01!(2S)-2-[[(2S)-4-methyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoyl]amino]-3-phenylpropanoic acid" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)C[C@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)O INCHI=InChI=1S/C32H36N2O7/c1-16(2)12-25(30(36)34-26(31(37)38)13-21-10-8-7-9-11-21)33-27(35)15-24-18(4)23-14-22-17(3)20(6)40-28(22)19(5)29(23)41-32(24)39/h7-11,14,16,25-26H,12-13,15H2,1-6H3,(H,33,35)(H,34,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=OQKBDUNSLJADCU-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080606 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=32.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=b1d8e8f6646f4e71acdff9ca3d919d08/p2-G11_GG11_01_18059.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-NATURALPRODUCTSLIBRARY NAME="MLS000876965-01!(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione" [M+H]+ PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H]([C@@H]3C2=CO1)C(=O)C INCHI=InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20-,21-,23-/m0/s1 INCHIAUX=GAIVGINVGXHEIA-ZAAJWPAISA-N PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000080614 USI=mzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY:accession:CCMSLIB00000080614 SCANS=2629 94.98766326904297 132.0 95.01094818115234 124.0 95.05043029785156 320.0 95.08352661132812 360.0 95.12738800048828 232.0 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